Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PBE1PBE_opt_chloroform.com Output=isavuconazole_2113413_PBE1PBE_opt_chloroform.log Initial command: /opt/g16/l1.exe "/tmp/Gau-113267.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= 113269. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 29-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, s olvent=chloroform) ---------------------------------------------------------------------- 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=7,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=7,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09495375 A.U. after 19 cycles NFock= 19 Conv=0.72D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11347 -24.80042 -24.80013 -19.27344 -14.49817 Alpha occ. eigenvalues -- -14.43635 -14.42854 -14.41279 -14.39662 -10.35198 Alpha occ. eigenvalues -- -10.33983 -10.32910 -10.32308 -10.31710 -10.31333 Alpha occ. eigenvalues -- -10.30458 -10.30140 -10.30098 -10.29836 -10.29173 Alpha occ. eigenvalues -- -10.28567 -10.28305 -10.28214 -10.27537 -10.27411 Alpha occ. eigenvalues -- -10.27136 -10.26583 -10.25658 -10.25073 -10.23336 Alpha occ. eigenvalues -- -8.08076 -6.01760 -6.01394 -6.01175 -1.26094 Alpha occ. eigenvalues -- -1.25587 -1.12209 -1.10585 -1.03137 -0.94693 Alpha occ. eigenvalues -- -0.94347 -0.91767 -0.90295 -0.87958 -0.86371 Alpha occ. eigenvalues -- -0.86144 -0.83529 -0.80208 -0.80069 -0.77659 Alpha occ. eigenvalues -- -0.76983 -0.74534 -0.69627 -0.68428 -0.65796 Alpha occ. eigenvalues -- -0.65677 -0.64170 -0.63560 -0.62487 -0.61530 Alpha occ. eigenvalues -- -0.59943 -0.58922 -0.57370 -0.56586 -0.55847 Alpha occ. eigenvalues -- -0.54789 -0.53847 -0.52425 -0.51961 -0.51241 Alpha occ. eigenvalues -- -0.49793 -0.48979 -0.48674 -0.48037 -0.47722 Alpha occ. eigenvalues -- -0.47050 -0.46308 -0.46004 -0.45405 -0.45336 Alpha occ. eigenvalues -- -0.44505 -0.44188 -0.43551 -0.43156 -0.42857 Alpha occ. eigenvalues -- -0.42356 -0.40547 -0.40318 -0.39324 -0.38784 Alpha occ. eigenvalues -- -0.38564 -0.38171 -0.37843 -0.36693 -0.35547 Alpha occ. eigenvalues -- -0.34922 -0.33914 -0.33530 -0.32848 -0.32183 Alpha occ. eigenvalues -- -0.30868 -0.29853 -0.29341 -0.28295 -0.27435 Alpha occ. eigenvalues -- -0.26927 -0.24967 -0.19552 Alpha virt. eigenvalues -- -0.15631 -0.07423 -0.02602 -0.01668 0.00100 Alpha virt. eigenvalues -- 0.00766 0.01043 0.01275 0.03220 0.03788 Alpha virt. eigenvalues -- 0.05654 0.06623 0.08546 0.10284 0.10511 Alpha virt. eigenvalues -- 0.10960 0.11926 0.12844 0.14055 0.14262 Alpha virt. eigenvalues -- 0.15078 0.15480 0.15828 0.16595 0.17172 Alpha virt. eigenvalues -- 0.17749 0.17858 0.17967 0.18733 0.19260 Alpha virt. eigenvalues -- 0.20199 0.20639 0.21118 0.22198 0.22621 Alpha virt. eigenvalues -- 0.23521 0.24223 0.25178 0.25944 0.26961 Alpha virt. eigenvalues -- 0.27578 0.28867 0.29589 0.30248 0.31054 Alpha virt. eigenvalues -- 0.32427 0.32898 0.34208 0.35115 0.35729 Alpha virt. eigenvalues -- 0.36522 0.37550 0.38956 0.40400 0.40869 Alpha virt. eigenvalues -- 0.41715 0.43741 0.44881 0.45711 0.47212 Alpha virt. eigenvalues -- 0.48093 0.48685 0.49796 0.50098 0.50364 Alpha virt. eigenvalues -- 0.50888 0.51832 0.52781 0.53580 0.53941 Alpha virt. eigenvalues -- 0.54237 0.54554 0.54851 0.55383 0.55903 Alpha virt. eigenvalues -- 0.56529 0.56914 0.57806 0.58122 0.58214 Alpha virt. eigenvalues -- 0.59093 0.59534 0.59771 0.60169 0.60444 Alpha virt. eigenvalues -- 0.60971 0.61833 0.62493 0.62910 0.63062 Alpha virt. eigenvalues -- 0.64377 0.64888 0.65538 0.66057 0.66334 Alpha virt. eigenvalues -- 0.66774 0.67268 0.67416 0.67961 0.68931 Alpha virt. eigenvalues -- 0.70907 0.71036 0.71395 0.72033 0.72831 Alpha virt. eigenvalues -- 0.72982 0.73542 0.74375 0.75234 0.76263 Alpha virt. eigenvalues -- 0.76595 0.77580 0.77859 0.78279 0.78991 Alpha virt. eigenvalues -- 0.79221 0.79636 0.80238 0.80615 0.81124 Alpha virt. eigenvalues -- 0.82582 0.82944 0.83349 0.83817 0.84005 Alpha virt. eigenvalues -- 0.84771 0.85165 0.86358 0.86575 0.87101 Alpha virt. eigenvalues -- 0.87466 0.88209 0.88649 0.89093 0.89494 Alpha virt. eigenvalues -- 0.90357 0.90745 0.91192 0.91891 0.92987 Alpha virt. eigenvalues -- 0.93476 0.94551 0.94930 0.95623 0.96858 Alpha virt. eigenvalues -- 0.97477 0.98691 0.99473 1.00058 1.01252 Alpha virt. eigenvalues -- 1.01977 1.03162 1.04743 1.05885 1.06529 Alpha 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3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017484 4 O 0.000000 0.000000 0.004284 0.007892 -0.000000 0.002699 5 H 0.000000 0.000000 -0.000157 0.000480 -0.000000 -0.000034 6 N 0.000000 -0.041565 -0.029977 0.000015 0.000000 -0.000000 7 N 0.000000 -0.048229 0.002940 -0.000052 -0.000000 -0.000008 8 N 0.000000 0.005456 -0.042042 0.000145 -0.000000 0.000031 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.001070 10 N 0.892362 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.405392 0.005724 -0.000012 0.000000 -0.000000 12 C 0.000000 0.006113 0.392192 0.000739 -0.000000 -0.000005 13 C 0.000000 -0.000132 0.002095 -0.000760 0.000001 -0.001394 14 C 0.000000 0.000003 -0.000284 -0.008955 0.000013 -0.023807 15 C -0.000000 0.000003 0.000098 -0.042944 0.000500 -0.009064 16 C 0.000000 0.000005 0.000049 0.360152 0.005083 -0.000221 17 C -0.000000 0.000002 0.000000 -0.016487 -0.043538 0.000010 18 C -0.000000 0.000000 0.000000 0.006057 0.368057 -0.000016 19 C -0.000000 0.000000 0.000000 0.000091 -0.030751 0.000187 20 C 0.000000 -0.000000 -0.000005 0.003281 0.002746 -0.000125 21 C -0.000000 -0.000000 0.000037 0.000599 0.000003 0.350920 22 C 0.000000 -0.000000 -0.000000 -0.000016 -0.000000 -0.027109 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000049 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000424 25 C 0.001073 0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005072 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040675 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.247208 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040697 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004654 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.661115 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.508133 -0.000105 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000105 0.477284 0.000073 0.000000 -0.000001 34 H -0.000000 0.000000 0.000073 0.529089 -0.000130 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000130 0.537970 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.471790 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000196 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.005078 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005259 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 -0.000092 -0.000001 -0.000000 0.000497 43 H 0.000000 0.000005 0.001031 -0.000007 -0.000000 0.000116 37 38 39 40 41 42 1 S -0.026768 -0.000000 -0.000000 -0.000000 0.000095 -0.000022 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.012177 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002878 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000203 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000175 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.004717 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029528 9 N 0.003817 0.000020 0.000001 -0.000004 0.015933 0.000002 10 N 0.000000 -0.000000 0.000530 0.000502 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000056 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003839 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.375196 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.029889 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005842 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000061 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000084 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001098 21 C -0.000076 0.000000 0.000000 -0.000000 -0.000037 -0.000682 22 C 0.002506 -0.000002 -0.000000 0.000000 -0.000316 0.000155 23 C 0.361463 0.004258 0.000005 0.000001 0.000584 0.000000 24 C -0.006534 -0.010106 -0.000164 -0.000158 -0.011189 0.000000 25 C -0.004629 -0.035449 0.002620 0.002791 -0.038741 0.000000 26 C 0.002310 0.374050 -0.027263 0.000475 0.004306 0.000000 27 C 0.000069 -0.029845 0.380316 0.003828 0.000428 -0.000000 28 C 0.000001 0.003344 -0.038212 -0.039277 0.003390 0.000000 29 C 0.000001 0.000497 0.003748 0.381028 -0.031901 -0.000000 30 C -0.000172 0.004280 0.000534 -0.027265 0.378096 -0.000000 31 C 0.000000 -0.000196 -0.005078 -0.005259 -0.000171 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000021 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000092 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000081 0.000497 37 H 0.443591 0.002536 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002536 0.529563 -0.004108 0.000014 -0.000130 0.000000 39 H -0.000002 -0.004108 0.509333 -0.000129 0.000014 0.000000 40 H 0.000000 0.000014 -0.000129 0.509555 -0.003947 0.000000 41 H -0.000008 -0.000130 0.000014 -0.003947 0.507243 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485444 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016906 43 1 S 0.000964 2 F -0.000000 3 F 0.000133 4 O -0.001428 5 H -0.000301 6 N 0.000110 7 N 0.002543 8 N -0.036824 9 N -0.000023 10 N 0.000000 11 C -0.000216 12 C -0.000828 13 C 0.387346 14 C -0.041272 15 C 0.005949 16 C 0.000015 17 C -0.000001 18 C 0.000000 19 C -0.000001 20 C 0.000007 21 C -0.002317 22 C 0.001024 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 0.001031 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 -0.016906 43 H 0.506966 Mulliken charges: 1 1 S 0.403247 2 F -0.295778 3 F -0.304430 4 O -0.564305 5 H 0.353075 6 N -0.509207 7 N -0.279782 8 N -0.305577 9 N -0.500812 10 N -0.514331 11 C 0.187933 12 C 0.284739 13 C -0.072246 14 C 0.147684 15 C -0.023111 16 C -0.230387 17 C 0.350161 18 C -0.224779 19 C -0.155732 20 C 0.317859 21 C -0.081521 22 C 0.044940 23 C -0.366351 24 C 0.289816 25 C 0.046608 26 C -0.151827 27 C -0.114945 28 C 0.040387 29 C -0.109220 30 C -0.134414 31 C 0.280593 32 H 0.164939 33 H 0.186823 34 H 0.161540 35 H 0.159942 36 H 0.212141 37 H 0.221895 38 H 0.161274 39 H 0.177857 40 H 0.177845 41 H 0.176271 42 H 0.197269 43 H 0.193916 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.403247 2 F -0.295778 3 F -0.304430 4 O -0.211230 6 N -0.509207 7 N -0.279782 8 N -0.305577 9 N -0.500812 10 N -0.514331 11 C 0.352871 12 C 0.471561 13 C 0.318940 14 C 0.147684 15 C -0.023111 16 C -0.068847 17 C 0.350161 18 C -0.064837 19 C -0.155732 20 C 0.317859 21 C 0.130621 22 C 0.044940 23 C -0.144456 24 C 0.289816 25 C 0.046608 26 C 0.009447 27 C 0.062912 28 C 0.040387 29 C 0.068625 30 C 0.041857 31 C 0.280593 Electronic spatial extent (au): = 101888.7278 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1555 Y= -8.0407 Z= 4.6100 Tot= 9.2698 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.9166 YY= -294.4698 ZZ= -198.8725 XY= -8.2439 XZ= 34.5237 YZ= -42.3043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.5031 YY= -69.0502 ZZ= 26.5472 XY= -8.2439 XZ= 34.5237 YZ= -42.3043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1150.8635 YYY= -5382.4510 ZZZ= -5276.4869 XYY= -515.6833 XXY= -1394.2944 XXZ= -1163.8024 XZZ= 26.2918 YZZ= -2379.6831 YYZ= -2029.6787 XYZ= 179.7320 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7779.0420 YYYY= -77811.1862 ZZZZ= -110540.1098 XXXY= -8332.0787 XXXZ= -5442.4397 YYYX= -10007.4802 YYYZ= -37416.0400 ZZZX= -1285.4707 ZZZY= -52028.8162 XXYY= -12330.2648 XXZZ= -12562.3220 YYZZ= -35808.4675 XXYZ= -9074.9432 YYXZ= -983.5012 ZZXY= -183.3036 N-N= 2.805172138110D+03 E-N=-9.715051810986D+03 KE= 1.741000126818D+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 -0.001150466 0.001358589 0.003628206 2 9 -0.001342586 -0.002101860 -0.002208806 3 9 0.002368522 0.002034248 0.002080997 4 8 -0.002994271 0.001639453 -0.000061591 5 1 0.002972842 -0.000650782 -0.000299353 6 7 0.000242547 0.001203642 -0.001846068 7 7 0.000046573 -0.001592065 -0.000195915 8 7 -0.000427101 -0.001694626 -0.001408850 9 7 -0.000389484 0.000281810 0.001805283 10 7 -0.000199452 0.000296460 0.000701715 11 6 0.000666449 0.001440551 -0.002944295 12 6 -0.000987721 0.000173636 0.004702831 13 6 0.000896163 0.000581390 0.003101360 14 6 -0.001325004 -0.003839437 -0.001010680 15 6 0.001864763 0.000612608 0.001922291 16 6 0.000523058 -0.001202084 -0.001287096 17 6 0.000782775 0.002695138 0.002522731 18 6 -0.001001588 -0.004589909 -0.000082031 19 6 0.002292950 0.010189068 0.001774911 20 6 -0.005069494 -0.006684497 -0.004825240 21 6 0.000069996 0.000210145 0.001201748 22 6 0.000359269 -0.002515661 -0.001530301 23 6 0.001454841 -0.002662946 -0.004338060 24 6 0.000053745 0.004026272 -0.000633456 25 6 -0.000270310 0.000313436 0.000604380 26 6 0.000309862 -0.001625705 -0.000322620 27 6 -0.000242577 -0.000656198 0.001321266 28 6 0.000310907 -0.000573601 -0.001017083 29 6 -0.000219726 0.001892538 0.000149542 30 6 0.000026452 0.000341311 -0.000194217 31 6 0.000329087 -0.000397199 -0.001183347 32 1 0.000033600 0.000048746 0.000011143 33 1 0.000085188 0.000533851 0.000226048 34 1 -0.000338719 0.000185735 0.000828593 35 1 0.000164604 -0.000010117 -0.000378251 36 1 0.000312372 0.000168769 -0.000056828 37 1 0.000228105 -0.000053994 -0.000322890 38 1 -0.000230032 0.000553784 0.000367302 39 1 0.000154557 -0.000114051 -0.000628604 40 1 0.000146061 -0.000287545 -0.000442667 41 1 -0.000226077 0.000227848 0.000620744 42 1 0.000023413 -0.000419268 0.000274218 43 1 -0.000304095 0.000662516 -0.000627059 ------------------------------------------------------------------- Cartesian Forces: Max 0.010189068 RMS 0.001902455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006122525 RMS 0.001010824 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=-8.97160752D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03361098 RMS(Int)= 0.00047250 Iteration 2 RMS(Cart)= 0.00074179 RMS(Int)= 0.00001281 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00001280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35590 -0.00137 0.00000 -0.00489 -0.00489 3.35102 R2 3.21010 -0.00406 0.00000 -0.01136 -0.01137 3.19873 R3 2.52925 0.00326 0.00000 0.00565 0.00565 2.53490 R4 2.56311 0.00375 0.00000 0.00697 0.00697 2.57007 R5 1.83227 -0.00282 0.00000 -0.00527 -0.00527 1.82701 R6 2.66746 -0.00095 0.00000 -0.00216 -0.00216 2.66530 R7 2.56706 0.00021 0.00000 0.00072 0.00072 2.56778 R8 2.48652 0.00359 0.00000 0.00581 0.00581 2.49233 R9 2.55225 0.00101 0.00000 0.00154 0.00154 2.55379 R10 2.49260 0.00039 0.00000 0.00069 0.00069 2.49329 R11 2.55000 -0.00240 0.00000 -0.00458 -0.00458 2.54542 R12 2.71645 0.00128 0.00000 0.00320 0.00320 2.71965 R13 2.52493 0.00103 0.00000 0.00183 0.00183 2.52676 R14 2.54130 -0.00197 0.00000 -0.00343 -0.00343 2.53788 R15 2.19514 0.00079 0.00000 0.00062 0.00062 2.19576 R16 2.04419 0.00002 0.00000 0.00005 0.00005 2.04424 R17 2.04270 -0.00035 0.00000 -0.00097 -0.00097 2.04173 R18 2.92038 0.00011 0.00000 0.00039 0.00039 2.92078 R19 2.05778 -0.00036 0.00000 -0.00103 -0.00103 2.05675 R20 2.06828 -0.00093 0.00000 -0.00271 -0.00271 2.06557 R21 2.96636 0.00020 0.00000 0.00075 0.00075 2.96711 R22 2.78523 -0.00016 0.00000 -0.00046 -0.00046 2.78477 R23 2.64224 -0.00057 0.00000 -0.00147 -0.00148 2.64076 R24 2.63719 0.00050 0.00000 0.00113 0.00113 2.63831 R25 2.62190 -0.00019 0.00000 -0.00065 -0.00066 2.62124 R26 2.04832 -0.00023 0.00000 -0.00064 -0.00064 2.04768 R27 2.64455 0.00048 0.00000 0.00100 0.00100 2.64556 R28 2.58792 0.00406 0.00000 0.00815 0.00816 2.59608 R29 2.05760 0.00010 0.00000 0.00028 0.00028 2.05788 R30 2.57365 0.00155 0.00000 0.00318 0.00319 2.57683 R31 2.62183 -0.00148 0.00000 -0.00309 -0.00309 2.61874 R32 2.05016 0.00016 0.00000 0.00046 0.00046 2.05062 R33 2.63287 0.00284 0.00000 0.00606 0.00606 2.63893 R34 2.04407 -0.00017 0.00000 -0.00048 -0.00048 2.04359 R35 2.78003 -0.00000 0.00000 -0.00000 -0.00000 2.78003 R36 2.64663 0.00047 0.00000 0.00104 0.00104 2.64767 R37 2.64748 0.00075 0.00000 0.00163 0.00163 2.64910 R38 2.61786 -0.00035 0.00000 -0.00071 -0.00071 2.61714 R39 2.05192 -0.00062 0.00000 -0.00175 -0.00175 2.05017 R40 2.64701 0.00051 0.00000 0.00114 0.00114 2.64816 R41 2.05066 -0.00043 0.00000 -0.00121 -0.00121 2.04945 R42 2.64724 0.00047 0.00000 0.00102 0.00102 2.64827 R43 2.70224 -0.00050 0.00000 -0.00122 -0.00122 2.70102 R44 2.61763 -0.00065 0.00000 -0.00137 -0.00137 2.61626 R45 2.05088 -0.00036 0.00000 -0.00103 -0.00103 2.04985 R46 2.04977 -0.00037 0.00000 -0.00103 -0.00103 2.04874 A1 1.55260 0.00002 0.00000 -0.00042 -0.00044 1.55216 A2 1.88778 0.00211 0.00000 0.01314 0.01314 1.90092 A3 1.78502 0.00094 0.00000 0.00541 0.00541 1.79043 A4 1.78229 0.00180 0.00000 0.00671 0.00671 1.78900 A5 1.91464 -0.00011 0.00000 -0.00121 -0.00121 1.91343 A6 2.10542 0.00122 0.00000 0.00532 0.00532 2.11074 A7 2.26193 -0.00111 0.00000 -0.00397 -0.00397 2.25796 A8 1.96088 -0.00114 0.00000 -0.00412 -0.00412 1.95676 A9 2.01551 -0.00211 0.00000 -0.00859 -0.00859 2.00692 A10 2.14816 0.00110 0.00000 0.00458 0.00458 2.15274 A11 2.11949 0.00101 0.00000 0.00402 0.00401 2.12351 A12 1.92729 -0.00052 0.00000 -0.00231 -0.00232 1.92497 A13 2.21361 0.00072 0.00000 0.00403 0.00403 2.21764 A14 2.14229 -0.00020 0.00000 -0.00171 -0.00171 2.14057 A15 1.96450 -0.00126 0.00000 -0.00567 -0.00567 1.95883 A16 1.87400 0.00059 0.00000 0.00416 0.00417 1.87817 A17 1.91244 0.00019 0.00000 -0.00080 -0.00080 1.91164 A18 1.91953 0.00029 0.00000 0.00191 0.00191 1.92144 A19 1.87984 0.00049 0.00000 0.00183 0.00183 1.88166 A20 1.91348 -0.00031 0.00000 -0.00146 -0.00147 1.91201 A21 1.83540 -0.00003 0.00000 0.00110 0.00113 1.83653 A22 1.94216 0.00010 0.00000 0.00537 0.00537 1.94753 A23 1.95232 0.00084 0.00000 0.00854 0.00855 1.96086 A24 1.92756 0.00027 0.00000 -0.00165 -0.00169 1.92587 A25 1.96063 -0.00109 0.00000 -0.01064 -0.01065 1.94998 A26 1.84794 -0.00010 0.00000 -0.00267 -0.00273 1.84521 A27 2.09101 -0.00039 0.00000 -0.00119 -0.00119 2.08982 A28 2.11577 0.00088 0.00000 0.00382 0.00382 2.11959 A29 2.07438 -0.00049 0.00000 -0.00254 -0.00254 2.07183 A30 2.08699 -0.00078 0.00000 -0.00462 -0.00467 2.08232 A31 2.12966 -0.00001 0.00000 0.00032 0.00028 2.12994 A32 2.06332 0.00081 0.00000 0.00551 0.00548 2.06880 A33 2.07167 -0.00107 0.00000 -0.00353 -0.00357 2.06810 A34 2.09142 0.00014 0.00000 0.00126 0.00122 2.09265 A35 2.11776 0.00095 0.00000 0.00325 0.00322 2.12098 A36 2.03981 0.00219 0.00000 0.01029 0.01029 2.05009 A37 2.08208 -0.00117 0.00000 -0.00510 -0.00516 2.07693 A38 2.15807 -0.00099 0.00000 -0.00398 -0.00403 2.15404 A39 2.15564 -0.00612 0.00000 -0.02348 -0.02342 2.13222 A40 2.07592 -0.00188 0.00000 -0.00760 -0.00762 2.06830 A41 2.12044 -0.00237 0.00000 -0.00955 -0.00956 2.11087 A42 2.08570 0.00425 0.00000 0.01731 0.01733 2.10303 A43 2.23133 0.00032 0.00000 0.00149 0.00147 2.23280 A44 2.04679 -0.00033 0.00000 -0.00169 -0.00171 2.04508 A45 2.00491 0.00001 0.00000 0.00038 0.00037 2.00527 A46 1.96493 0.00089 0.00000 0.00351 0.00350 1.96844 A47 2.18869 0.00024 0.00000 0.00084 0.00083 2.18952 A48 2.12854 -0.00114 0.00000 -0.00470 -0.00471 2.12383 A49 1.94459 0.00052 0.00000 0.00209 0.00207 1.94667 A50 2.10284 -0.00060 0.00000 -0.00319 -0.00319 2.09965 A51 2.23569 0.00008 0.00000 0.00105 0.00106 2.23675 A52 2.00168 -0.00028 0.00000 -0.00100 -0.00101 2.00067 A53 2.08921 0.00084 0.00000 0.00331 0.00332 2.09253 A54 2.19222 -0.00056 0.00000 -0.00227 -0.00227 2.18995 A55 2.12666 -0.00106 0.00000 -0.00428 -0.00428 2.12238 A56 2.08050 0.00029 0.00000 0.00110 0.00110 2.08160 A57 2.07602 0.00076 0.00000 0.00318 0.00318 2.07920 A58 2.10802 -0.00050 0.00000 -0.00205 -0.00205 2.10597 A59 2.10336 0.00058 0.00000 0.00310 0.00310 2.10646 A60 2.07176 -0.00008 0.00000 -0.00104 -0.00104 2.07073 A61 2.09204 -0.00054 0.00000 -0.00218 -0.00218 2.08986 A62 2.10237 -0.00024 0.00000 -0.00208 -0.00208 2.10029 A63 2.08878 0.00078 0.00000 0.00426 0.00426 2.09303 A64 2.09036 0.00123 0.00000 0.00509 0.00509 2.09545 A65 2.09443 -0.00048 0.00000 -0.00200 -0.00200 2.09244 A66 2.09839 -0.00075 0.00000 -0.00310 -0.00310 2.09529 A67 2.09342 -0.00085 0.00000 -0.00371 -0.00371 2.08971 A68 2.08817 0.00085 0.00000 0.00446 0.00446 2.09264 A69 2.10159 0.00001 0.00000 -0.00076 -0.00076 2.10084 A70 2.10650 -0.00010 0.00000 -0.00033 -0.00033 2.10617 A71 2.07281 0.00066 0.00000 0.00395 0.00395 2.07676 A72 2.10387 -0.00056 0.00000 -0.00362 -0.00362 2.10026 A73 3.13994 0.00006 0.00000 0.00329 0.00329 3.14322 A74 3.14127 0.00001 0.00000 0.00031 0.00031 3.14158 D1 -0.00311 -0.00010 0.00000 -0.00719 -0.00719 -0.01031 D2 3.09033 -0.00029 0.00000 -0.01525 -0.01528 3.07505 D3 -0.00454 0.00015 0.00000 0.00924 0.00923 0.00468 D4 3.12615 0.00009 0.00000 0.00487 0.00487 3.13102 D5 -2.90331 -0.00026 0.00000 0.00616 0.00616 -2.89714 D6 -0.81603 0.00011 0.00000 0.00772 0.00770 -0.80833 D7 1.24700 0.00060 0.00000 0.01353 0.01355 1.26055 D8 0.00335 -0.00006 0.00000 -0.00220 -0.00219 0.00115 D9 3.13754 -0.00004 0.00000 -0.00147 -0.00147 3.13607 D10 -0.00673 0.00004 0.00000 0.00150 0.00150 -0.00523 D11 3.13296 0.00012 0.00000 0.00448 0.00449 3.13745 D12 -0.00553 -0.00004 0.00000 -0.00084 -0.00085 -0.00638 D13 -3.09932 -0.00004 0.00000 -0.00350 -0.00351 -3.10283 D14 0.00134 0.00006 0.00000 0.00191 0.00190 0.00324 D15 -3.13298 0.00003 0.00000 0.00119 0.00119 -3.13179 D16 0.00817 -0.00001 0.00000 -0.00050 -0.00050 0.00767 D17 -3.13162 -0.00009 0.00000 -0.00334 -0.00333 -3.13495 D18 3.09637 0.00008 0.00000 0.00281 0.00280 3.09917 D19 -0.04342 -0.00000 0.00000 -0.00004 -0.00004 -0.04345 D20 1.77852 0.00004 0.00000 0.00294 0.00294 1.78145 D21 -0.33638 0.00006 0.00000 0.00125 0.00125 -0.33513 D22 -2.41344 -0.00002 0.00000 0.00103 0.00104 -2.41241 D23 -1.30465 -0.00001 0.00000 -0.00047 -0.00048 -1.30513 D24 2.86363 0.00000 0.00000 -0.00216 -0.00216 2.86148 D25 0.78657 -0.00007 0.00000 -0.00238 -0.00238 0.78420 D26 0.01020 0.00003 0.00000 0.00299 0.00297 0.01318 D27 -3.08513 0.00017 0.00000 0.01057 0.01055 -3.07458 D28 -0.01407 0.00010 0.00000 0.00435 0.00434 -0.00973 D29 3.14031 0.00004 0.00000 0.00032 0.00030 3.14062 D30 1.14997 -0.00018 0.00000 -0.00812 -0.00813 1.14185 D31 -0.94699 -0.00043 0.00000 -0.01430 -0.01429 -0.96129 D32 -3.00573 0.00021 0.00000 -0.00306 -0.00306 -3.00879 D33 -3.04452 -0.00005 0.00000 -0.00526 -0.00527 -3.04978 D34 1.14170 -0.00031 0.00000 -0.01144 -0.01143 1.13027 D35 -0.91704 0.00034 0.00000 -0.00019 -0.00020 -0.91724 D36 -0.96003 0.00003 0.00000 -0.00484 -0.00484 -0.96487 D37 -3.05700 -0.00022 0.00000 -0.01102 -0.01101 -3.06801 D38 1.16745 0.00042 0.00000 0.00022 0.00022 1.16767 D39 -0.06868 0.00047 0.00000 0.06087 0.06087 -0.00780 D40 -3.14106 0.00045 0.00000 0.05945 0.05945 -3.08162 D41 1.96292 0.00067 0.00000 0.06449 0.06449 2.02742 D42 -1.10946 0.00065 0.00000 0.06307 0.06307 -1.04640 D43 -2.19360 -0.00056 0.00000 0.04907 0.04907 -2.14453 D44 1.01720 -0.00057 0.00000 0.04765 0.04764 1.06485 D45 0.10867 -0.00011 0.00000 0.00556 0.00554 0.11422 D46 -3.01261 -0.00031 0.00000 -0.00606 -0.00607 -3.01868 D47 -1.95082 0.00008 0.00000 0.00551 0.00554 -1.94528 D48 1.21108 -0.00012 0.00000 -0.00611 -0.00608 1.20501 D49 2.22706 0.00043 0.00000 0.01535 0.01534 2.24239 D50 -0.89422 0.00024 0.00000 0.00373 0.00372 -0.89050 D51 -3.10014 -0.00009 0.00000 -0.00566 -0.00566 -3.10581 D52 -0.04625 0.00029 0.00000 0.01105 0.01104 -0.03522 D53 -0.02612 -0.00002 0.00000 -0.00402 -0.00403 -0.03014 D54 3.02777 0.00036 0.00000 0.01269 0.01267 3.04045 D55 0.06673 -0.00001 0.00000 -0.00106 -0.00107 0.06565 D56 -3.12513 0.00010 0.00000 0.00206 0.00205 -3.12308 D57 -3.00631 -0.00003 0.00000 -0.00252 -0.00253 -3.00884 D58 0.08502 0.00007 0.00000 0.00060 0.00059 0.08561 D59 -3.13816 -0.00022 0.00000 -0.00988 -0.00984 3.13518 D60 -0.06996 0.00018 0.00000 0.00544 0.00545 -0.06452 D61 0.08781 -0.00056 0.00000 -0.02572 -0.02572 0.06209 D62 -3.12718 -0.00016 0.00000 -0.01040 -0.01043 -3.13761 D63 -3.11205 0.00037 0.00000 0.01393 0.01395 -3.09809 D64 0.11259 -0.00003 0.00000 -0.00148 -0.00146 0.11113 D65 0.10376 0.00002 0.00000 -0.00136 -0.00135 0.10241 D66 -2.95479 -0.00039 0.00000 -0.01676 -0.01676 -2.97155 D67 -0.04353 -0.00008 0.00000 -0.00274 -0.00274 -0.04627 D68 3.01105 0.00035 0.00000 0.01338 0.01340 3.02445 D69 3.03964 0.00021 0.00000 0.00654 0.00652 3.04615 D70 -0.05037 0.00008 0.00000 0.00325 0.00324 -0.04713 D71 0.08143 0.00005 0.00000 0.00174 0.00173 0.08316 D72 -3.11257 -0.00009 0.00000 -0.00681 -0.00681 -3.11937 D73 -3.08006 0.00024 0.00000 0.01310 0.01310 -3.06697 D74 0.00913 0.00009 0.00000 0.00455 0.00456 0.01369 D75 0.01157 -0.00016 0.00000 -0.00986 -0.00986 0.00171 D76 3.13950 -0.00009 0.00000 -0.00551 -0.00552 3.13398 D77 -3.11809 -0.00010 0.00000 -0.00505 -0.00504 -3.12313 D78 0.00984 -0.00003 0.00000 -0.00070 -0.00070 0.00914 D79 -3.04800 0.00000 0.00000 -0.00007 -0.00007 -3.04806 D80 0.09275 0.00001 0.00000 0.00006 0.00006 0.09281 D81 0.10789 -0.00006 0.00000 -0.00458 -0.00458 0.10330 D82 -3.03455 -0.00006 0.00000 -0.00445 -0.00445 -3.03900 D83 -3.13788 -0.00001 0.00000 -0.00058 -0.00058 -3.13846 D84 0.01307 -0.00004 0.00000 -0.00189 -0.00189 0.01117 D85 0.00456 -0.00002 0.00000 -0.00071 -0.00071 0.00385 D86 -3.12768 -0.00004 0.00000 -0.00202 -0.00202 -3.12970 D87 3.13804 0.00002 0.00000 0.00098 0.00098 3.13903 D88 -0.00299 0.00003 0.00000 0.00117 0.00117 -0.00182 D89 -0.00437 0.00002 0.00000 0.00111 0.00111 -0.00326 D90 3.13778 0.00003 0.00000 0.00129 0.00129 3.13907 D91 -0.00149 -0.00000 0.00000 -0.00014 -0.00014 -0.00164 D92 -3.13986 -0.00001 0.00000 -0.00048 -0.00048 -3.14034 D93 3.13092 0.00003 0.00000 0.00117 0.00117 3.13208 D94 -0.00745 0.00002 0.00000 0.00083 0.00083 -0.00662 D95 -0.00183 0.00001 0.00000 0.00062 0.00062 -0.00121 D96 3.14152 0.00000 0.00000 0.00007 0.00007 -3.14159 D97 3.13657 0.00002 0.00000 0.00094 0.00094 3.13751 D98 -0.00327 0.00001 0.00000 0.00040 0.00040 -0.00287 D99 0.00201 -0.00000 0.00000 -0.00022 -0.00022 0.00179 D100 -3.14033 -0.00001 0.00000 -0.00050 -0.00050 -3.14083 D101 -3.14134 0.00001 0.00000 0.00032 0.00032 -3.14102 D102 -0.00050 0.00000 0.00000 0.00005 0.00005 -0.00045 D103 0.00112 -0.00001 0.00000 -0.00065 -0.00065 0.00047 D104 -3.14105 -0.00002 0.00000 -0.00083 -0.00083 3.14131 D105 -3.13972 -0.00001 0.00000 -0.00037 -0.00037 -3.14009 D106 0.00130 -0.00001 0.00000 -0.00056 -0.00056 0.00074 Item Value Threshold Converged? Maximum Force 0.006123 0.000002 NO RMS Force 0.001011 0.000001 NO Maximum Displacement 0.176026 0.000006 NO RMS Displacement 0.033787 0.000004 NO Predicted change in Energy=-4.606368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.194332 5.339320 7.727796 2 9 0 -0.375226 7.428955 1.506476 3 9 0 3.053417 10.151665 4.739266 4 8 0 2.725197 5.921919 5.036458 5 1 0 1.775581 5.743199 5.004687 6 7 0 5.132955 6.106868 1.608246 7 7 0 4.910240 8.156623 2.530597 8 7 0 4.746536 7.195307 3.466211 9 7 0 1.876628 7.711394 8.748117 10 7 0 -0.117173 9.168008 15.935013 11 6 0 5.141326 7.454878 1.437458 12 6 0 4.877303 5.981966 2.896072 13 6 0 4.421827 7.534551 4.826617 14 6 0 2.925113 7.314019 5.143041 15 6 0 2.029532 8.105798 4.125046 16 6 0 1.182294 7.408999 3.259322 17 6 0 0.426924 8.114782 2.334477 18 6 0 0.435119 9.514249 2.297951 19 6 0 1.313338 10.164593 3.130463 20 6 0 2.115719 9.494152 4.005737 21 6 0 2.567388 7.831073 6.475819 22 6 0 2.202465 7.107990 7.600259 23 6 0 1.760735 5.490425 9.357023 24 6 0 1.635704 6.829742 9.732119 25 6 0 1.262865 7.309939 11.071753 26 6 0 1.111628 6.429880 12.151416 27 6 0 0.756407 6.902773 13.403705 28 6 0 0.547682 8.275214 13.595027 29 6 0 0.699622 9.164573 12.522699 30 6 0 1.054314 8.681237 11.274771 31 6 0 0.180988 8.766700 14.886123 32 1 0 5.328124 7.932391 0.484935 33 1 0 4.779450 5.062088 3.454283 34 1 0 1.142563 6.326285 3.241819 35 1 0 -0.288370 10.030182 1.668453 36 1 0 2.578691 8.907948 6.609043 37 1 0 1.602688 4.609183 9.963571 38 1 0 1.277573 5.365174 12.025396 39 1 0 0.641921 6.216961 14.236016 40 1 0 0.538105 10.226506 12.673903 41 1 0 1.174257 9.360450 10.438317 42 1 0 4.685788 8.579628 4.977373 43 1 0 5.003432 6.908412 5.508121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047980 0.000000 3 F 5.729573 5.442396 0.000000 4 O 2.804379 4.934020 4.252858 0.000000 5 H 2.784564 4.439056 4.597596 0.966810 0.000000 6 N 6.831803 5.665539 5.521608 4.193345 4.789575 7 N 6.505708 5.432722 3.508020 4.005952 4.666029 8 N 5.302786 5.488861 3.636946 2.858846 3.647204 9 N 2.601678 7.588938 4.838455 4.206983 4.230517 10 N 9.346674 14.535253 11.677541 11.721547 11.609645 11 C 7.261454 5.517044 4.746995 4.597873 5.194536 12 C 5.563891 5.622616 4.910226 3.035855 3.758184 13 C 4.265866 5.834912 2.954566 2.350141 3.200511 14 C 3.333833 4.912235 2.869099 1.410414 1.951421 15 C 4.545368 3.619100 2.368793 2.466566 2.533798 16 C 5.027431 2.344938 3.635045 2.783913 2.484588 17 C 6.317817 1.341413 4.102483 4.170301 3.817499 18 C 7.071640 2.373087 3.636180 5.064456 4.831571 19 C 6.722714 3.601707 2.369871 4.860703 4.824428 20 C 5.578758 4.088538 1.360024 3.767585 3.896568 21 C 2.813441 5.789218 2.938876 2.396149 2.674024 22 C 1.773281 6.624326 4.263023 2.872819 2.963424 23 C 1.692696 8.363690 6.687441 4.447882 4.359696 24 C 2.559439 8.489057 6.162277 4.905137 4.852706 25 C 3.991618 9.705258 7.168115 6.363160 6.287038 26 C 4.682946 10.794611 8.518345 7.313293 7.210278 27 C 6.060360 11.962505 9.534362 8.651534 8.539721 28 C 6.764268 12.153229 9.392778 9.139402 9.039512 29 C 6.313305 11.203787 8.191248 8.406044 8.329706 30 C 5.004906 9.951451 6.990808 7.022979 6.961770 31 C 8.187926 13.457856 10.636150 10.563223 10.455959 32 H 8.306847 5.815943 5.310254 5.615477 6.151527 33 H 5.002261 5.997224 5.525773 2.731765 3.448318 34 H 4.712145 2.555578 4.530700 2.426720 1.961735 35 H 8.055038 2.607712 4.540065 6.107607 5.811073 36 H 3.759581 6.078588 2.295270 3.377996 3.637936 37 H 2.425249 9.131578 7.753521 5.221087 5.089835 38 H 4.394369 10.846134 8.896730 7.158969 7.048495 39 H 6.748123 12.827498 10.558668 9.437106 9.312738 40 H 7.147843 11.548675 8.324113 9.035675 8.969296 41 H 4.955499 9.268730 6.052804 6.588550 6.555184 42 H 4.926640 6.243799 2.278735 3.303153 4.063912 43 H 3.908971 6.724142 3.861656 2.527051 3.468457 6 7 8 9 10 6 N 0.000000 7 N 2.258723 0.000000 8 N 2.187705 1.351407 0.000000 9 N 8.009740 6.932431 6.033345 0.000000 10 N 15.562476 14.351869 13.528423 7.599239 0.000000 11 C 1.358812 1.319393 2.083044 8.010605 15.516627 12 C 1.318884 2.205400 1.346980 6.800103 14.321649 13 C 3.591921 2.428422 1.439176 4.678405 12.110621 14 C 4.338958 3.387562 2.478595 3.775421 11.364833 15 C 4.467800 3.292921 2.940267 4.642384 12.050392 16 C 4.475413 3.871378 3.576631 5.540796 12.862965 17 C 5.167771 4.487799 4.559090 6.587803 13.652102 18 C 5.844280 4.682306 5.032956 6.850758 13.652632 19 C 5.776829 4.162870 4.551509 6.155771 12.922694 20 C 5.130825 3.431380 3.535106 5.072038 12.140832 21 C 5.766133 4.599970 3.769699 2.377985 9.923236 22 C 6.744942 5.842359 4.854923 1.337103 8.893397 23 C 8.473217 7.976722 6.820799 2.305840 7.766666 24 C 8.874154 8.021541 7.005177 1.342987 6.856819 25 C 10.294802 9.325855 8.366204 2.436628 5.385928 26 C 11.288660 10.486718 9.446228 3.716173 4.829379 27 C 12.606367 11.706877 10.712633 4.856260 3.507413 28 C 13.015735 11.894015 11.017689 5.057323 2.591264 29 C 12.170838 10.889784 10.113135 4.212427 3.508710 30 C 10.802980 9.570996 8.764365 2.828564 4.829822 31 C 14.418693 13.243755 12.398706 6.454764 1.161945 32 H 2.152313 2.099913 3.125627 8.957781 16.428113 33 H 2.150437 3.232096 2.133506 6.593169 14.021559 34 H 4.317399 4.248690 3.714051 5.725094 13.068263 35 H 6.692293 5.592768 6.051341 7.757941 14.293614 36 H 6.275212 4.757556 4.184505 2.549563 9.711283 37 H 9.193329 8.875435 7.667301 3.343065 7.707070 38 H 11.132434 10.542280 9.415028 4.074821 5.629561 39 H 13.403063 12.609429 11.566924 5.820212 3.488766 40 H 12.670155 11.237734 10.567907 4.850694 3.490651 41 H 10.209174 8.828296 8.127686 2.463633 5.649646 42 H 4.203036 2.493196 2.050279 4.781603 11.978501 43 H 3.983500 3.229918 2.077908 4.573757 11.834121 11 12 13 14 15 11 C 0.000000 12 C 2.089672 0.000000 13 C 3.465606 2.518925 0.000000 14 C 4.320044 3.261025 1.545610 0.000000 15 C 4.162942 3.759100 2.557655 1.570125 0.000000 16 C 4.358351 3.977621 3.600937 2.568042 1.397433 17 C 4.844141 4.966907 4.744120 3.843202 2.403033 18 C 5.208632 5.706818 5.119297 4.374428 2.804312 19 C 4.986212 5.500105 4.410981 3.843703 2.395989 20 C 4.461949 4.603602 3.135604 2.588737 1.396134 21 C 5.670252 4.644297 2.499347 1.473638 2.427117 22 C 6.836472 5.527393 3.577794 2.569551 3.619756 23 C 8.832155 7.190167 5.637769 4.736973 5.855426 24 C 9.026714 7.613030 5.685348 4.791318 5.763912 25 C 10.386679 9.037114 7.002229 6.157330 7.034054 26 C 11.492518 10.002116 8.113593 7.292993 8.250689 27 C 12.756308 11.324311 9.348844 8.550496 9.442544 28 C 13.022326 11.767423 9.614706 8.832448 9.586716 29 C 12.063762 10.966037 8.702957 7.926961 8.567978 30 C 10.722888 9.597078 7.364354 6.554943 7.238836 31 C 14.394180 13.174652 10.986199 10.225857 10.938679 32 H 1.081764 3.133844 4.453072 5.277764 4.915403 33 H 3.150234 1.080439 2.850310 3.370707 4.156457 34 H 4.529850 3.766481 3.837325 2.787068 2.175653 35 H 6.013912 6.676771 6.195815 5.456810 3.887258 36 H 5.951789 5.256533 2.908678 2.193120 2.667445 37 H 9.659945 7.909310 6.549322 5.683525 6.818863 38 H 11.462978 9.832754 8.149537 7.340245 8.395951 39 H 13.622781 12.107354 10.225484 9.439211 10.379060 40 H 12.455090 11.508725 9.160230 8.419874 8.933349 41 H 10.019196 9.056057 6.735858 5.940818 6.493307 42 H 3.742135 3.334117 1.088388 2.174669 2.829606 43 H 4.109493 2.774349 1.093052 2.148769 3.491520 16 17 18 19 20 16 C 0.000000 17 C 1.387102 0.000000 18 C 2.431991 1.399968 0.000000 19 C 2.761715 2.370875 1.373788 0.000000 20 C 2.403389 2.747326 2.396112 1.363602 0.000000 21 C 3.527391 4.670417 4.983396 4.267243 3.011834 22 C 4.469350 5.647534 6.085069 5.487480 4.315308 23 C 6.418526 7.614621 8.232795 7.798593 6.692691 24 C 6.514462 7.605102 7.994675 7.403175 6.334110 25 C 7.813475 8.813998 9.084258 8.438938 7.444913 26 C 8.946117 9.983987 10.347066 9.765570 8.760711 27 C 10.165931 11.140258 11.413186 10.793013 9.843007 28 C 10.391335 11.262340 11.365377 10.661288 9.792805 29 C 9.440613 10.245794 10.234144 9.465241 8.640174 30 C 8.116797 8.980164 9.036626 8.282341 7.390958 31 C 11.748552 12.570971 12.612910 11.892513 11.074980 32 H 5.015882 5.241740 5.452596 5.300948 5.015444 33 H 4.299481 5.432991 6.327089 6.176920 5.200264 34 H 1.083584 2.129349 3.399188 3.843718 3.400880 35 H 3.400634 2.150347 1.088986 2.172788 3.395566 36 H 3.926500 4.850889 4.852630 3.909065 2.708354 37 H 7.277545 8.477896 9.175218 8.811224 7.721523 38 H 9.001687 10.109296 10.608852 10.107202 9.059022 39 H 11.054446 12.053820 12.386778 11.805418 10.843002 40 H 9.848232 10.553458 10.400880 9.575075 8.840946 41 H 7.439502 8.233008 8.175300 7.353279 6.502485 42 H 4.073885 5.033776 5.110872 4.158919 2.895805 43 H 4.461926 5.698401 6.161580 5.465598 4.157174 21 22 23 24 25 21 C 0.000000 22 C 1.385779 0.000000 23 C 3.798770 2.428551 0.000000 24 C 3.531881 2.223390 1.396459 0.000000 25 C 4.805826 3.602069 2.549275 1.471128 0.000000 26 C 6.024531 4.728931 3.018700 2.507498 1.401089 27 C 7.220595 5.984412 4.402163 3.776115 2.420803 28 C 7.413473 6.327555 5.214137 4.265588 2.794665 29 C 6.467730 5.542426 4.964557 3.756997 2.421189 30 C 5.103147 4.158773 3.789204 2.479078 1.401845 31 C 8.792242 7.740898 6.618197 5.694890 4.223983 32 H 6.597168 7.815192 9.869316 10.017994 11.357574 33 H 4.657271 5.292985 6.643678 7.240094 8.685911 34 H 3.840998 4.553071 6.202944 6.528449 7.892396 35 H 6.008511 7.066102 9.160913 8.886371 9.911009 36 H 1.085143 2.088996 4.460931 3.868044 4.919432 37 H 4.845166 3.491277 1.081419 2.232833 2.938985 38 H 6.208227 4.845066 2.714655 2.744510 2.166047 39 H 8.156803 6.874773 5.058080 4.652763 3.404811 40 H 6.947830 6.183616 5.909906 4.625671 3.405661 41 H 4.470033 3.766345 4.060819 2.667609 2.147950 42 H 2.700610 3.900275 6.105771 5.913774 7.104223 43 H 2.778858 3.501755 5.228749 5.402771 6.716179 26 27 28 29 30 26 C 0.000000 27 C 1.384933 0.000000 28 C 2.409835 1.401344 0.000000 29 C 2.790367 2.427990 1.401403 0.000000 30 C 2.416692 2.789990 2.409381 1.384466 0.000000 31 C 3.715568 2.450080 1.429319 2.452154 3.716432 32 H 12.495725 13.742464 13.958676 12.955658 11.629564 33 H 9.537499 10.888710 11.448437 10.756931 9.388019 34 H 8.910253 10.185548 10.551830 9.715288 8.371493 35 H 11.172050 12.189684 12.083959 10.933439 9.793048 36 H 6.245878 7.314976 7.302692 6.210321 4.913668 37 H 2.888381 4.220340 5.266905 5.302475 4.312956 38 H 1.084904 2.129685 3.385973 3.875147 3.407280 39 H 2.147445 1.084521 2.157812 3.409868 3.874494 40 H 3.875087 3.409908 2.157800 1.084736 2.147534 41 H 3.395125 3.874056 3.396344 2.146695 1.084146 42 H 8.298369 9.447484 9.564546 8.553574 7.270154 43 H 7.714175 8.965350 9.333804 8.533308 7.210595 31 32 33 34 35 31 C 0.000000 32 H 15.316112 0.000000 33 H 12.866895 4.166138 0.000000 34 H 11.936083 5.262975 3.856201 0.000000 35 H 13.286215 6.111174 7.318056 4.271054 0.000000 36 H 8.618526 6.783494 5.439346 4.479469 5.821416 37 H 6.598310 10.712942 7.257257 6.952849 10.088227 38 H 4.577841 12.497192 9.263854 8.837035 11.466506 39 H 2.671379 14.628583 11.605975 11.006133 13.166235 40 H 2.674413 13.295796 11.386906 10.224545 11.038186 41 H 4.595879 10.879511 8.958240 7.810041 8.916184 42 H 10.886301 4.584049 3.834274 4.543583 6.147789 43 H 10.707760 5.136765 2.770800 4.514566 7.245113 36 37 38 39 40 36 H 0.000000 37 H 5.539388 0.000000 38 H 6.601593 2.219988 0.000000 39 H 8.316442 4.664956 2.452842 0.000000 40 H 6.533385 6.327208 4.959831 4.304350 0.000000 41 H 4.103721 4.794109 4.300201 4.958571 2.480442 42 H 2.685144 7.080403 8.463053 10.375815 8.896745 43 H 3.330096 6.058263 7.664103 9.781464 9.071787 41 42 43 41 H 0.000000 42 H 6.539300 0.000000 43 H 6.706854 1.782008 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3164484 0.0583866 0.0553282 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2804.8819062769 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.039417 0.015152 -0.008577 Rot= 0.999999 -0.000202 -0.000097 0.001348 Ang= -0.16 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1708 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2340 1463. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09535906 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019182 0.001239980 0.001364057 2 9 -0.000989735 -0.000677978 -0.000731943 3 9 0.000832645 0.001238212 0.002031319 4 8 -0.000102262 0.001772503 0.001053096 5 1 0.000625152 -0.000028859 0.000228236 6 7 0.000387987 -0.000913952 -0.000860746 7 7 0.000099285 0.001219681 0.000905732 8 7 0.000184390 0.000330756 -0.002252819 9 7 -0.000463717 -0.000699540 0.001624699 10 7 -0.000011254 -0.000076207 0.000056307 11 6 -0.000531886 -0.001293524 0.001853189 12 6 0.000005311 0.000588258 0.000032522 13 6 0.000776092 0.000078115 0.001013598 14 6 -0.000650873 -0.001907551 -0.002013911 15 6 0.001581934 0.000085067 0.001794397 16 6 -0.000293074 -0.000049103 -0.000339596 17 6 0.000936444 0.001902846 0.000491692 18 6 -0.000350437 -0.003826005 -0.000040053 19 6 0.001160765 0.005417714 0.000506372 20 6 -0.003349446 -0.004224424 -0.002046645 21 6 -0.000100931 0.000234432 0.000038352 22 6 0.000114839 -0.000947871 -0.001761795 23 6 0.000018175 -0.001471511 -0.002024881 24 6 0.000313459 0.002479807 0.000155938 25 6 -0.000086064 0.000016374 0.000240128 26 6 0.000117985 -0.000159805 -0.000462094 27 6 -0.000144137 0.000381726 0.000459812 28 6 0.000123140 -0.000503017 -0.000318410 29 6 -0.000141398 0.000244757 0.000394642 30 6 0.000199239 -0.000538073 -0.000411181 31 6 -0.000028461 0.000269885 0.000094084 32 1 -0.000081965 -0.000044464 0.000179804 33 1 0.000003228 0.000007169 -0.000181384 34 1 -0.000457107 0.000183696 -0.000325441 35 1 -0.000064430 -0.000043245 -0.000114978 36 1 0.000302540 0.000371517 -0.000312340 37 1 0.000021000 -0.000025099 0.000034274 38 1 -0.000042751 0.000065595 0.000044878 39 1 0.000003188 0.000034797 -0.000029575 40 1 0.000015302 -0.000081308 -0.000012464 41 1 -0.000017930 0.000061881 0.000006921 42 1 0.000014596 -0.000538300 -0.000142164 43 1 0.000090345 -0.000174934 -0.000221630 ------------------------------------------------------------------- Cartesian Forces: Max 0.005417714 RMS 0.001092172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003135062 RMS 0.000600622 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.05D-04 DEPred=-4.61D-04 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9367D-01 Trust test= 8.80D-01 RLast= 1.65D-01 DXMaxT set to 4.94D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00429 0.01118 0.01147 0.01196 Eigenvalues --- 0.01335 0.01541 0.01553 0.01617 0.01692 Eigenvalues --- 0.01698 0.01718 0.01795 0.01833 0.01937 Eigenvalues --- 0.01996 0.02054 0.02078 0.02080 0.02139 Eigenvalues --- 0.02147 0.02161 0.02181 0.02182 0.02187 Eigenvalues --- 0.02212 0.02215 0.02228 0.02247 0.02257 Eigenvalues --- 0.02260 0.02320 0.02443 0.02465 0.02493 Eigenvalues --- 0.02531 0.02581 0.04316 0.05438 0.05532 Eigenvalues --- 0.06613 0.07740 0.09405 0.12463 0.12896 Eigenvalues --- 0.15972 0.15982 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16095 Eigenvalues --- 0.16575 0.17352 0.18794 0.22002 0.22029 Eigenvalues --- 0.22107 0.22972 0.23464 0.23585 0.23656 Eigenvalues --- 0.23803 0.24081 0.24580 0.24955 0.24960 Eigenvalues --- 0.24970 0.24981 0.24987 0.24999 0.24999 Eigenvalues --- 0.25000 0.26027 0.27453 0.27803 0.28571 Eigenvalues --- 0.34184 0.34405 0.34947 0.34978 0.35291 Eigenvalues --- 0.35319 0.35363 0.35379 0.35421 0.35454 Eigenvalues --- 0.35525 0.35606 0.35789 0.35801 0.35877 Eigenvalues --- 0.39839 0.41014 0.41700 0.42446 0.42560 Eigenvalues --- 0.43061 0.44100 0.44415 0.45497 0.45577 Eigenvalues --- 0.46364 0.46691 0.46744 0.46981 0.47604 Eigenvalues --- 0.48293 0.48838 0.51705 0.51992 0.52527 Eigenvalues --- 0.53633 0.54062 0.54151 0.55909 0.57266 Eigenvalues --- 0.59450 0.62878 1.26735 RFO step: Lambda=-1.52839843D-03 EMin= 2.29241844D-03 Quartic linear search produced a step of -0.09139. Iteration 1 RMS(Cart)= 0.09349043 RMS(Int)= 0.00474063 Iteration 2 RMS(Cart)= 0.00819381 RMS(Int)= 0.00006458 Iteration 3 RMS(Cart)= 0.00005673 RMS(Int)= 0.00005822 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35102 -0.00103 0.00045 -0.01266 -0.01221 3.33880 R2 3.19873 -0.00137 0.00104 -0.02508 -0.02405 3.17468 R3 2.53490 0.00139 -0.00052 0.01295 0.01243 2.54733 R4 2.57007 0.00227 -0.00064 0.01716 0.01653 2.58660 R5 1.82701 -0.00062 0.00048 -0.01101 -0.01052 1.81648 R6 2.66530 -0.00189 0.00020 -0.00822 -0.00802 2.65728 R7 2.56778 -0.00011 -0.00007 0.00118 0.00111 2.56890 R8 2.49233 -0.00059 -0.00053 0.01004 0.00951 2.50183 R9 2.55379 -0.00123 -0.00014 0.00073 0.00059 2.55438 R10 2.49329 0.00017 -0.00006 0.00157 0.00150 2.49479 R11 2.54542 0.00007 0.00042 -0.00850 -0.00808 2.53734 R12 2.71965 0.00034 -0.00029 0.00683 0.00654 2.72618 R13 2.52676 0.00121 -0.00017 0.00550 0.00534 2.53209 R14 2.53788 -0.00093 0.00031 -0.00799 -0.00768 2.53020 R15 2.19576 0.00003 -0.00006 0.00119 0.00113 2.19689 R16 2.04424 -0.00019 -0.00000 -0.00043 -0.00044 2.04380 R17 2.04173 -0.00010 0.00009 -0.00208 -0.00199 2.03974 R18 2.92078 0.00075 -0.00004 0.00331 0.00328 2.92406 R19 2.05675 -0.00053 0.00009 -0.00339 -0.00330 2.05345 R20 2.06557 0.00001 0.00025 -0.00505 -0.00480 2.06077 R21 2.96711 -0.00023 -0.00007 0.00056 0.00049 2.96760 R22 2.78477 -0.00047 0.00004 -0.00214 -0.00210 2.78268 R23 2.64076 0.00055 0.00014 -0.00172 -0.00164 2.63913 R24 2.63831 -0.00035 -0.00010 0.00143 0.00138 2.63969 R25 2.62124 -0.00022 0.00006 -0.00181 -0.00186 2.61939 R26 2.04768 -0.00016 0.00006 -0.00164 -0.00159 2.04609 R27 2.64556 -0.00122 -0.00009 -0.00073 -0.00087 2.64469 R28 2.59608 0.00204 -0.00075 0.01927 0.01858 2.61466 R29 2.05788 0.00009 -0.00003 0.00077 0.00075 2.05863 R30 2.57683 0.00111 -0.00029 0.00815 0.00796 2.58479 R31 2.61874 -0.00058 0.00028 -0.00697 -0.00669 2.61205 R32 2.05062 0.00033 -0.00004 0.00177 0.00173 2.05235 R33 2.63893 0.00139 -0.00055 0.01421 0.01366 2.65258 R34 2.04359 0.00004 0.00004 -0.00081 -0.00076 2.04282 R35 2.78003 -0.00003 0.00000 -0.00009 -0.00009 2.77994 R36 2.64767 -0.00005 -0.00009 0.00185 0.00175 2.64942 R37 2.64910 -0.00035 -0.00015 0.00231 0.00217 2.65127 R38 2.61714 0.00039 0.00007 -0.00055 -0.00048 2.61666 R39 2.05017 -0.00008 0.00016 -0.00350 -0.00334 2.04684 R40 2.64816 -0.00031 -0.00010 0.00149 0.00139 2.64954 R41 2.04945 -0.00004 0.00011 -0.00240 -0.00229 2.04716 R42 2.64827 -0.00008 -0.00009 0.00176 0.00167 2.64993 R43 2.70102 0.00021 0.00011 -0.00180 -0.00169 2.69934 R44 2.61626 0.00033 0.00012 -0.00192 -0.00179 2.61447 R45 2.04985 -0.00008 0.00009 -0.00215 -0.00206 2.04780 R46 2.04874 0.00003 0.00009 -0.00185 -0.00175 2.04699 A1 1.55216 0.00042 0.00004 0.00052 0.00056 1.55271 A2 1.90092 0.00024 -0.00120 0.02595 0.02475 1.92567 A3 1.79043 -0.00133 -0.00049 0.00489 0.00440 1.79483 A4 1.78900 -0.00143 -0.00061 0.00673 0.00613 1.79513 A5 1.91343 0.00083 0.00011 0.00075 0.00085 1.91428 A6 2.11074 -0.00020 -0.00049 0.00935 0.00885 2.11959 A7 2.25796 -0.00063 0.00036 -0.00970 -0.00935 2.24860 A8 1.95676 0.00009 0.00038 -0.00710 -0.00670 1.95006 A9 2.00692 0.00159 0.00079 -0.00930 -0.00851 1.99841 A10 2.15274 -0.00075 -0.00042 0.00545 0.00503 2.15777 A11 2.12351 -0.00084 -0.00037 0.00384 0.00347 2.12698 A12 1.92497 0.00033 0.00021 -0.00305 -0.00285 1.92212 A13 2.21764 -0.00032 -0.00037 0.00599 0.00561 2.22325 A14 2.14057 -0.00002 0.00016 -0.00294 -0.00279 2.13779 A15 1.95883 -0.00004 0.00052 -0.01100 -0.01049 1.94834 A16 1.87817 -0.00003 -0.00038 0.00808 0.00772 1.88589 A17 1.91164 -0.00020 0.00007 -0.00455 -0.00448 1.90715 A18 1.92144 0.00018 -0.00017 0.00605 0.00589 1.92732 A19 1.88166 0.00007 -0.00017 0.00339 0.00317 1.88483 A20 1.91201 0.00002 0.00013 -0.00202 -0.00189 1.91012 A21 1.83653 -0.00091 -0.00010 -0.00068 -0.00081 1.83572 A22 1.94753 0.00071 -0.00049 0.01729 0.01680 1.96433 A23 1.96086 0.00030 -0.00078 0.01416 0.01340 1.97427 A24 1.92587 0.00130 0.00015 0.00623 0.00613 1.93200 A25 1.94998 0.00016 0.00097 -0.02155 -0.02059 1.92939 A26 1.84521 -0.00146 0.00025 -0.01495 -0.01480 1.83041 A27 2.08982 0.00120 0.00011 0.00284 0.00284 2.09266 A28 2.11959 -0.00040 -0.00035 0.00608 0.00561 2.12521 A29 2.07183 -0.00078 0.00023 -0.00743 -0.00726 2.06458 A30 2.08232 -0.00017 0.00043 -0.01010 -0.00987 2.07245 A31 2.12994 0.00066 -0.00003 0.00437 0.00432 2.13427 A32 2.06880 -0.00049 -0.00050 0.00726 0.00675 2.07555 A33 2.06810 -0.00022 0.00033 -0.00754 -0.00721 2.06089 A34 2.09265 -0.00030 -0.00011 0.00111 0.00101 2.09365 A35 2.12098 0.00052 -0.00029 0.00750 0.00703 2.12801 A36 2.05009 0.00132 -0.00094 0.02495 0.02401 2.07410 A37 2.07693 -0.00076 0.00047 -0.01349 -0.01309 2.06384 A38 2.15404 -0.00056 0.00037 -0.01024 -0.00994 2.14410 A39 2.13222 -0.00314 0.00214 -0.05527 -0.05284 2.07938 A40 2.06830 -0.00111 0.00070 -0.01836 -0.01794 2.05036 A41 2.11087 -0.00115 0.00087 -0.02212 -0.02153 2.08935 A42 2.10303 0.00229 -0.00158 0.04195 0.04038 2.14341 A43 2.23280 -0.00055 -0.00013 0.00034 0.00018 2.23298 A44 2.04508 -0.00016 0.00016 -0.00465 -0.00453 2.04055 A45 2.00527 0.00071 -0.00003 0.00442 0.00436 2.00963 A46 1.96844 -0.00020 -0.00032 0.00593 0.00560 1.97403 A47 2.18952 -0.00048 -0.00008 -0.00034 -0.00045 2.18908 A48 2.12383 0.00067 0.00043 -0.00627 -0.00587 2.11796 A49 1.94667 0.00011 -0.00019 0.00415 0.00395 1.95062 A50 2.09965 -0.00004 0.00029 -0.00598 -0.00569 2.09396 A51 2.23675 -0.00006 -0.00010 0.00187 0.00177 2.23852 A52 2.00067 -0.00042 0.00009 -0.00350 -0.00340 1.99727 A53 2.09253 0.00049 -0.00030 0.00808 0.00777 2.10030 A54 2.18995 -0.00008 0.00021 -0.00456 -0.00436 2.18559 A55 2.12238 0.00010 0.00039 -0.00762 -0.00723 2.11515 A56 2.08160 -0.00014 -0.00010 0.00153 0.00143 2.08304 A57 2.07920 0.00004 -0.00029 0.00609 0.00580 2.08500 A58 2.10597 -0.00003 0.00019 -0.00396 -0.00377 2.10220 A59 2.10646 0.00006 -0.00028 0.00611 0.00583 2.11229 A60 2.07073 -0.00003 0.00010 -0.00214 -0.00204 2.06868 A61 2.08986 -0.00004 0.00020 -0.00420 -0.00400 2.08586 A62 2.10029 0.00003 0.00019 -0.00376 -0.00357 2.09671 A63 2.09303 0.00001 -0.00039 0.00796 0.00757 2.10061 A64 2.09545 0.00006 -0.00047 0.00977 0.00931 2.10476 A65 2.09244 0.00004 0.00018 -0.00358 -0.00340 2.08904 A66 2.09529 -0.00010 0.00028 -0.00619 -0.00591 2.08939 A67 2.08971 -0.00003 0.00034 -0.00709 -0.00675 2.08296 A68 2.09264 0.00002 -0.00041 0.00843 0.00802 2.10066 A69 2.10084 0.00001 0.00007 -0.00133 -0.00127 2.09957 A70 2.10617 0.00001 0.00003 -0.00061 -0.00058 2.10559 A71 2.07676 0.00005 -0.00036 0.00770 0.00734 2.08411 A72 2.10026 -0.00006 0.00033 -0.00710 -0.00677 2.09349 A73 3.14322 -0.00020 -0.00030 -0.00479 -0.00509 3.13813 A74 3.14158 -0.00002 -0.00003 -0.00029 -0.00031 3.14126 D1 -0.01031 0.00019 0.00066 -0.00164 -0.00098 -0.01128 D2 3.07505 0.00021 0.00140 -0.01546 -0.01411 3.06094 D3 0.00468 -0.00022 -0.00084 0.00364 0.00279 0.00747 D4 3.13102 -0.00003 -0.00044 0.00611 0.00565 3.13667 D5 -2.89714 -0.00066 -0.00056 -0.00313 -0.00369 -2.90083 D6 -0.80833 0.00073 -0.00070 0.01326 0.01246 -0.79587 D7 1.26055 -0.00044 -0.00124 0.01556 0.01442 1.27497 D8 0.00115 0.00011 0.00020 0.00023 0.00045 0.00160 D9 3.13607 0.00004 0.00013 -0.00155 -0.00141 3.13465 D10 -0.00523 -0.00005 -0.00014 0.00098 0.00083 -0.00440 D11 3.13745 -0.00003 -0.00041 0.00686 0.00645 -3.13928 D12 -0.00638 0.00007 0.00008 0.00182 0.00191 -0.00446 D13 -3.10283 0.00003 0.00032 -0.00620 -0.00593 -3.10876 D14 0.00324 -0.00011 -0.00017 -0.00131 -0.00149 0.00175 D15 -3.13179 -0.00004 -0.00011 0.00043 0.00032 -3.13147 D16 0.00767 -0.00000 0.00005 -0.00189 -0.00184 0.00584 D17 -3.13495 -0.00002 0.00030 -0.00745 -0.00712 3.14111 D18 3.09917 0.00006 -0.00026 0.00770 0.00740 3.10658 D19 -0.04345 0.00004 0.00000 0.00213 0.00212 -0.04133 D20 1.78145 0.00015 -0.00027 0.01054 0.01025 1.79171 D21 -0.33513 -0.00003 -0.00011 0.00441 0.00430 -0.33082 D22 -2.41241 0.00008 -0.00009 0.00468 0.00461 -2.40780 D23 -1.30513 0.00006 0.00004 0.00031 0.00033 -1.30479 D24 2.86148 -0.00013 0.00020 -0.00582 -0.00562 2.85586 D25 0.78420 -0.00002 0.00022 -0.00555 -0.00531 0.77888 D26 0.01318 -0.00010 -0.00027 -0.00097 -0.00126 0.01192 D27 -3.07458 -0.00007 -0.00096 0.01206 0.01109 -3.06349 D28 -0.00973 -0.00007 -0.00040 0.00393 0.00352 -0.00621 D29 3.14062 0.00002 -0.00003 0.00227 0.00223 -3.14034 D30 1.14185 0.00028 0.00074 -0.00628 -0.00556 1.13629 D31 -0.96129 -0.00072 0.00131 -0.02983 -0.02853 -0.98982 D32 -3.00879 0.00016 0.00028 -0.00179 -0.00147 -3.01026 D33 -3.04978 0.00034 0.00048 0.00083 0.00128 -3.04851 D34 1.13027 -0.00066 0.00104 -0.02272 -0.02170 1.10857 D35 -0.91724 0.00022 0.00002 0.00532 0.00536 -0.91188 D36 -0.96487 0.00051 0.00044 0.00390 0.00433 -0.96055 D37 -3.06801 -0.00050 0.00101 -0.01965 -0.01865 -3.08666 D38 1.16767 0.00039 -0.00002 0.00839 0.00841 1.17608 D39 -0.00780 -0.00075 -0.00556 -0.13006 -0.13566 -0.14346 D40 -3.08162 -0.00110 -0.00543 -0.15567 -0.16122 3.04035 D41 2.02742 -0.00063 -0.00589 -0.11639 -0.12218 1.90523 D42 -1.04640 -0.00098 -0.00576 -0.14200 -0.14775 -1.19415 D43 -2.14453 -0.00060 -0.00448 -0.14782 -0.15224 -2.29677 D44 1.06485 -0.00095 -0.00435 -0.17343 -0.17781 0.88704 D45 0.11422 -0.00052 -0.00051 -0.00879 -0.00933 0.10488 D46 -3.01868 -0.00046 0.00055 -0.02529 -0.02475 -3.04343 D47 -1.94528 0.00033 -0.00051 -0.00281 -0.00317 -1.94846 D48 1.20501 0.00039 0.00056 -0.01931 -0.01859 1.18642 D49 2.24239 -0.00043 -0.00140 0.01095 0.00940 2.25180 D50 -0.89050 -0.00036 -0.00034 -0.00556 -0.00602 -0.89652 D51 -3.10581 0.00003 0.00052 -0.01385 -0.01340 -3.11921 D52 -0.03522 -0.00006 -0.00101 0.01201 0.01096 -0.02426 D53 -0.03014 0.00039 0.00037 0.01158 0.01177 -0.01837 D54 3.04045 0.00029 -0.00116 0.03744 0.03613 3.07658 D55 0.06565 -0.00064 0.00010 -0.02408 -0.02409 0.04157 D56 -3.12308 0.00013 -0.00019 0.01080 0.01049 -3.11260 D57 -3.00884 -0.00107 0.00023 -0.04982 -0.04963 -3.05847 D58 0.08561 -0.00029 -0.00005 -0.01494 -0.01506 0.07055 D59 3.13518 0.00003 0.00090 -0.01844 -0.01754 3.11764 D60 -0.06452 -0.00009 -0.00050 0.00287 0.00228 -0.06224 D61 0.06209 0.00007 0.00235 -0.04330 -0.04100 0.02109 D62 -3.13761 -0.00005 0.00095 -0.02199 -0.02118 3.12440 D63 -3.09809 -0.00024 -0.00128 0.01184 0.01052 -3.08757 D64 0.11113 -0.00010 0.00013 -0.00716 -0.00704 0.10410 D65 0.10241 -0.00013 0.00012 -0.00949 -0.00940 0.09301 D66 -2.97155 0.00001 0.00153 -0.02849 -0.02696 -2.99851 D67 -0.04627 0.00019 0.00025 0.00512 0.00538 -0.04089 D68 3.02445 0.00004 -0.00122 0.02498 0.02375 3.04820 D69 3.04615 0.00080 -0.00060 0.04310 0.04236 3.08852 D70 -0.04713 -0.00000 -0.00030 0.00719 0.00690 -0.04023 D71 0.08316 0.00002 -0.00016 0.00404 0.00385 0.08701 D72 -3.11937 0.00001 0.00062 -0.01055 -0.00994 -3.12931 D73 -3.06697 -0.00004 -0.00120 0.02019 0.01900 -3.04797 D74 0.01369 -0.00006 -0.00042 0.00560 0.00522 0.01890 D75 0.00171 0.00022 0.00090 -0.00511 -0.00421 -0.00250 D76 3.13398 0.00013 0.00050 -0.00327 -0.00277 3.13121 D77 -3.12313 0.00001 0.00046 -0.00774 -0.00729 -3.13042 D78 0.00914 -0.00008 0.00006 -0.00590 -0.00585 0.00329 D79 -3.04806 -0.00009 0.00001 -0.00560 -0.00559 -3.05365 D80 0.09281 -0.00008 -0.00001 -0.00503 -0.00504 0.08777 D81 0.10330 0.00001 0.00042 -0.00747 -0.00705 0.09625 D82 -3.03900 0.00002 0.00041 -0.00690 -0.00650 -3.04550 D83 -3.13846 -0.00000 0.00005 -0.00101 -0.00096 -3.13941 D84 0.01117 -0.00001 0.00017 -0.00366 -0.00349 0.00768 D85 0.00385 -0.00001 0.00006 -0.00157 -0.00150 0.00235 D86 -3.12970 -0.00002 0.00018 -0.00422 -0.00404 -3.13374 D87 3.13903 -0.00000 -0.00009 0.00156 0.00147 3.14049 D88 -0.00182 0.00000 -0.00011 0.00208 0.00198 0.00016 D89 -0.00326 0.00000 -0.00010 0.00210 0.00200 -0.00126 D90 3.13907 0.00001 -0.00012 0.00262 0.00251 3.14158 D91 -0.00164 0.00000 0.00001 -0.00005 -0.00004 -0.00168 D92 -3.14034 0.00000 0.00004 -0.00083 -0.00078 -3.14112 D93 3.13208 0.00001 -0.00011 0.00258 0.00247 3.13455 D94 -0.00662 0.00001 -0.00008 0.00181 0.00173 -0.00489 D95 -0.00121 0.00000 -0.00006 0.00119 0.00113 -0.00008 D96 -3.14159 0.00000 -0.00001 0.00024 0.00023 -3.14136 D97 3.13751 0.00001 -0.00009 0.00194 0.00185 3.13936 D98 -0.00287 0.00001 -0.00004 0.00099 0.00095 -0.00192 D99 0.00179 -0.00001 0.00002 -0.00066 -0.00064 0.00115 D100 -3.14083 -0.00000 0.00005 -0.00096 -0.00091 3.14145 D101 -3.14102 -0.00001 -0.00003 0.00029 0.00026 -3.14075 D102 -0.00045 -0.00000 -0.00000 -0.00001 -0.00001 -0.00046 D103 0.00047 0.00000 0.00006 -0.00100 -0.00094 -0.00047 D104 3.14131 -0.00000 0.00008 -0.00152 -0.00144 3.13986 D105 -3.14009 -0.00000 0.00003 -0.00071 -0.00067 -3.14077 D106 0.00074 -0.00001 0.00005 -0.00123 -0.00118 -0.00043 Item Value Threshold Converged? Maximum Force 0.003135 0.000002 NO RMS Force 0.000601 0.000001 NO Maximum Displacement 0.595337 0.000006 NO RMS Displacement 0.096923 0.000004 NO Predicted change in Energy=-8.903541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.167549 5.342763 7.727904 2 9 0 -0.151746 7.492653 1.280951 3 9 0 2.738378 10.138603 5.052410 4 8 0 2.710207 5.896265 5.020788 5 1 0 1.773061 5.687183 4.975775 6 7 0 5.147426 6.058130 1.641038 7 7 0 4.913645 8.115692 2.530501 8 7 0 4.734825 7.168682 3.478307 9 7 0 1.863059 7.725596 8.730089 10 7 0 -0.056521 9.167838 15.940206 11 6 0 5.159713 7.403480 1.446479 12 6 0 4.873028 5.950091 2.931689 13 6 0 4.397706 7.517848 4.836846 14 6 0 2.896123 7.285837 5.129580 15 6 0 2.002939 8.093607 4.121690 16 6 0 1.278802 7.417853 3.137118 17 6 0 0.519409 8.156491 2.243215 18 6 0 0.400865 9.547216 2.345469 19 6 0 1.149797 10.212445 3.299916 20 6 0 1.945242 9.489079 4.145445 21 6 0 2.540719 7.814482 6.457196 22 6 0 2.175163 7.103773 7.584956 23 6 0 1.757582 5.506589 9.348826 24 6 0 1.632510 6.854424 9.720355 25 6 0 1.271803 7.334428 11.063324 26 6 0 1.128810 6.445432 12.137979 27 6 0 0.786272 6.913744 13.395232 28 6 0 0.584327 8.287589 13.589122 29 6 0 0.726342 9.187292 12.522928 30 6 0 1.067665 8.706831 11.271220 31 6 0 0.231129 8.774970 14.884543 32 1 0 5.360801 7.868732 0.491064 33 1 0 4.771690 5.042041 3.506359 34 1 0 1.323720 6.342177 3.022044 35 1 0 -0.315393 10.052585 1.698686 36 1 0 2.570829 8.893031 6.581076 37 1 0 1.613139 4.627354 9.960935 38 1 0 1.287511 5.381938 12.007658 39 1 0 0.677564 6.222344 14.222102 40 1 0 0.569231 10.248356 12.677041 41 1 0 1.178368 9.392945 10.440343 42 1 0 4.657182 8.561804 4.990521 43 1 0 4.974531 6.895789 5.522068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.180833 0.000000 3 F 5.521249 5.438545 0.000000 4 O 2.815905 4.972485 4.242550 0.000000 5 H 2.801510 4.540521 4.555530 0.961241 0.000000 6 N 6.814789 5.501704 5.838769 4.170005 4.758614 7 N 6.499475 5.254307 3.896663 3.997814 4.662648 8 N 5.289987 5.367673 3.909480 2.845587 3.634460 9 N 2.602879 7.720321 4.484875 4.221733 4.272950 10 N 9.328429 14.754967 11.282639 11.729947 11.648222 11 C 7.256438 5.314786 5.132883 4.587751 5.183726 12 C 5.540049 5.509337 5.157307 3.007494 3.722527 13 C 4.250036 5.774300 3.109372 2.347556 3.203030 14 C 3.325304 4.913678 2.858165 1.406170 1.959750 15 C 4.538614 3.615745 2.364131 2.477281 2.563822 16 C 5.115778 2.344658 3.633343 2.812892 2.572969 17 C 6.380850 1.347991 4.091964 4.197992 3.890503 18 C 7.054730 2.379035 3.625085 5.081323 4.868397 19 C 6.660082 3.628705 2.366490 4.901601 4.865692 20 C 5.484102 4.072886 1.368770 3.776203 3.895319 21 C 2.804167 5.843497 2.722872 2.402406 2.703573 22 C 1.766819 6.730989 3.992642 2.884321 2.996037 23 C 1.679971 8.525291 6.393489 4.448737 4.376806 24 C 2.557587 8.649534 5.813647 4.915835 4.888072 25 C 3.986743 9.886675 6.793035 6.375701 6.326368 26 C 4.663006 10.982329 8.150798 7.311417 7.230987 27 C 6.041070 12.164326 9.154950 8.652636 8.565364 28 C 6.747775 12.355760 8.996757 9.146265 9.075514 29 C 6.312665 11.402846 7.794994 8.429039 8.384862 30 C 5.008172 10.137389 6.596578 7.047349 7.017726 31 C 8.169900 13.669259 10.238000 10.570073 10.492649 32 H 8.303567 5.581535 5.730209 5.606663 6.143588 33 H 4.969248 5.932805 5.700840 2.696832 3.401054 34 H 4.884259 2.555778 4.531720 2.473087 2.109025 35 H 8.043562 2.598948 4.536561 6.120916 5.844458 36 H 3.752633 6.120849 1.978975 3.381499 3.672994 37 H 2.409483 9.309505 7.465497 5.217159 5.099082 38 H 4.369473 11.026732 8.550225 7.148773 7.055233 39 H 6.720739 13.029767 10.181713 9.428794 9.326364 40 H 7.149365 11.746684 7.927941 9.063261 9.031224 41 H 4.973910 9.448533 5.658574 6.629094 6.629316 42 H 4.904464 6.166829 2.484337 3.301019 4.072078 43 H 3.893167 6.679973 3.966963 2.525370 3.465339 6 7 8 9 10 6 N 0.000000 7 N 2.253743 0.000000 8 N 2.186120 1.351718 0.000000 9 N 7.988876 6.920487 6.011522 0.000000 10 N 15.531179 14.339795 13.500094 7.599384 0.000000 11 C 1.359402 1.320188 2.089015 8.001416 15.504520 12 C 1.323914 2.202822 1.342704 6.770064 14.278510 13 C 3.592499 2.437794 1.442634 4.650261 12.076721 14 C 4.329614 3.393268 2.474117 3.771508 11.363523 15 C 4.492728 3.317315 2.955103 4.625185 12.044611 16 C 4.365014 3.750606 3.481751 5.631819 12.990942 17 C 5.117057 4.403806 4.502328 6.638569 13.746348 18 C 5.932941 4.738004 5.071880 6.798507 13.607719 19 C 5.999270 4.376634 4.706245 6.014976 12.740617 20 C 5.319534 3.647691 3.689321 4.912799 11.967733 21 C 5.751093 4.597873 3.755654 2.373429 9.924953 22 C 6.727397 5.837018 4.839488 1.339926 8.891061 23 C 8.438319 7.953471 6.788926 2.306068 7.755127 24 C 8.846699 8.003165 6.977555 1.338925 6.847718 25 C 10.267856 9.310341 8.339813 2.438562 5.376784 26 C 11.246557 10.460324 9.408313 3.713712 4.824254 27 C 12.566337 11.684275 10.677147 4.856144 3.502588 28 C 12.982645 11.877106 10.986681 5.055808 2.590968 29 C 12.155376 10.887168 10.096925 4.220701 3.505857 30 C 10.788904 9.567715 8.748911 2.837749 4.824495 31 C 14.385466 13.228113 12.367929 6.453038 1.162545 32 H 2.155516 2.102437 3.131380 8.951883 16.422881 33 H 2.157090 3.227968 2.127145 6.553545 13.961889 34 H 4.075363 4.034170 3.539339 5.898009 13.295425 35 H 6.767672 5.637935 6.081830 7.720179 14.271324 36 H 6.251358 4.743437 4.157334 2.545997 9.724803 37 H 9.151994 8.847214 7.630710 3.343134 7.691257 38 H 11.082553 10.508985 9.371566 4.070190 5.621778 39 H 13.352520 12.578660 11.523283 5.816130 3.488079 40 H 12.661407 11.241640 10.557143 4.859706 3.493898 41 H 10.212844 8.840208 8.128079 2.484718 5.641286 42 H 4.210435 2.513263 2.057574 4.742440 11.936576 43 H 3.974161 3.231307 2.075786 4.545463 11.790304 11 12 13 14 15 11 C 0.000000 12 C 2.097708 0.000000 13 C 3.476827 2.512651 0.000000 14 C 4.324686 3.243932 1.547344 0.000000 15 C 4.195027 3.774676 2.564734 1.570387 0.000000 16 C 4.233194 3.887799 3.553398 2.569642 1.396567 17 C 4.768043 4.929117 4.709138 3.838999 2.394470 18 C 5.296265 5.769160 5.128356 4.369374 2.799032 19 C 5.234972 5.671481 4.491316 3.868121 2.427475 20 C 4.686892 4.750743 3.221547 2.593640 1.396865 21 C 5.668803 4.620045 2.482323 1.472528 2.412821 22 C 6.832149 5.501122 3.558548 2.565502 3.606056 23 C 8.810209 7.147191 5.601194 4.718478 5.837449 24 C 9.011085 7.576593 5.651115 4.781009 5.746115 25 C 10.373250 9.000483 6.969501 6.152243 7.021196 26 C 11.466220 9.950894 8.071078 7.276491 8.230520 27 C 12.733402 11.274570 9.308779 8.538790 9.427138 28 C 13.006136 11.723384 9.577927 8.826764 9.575090 29 C 12.063353 10.939211 8.679966 7.936314 8.567768 30 C 10.722364 9.572260 7.341935 6.563704 7.236474 31 C 14.378925 13.130037 10.949746 10.221498 10.928979 32 H 1.081533 3.142572 4.465030 5.284907 4.950480 33 H 3.157541 1.079384 2.835433 3.344730 4.166134 34 H 4.280608 3.572042 3.758337 2.793681 2.176710 35 H 6.087541 6.728333 6.203729 5.453418 3.883710 36 H 5.940131 5.222933 2.875925 2.189914 2.647669 37 H 9.632291 7.860458 6.508844 5.661764 6.801738 38 H 11.428870 9.775067 8.102837 7.315765 8.369795 39 H 13.590485 12.047799 10.178448 9.419499 10.357440 40 H 12.461596 11.487804 9.142295 8.435349 8.938260 41 H 10.034872 9.048958 6.728990 5.966137 6.503350 42 H 3.762245 3.332630 1.086641 2.179164 2.831799 43 H 4.111261 2.759476 1.090510 2.150805 3.496596 16 17 18 19 20 16 C 0.000000 17 C 1.386120 0.000000 18 C 2.435502 1.399509 0.000000 19 C 2.802301 2.396029 1.383618 0.000000 20 C 2.398091 2.725302 2.372424 1.367812 0.000000 21 C 3.573887 4.686182 4.948499 4.201583 2.916001 22 C 4.548117 5.690689 6.047378 5.392289 4.191991 23 C 6.516708 7.684059 8.198437 7.687899 6.555198 24 C 6.616764 7.670854 7.947140 7.261635 6.174045 25 C 7.926648 8.890231 9.036369 8.280601 7.276888 26 C 9.054479 10.060092 10.297778 9.607402 8.591330 27 C 10.282296 11.224221 11.365782 10.626805 9.671305 28 C 10.511095 11.346851 11.315479 10.482966 9.616585 29 C 9.567108 10.333339 10.189022 9.289467 8.471070 30 C 8.238304 9.061365 8.989989 8.112663 7.222100 31 C 11.871874 12.659732 12.563979 11.709563 10.898458 32 H 4.885449 5.156735 5.554916 5.578100 5.257952 33 H 4.240411 5.420077 6.383446 6.316154 5.307860 34 H 1.082746 2.131954 3.403189 3.884126 3.398721 35 H 3.398876 2.142097 1.089381 2.176299 3.378556 36 H 3.963121 4.854674 4.803860 3.811324 2.584363 37 H 7.379915 8.556533 9.147130 8.705004 7.587265 38 H 9.101181 10.180004 10.559052 9.958791 8.894696 39 H 11.165464 12.135060 12.336359 11.637785 10.668532 40 H 9.976241 10.641575 10.356705 9.395149 8.675140 41 H 7.566252 8.316006 8.133591 7.187356 6.342167 42 H 4.019599 4.983286 5.107208 4.229008 2.988078 43 H 4.429328 5.673479 6.167599 5.528721 4.218629 21 22 23 24 25 21 C 0.000000 22 C 1.382238 0.000000 23 C 3.781692 2.415907 0.000000 24 C 3.520620 2.217336 1.403686 0.000000 25 C 4.801772 3.601153 2.552739 1.471081 0.000000 26 C 6.011579 4.717869 3.009344 2.503177 1.402014 27 C 7.212889 5.976993 4.392827 3.771520 2.418783 28 C 7.410511 6.323147 5.204863 4.256760 2.785820 29 C 6.478401 5.551910 4.968496 3.757370 2.420966 30 C 5.112827 4.169519 3.796462 2.481057 1.402990 31 C 8.790730 7.736675 6.607309 5.685174 4.214247 32 H 6.599283 7.813882 9.850018 10.005438 11.348043 33 H 4.622888 5.256200 6.590529 7.193951 8.637822 34 H 3.930526 4.703738 6.396453 6.724962 8.102434 35 H 5.984138 7.038931 9.137174 8.852668 9.879474 36 H 1.086057 2.089443 4.448573 3.858942 4.920088 37 H 4.826425 3.477614 1.081016 2.240110 2.942791 38 H 6.188330 4.828347 2.702941 2.742078 2.168924 39 H 8.142482 6.860862 5.042575 4.645123 3.401136 40 H 6.963978 6.196511 5.913843 4.625076 3.404213 41 H 4.495888 3.793039 4.078070 2.677446 2.152748 42 H 2.681239 3.875224 6.061092 5.868144 7.060183 43 H 2.764399 3.483564 5.188710 5.366230 6.678931 26 27 28 29 30 26 C 0.000000 27 C 1.384679 0.000000 28 C 2.407451 1.402078 0.000000 29 C 2.797849 2.435882 1.402285 0.000000 30 C 2.422588 2.793881 2.404590 1.383517 0.000000 31 C 3.711630 2.447527 1.428427 2.447952 3.709521 32 H 12.473418 13.724281 13.948092 12.960809 11.633795 33 H 9.473381 10.824816 11.389895 10.716644 9.351125 34 H 9.118603 10.402815 10.770073 9.935710 8.585223 35 H 11.138946 12.160394 12.054343 10.908629 9.765107 36 H 6.240940 7.316758 7.309273 6.228510 4.928653 37 H 2.877412 4.207813 5.255427 5.305021 4.319319 38 H 1.083139 2.126743 3.382056 3.880867 3.412563 39 H 2.144052 1.083312 2.162081 3.417672 3.877184 40 H 3.881488 3.417973 2.162574 1.083648 2.145011 41 H 3.401802 3.877053 3.389617 2.140977 1.083219 42 H 8.247096 9.398894 9.518365 8.519383 7.235526 43 H 7.665681 8.917878 9.289153 8.503537 7.183051 31 32 33 34 35 31 C 0.000000 32 H 15.307092 0.000000 33 H 12.806816 4.174834 0.000000 34 H 12.158582 5.003424 3.716640 0.000000 35 H 13.258877 6.200544 7.365572 4.266743 0.000000 36 H 8.627613 6.776531 5.397017 4.552893 5.789005 37 H 6.584420 10.687842 7.197914 7.153502 10.070607 38 H 4.572207 12.466265 9.193863 9.036848 11.430623 39 H 2.674702 14.600846 11.531788 11.219321 13.133646 40 H 2.675490 13.308636 11.351995 10.442531 11.015679 41 H 4.585855 10.899731 8.939936 8.022435 8.892864 42 H 10.840990 4.606576 3.821594 4.462467 6.146960 43 H 10.662416 5.138757 2.746016 4.459262 7.250304 36 37 38 39 40 36 H 0.000000 37 H 5.525995 0.000000 38 H 6.589573 2.205562 0.000000 39 H 8.312780 4.645087 2.445829 0.000000 40 H 6.557751 6.329505 4.964476 4.313666 0.000000 41 H 4.133135 4.809336 4.307733 4.960364 2.470950 42 H 2.644322 7.032148 8.408712 10.321459 8.867829 43 H 3.299735 6.012345 7.612407 9.726667 9.046547 41 42 43 41 H 0.000000 42 H 6.518704 0.000000 43 H 6.695974 1.777318 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3204087 0.0587536 0.0552910 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2806.3837975353 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.005181 0.012634 -0.006357 Rot= 1.000000 -0.000539 0.000194 -0.000475 Ang= -0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3321 1795. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2411 2230. Error on total polarization charges = 0.00820 SCF Done: E(RPBE1PBE) = -1753.09357813 A.U. after 15 cycles NFock= 15 Conv=0.58D-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 0.001016377 -0.000466078 -0.002797855 2 9 -0.000121186 0.001731495 0.002323850 3 9 0.004042478 0.004064055 -0.003331764 4 8 0.005308698 0.001178348 0.000698885 5 1 -0.005696651 0.000884391 -0.000865338 6 7 -0.000133818 -0.002845422 0.001541386 7 7 -0.000491889 0.004382959 0.001931063 8 7 0.001192039 0.003857290 -0.001265736 9 7 -0.000511175 -0.002151067 0.001355795 10 7 0.000354975 -0.000350721 -0.001331094 11 6 -0.001556995 -0.004256525 0.007232004 12 6 0.001989764 0.000165824 -0.007046539 13 6 -0.001378881 -0.000650466 -0.004443198 14 6 -0.001636966 0.003942695 -0.000560507 15 6 0.000440571 0.000725386 0.001070373 16 6 -0.000287290 -0.000203729 0.000855252 17 6 0.000078585 0.001214623 -0.002891406 18 6 0.001382320 -0.001572547 -0.000729381 19 6 -0.001836136 -0.002797636 -0.001022509 20 6 -0.001095185 -0.001969879 0.000358536 21 6 -0.000349398 -0.003030790 0.004917972 22 6 0.001486244 0.001890851 -0.002826453 23 6 -0.001570783 0.000610750 0.003213640 24 6 0.000100897 -0.000461346 0.000934768 25 6 0.000209574 -0.000604166 -0.000515882 26 6 -0.000314501 0.002567033 -0.000387676 27 6 0.000100641 0.001911371 -0.001340699 28 6 -0.000268660 0.000366771 0.000940196 29 6 0.000193919 -0.002888123 0.000444157 30 6 0.000381453 -0.001591293 -0.000520160 31 6 -0.000674458 0.000529696 0.002669553 32 1 -0.000156434 -0.000097486 0.000176184 33 1 -0.000116563 -0.000988372 -0.000626967 34 1 0.000736064 -0.000651509 -0.000084714 35 1 -0.000230028 0.000046286 -0.000044635 36 1 -0.001055609 -0.002741692 0.000572966 37 1 -0.000325107 0.000064226 0.000772452 38 1 0.000311222 -0.000879671 -0.000540475 39 1 -0.000248505 0.000235417 0.001062590 40 1 -0.000220611 0.000366433 0.000745703 41 1 0.000327802 -0.000242004 -0.001098130 42 1 -0.000252790 0.001689555 -0.000547620 43 1 0.000875996 -0.000984932 0.001001412 ------------------------------------------------------------------- Cartesian Forces: Max 0.007232004 RMS 0.001979431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010527376 RMS 0.002118038 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.78D-03 DEPred=-8.90D-04 R=-2.00D+00 Trust test=-2.00D+00 RLast= 4.05D-01 DXMaxT set to 2.47D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00902 0.01132 0.01147 0.01196 Eigenvalues --- 0.01437 0.01543 0.01559 0.01603 0.01692 Eigenvalues --- 0.01699 0.01715 0.01797 0.01832 0.01958 Eigenvalues --- 0.02040 0.02077 0.02078 0.02098 0.02139 Eigenvalues --- 0.02146 0.02180 0.02181 0.02181 0.02205 Eigenvalues --- 0.02212 0.02215 0.02219 0.02256 0.02258 Eigenvalues --- 0.02284 0.02326 0.02452 0.02465 0.02524 Eigenvalues --- 0.02561 0.03336 0.04410 0.05507 0.06484 Eigenvalues --- 0.06950 0.07576 0.09320 0.12457 0.12934 Eigenvalues --- 0.15987 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16105 Eigenvalues --- 0.16454 0.17104 0.19829 0.22002 0.22047 Eigenvalues --- 0.22141 0.22975 0.23468 0.23588 0.23659 Eigenvalues --- 0.23792 0.24081 0.24656 0.24966 0.24981 Eigenvalues --- 0.24984 0.24995 0.24998 0.24999 0.25000 Eigenvalues --- 0.26020 0.26891 0.27696 0.28169 0.31042 Eigenvalues --- 0.34347 0.34556 0.34952 0.34976 0.35304 Eigenvalues --- 0.35358 0.35364 0.35381 0.35441 0.35521 Eigenvalues --- 0.35605 0.35788 0.35796 0.35876 0.36402 Eigenvalues --- 0.39866 0.41026 0.41672 0.42485 0.42660 Eigenvalues --- 0.42902 0.44120 0.44480 0.45496 0.45657 Eigenvalues --- 0.46268 0.46713 0.46798 0.46984 0.47596 Eigenvalues --- 0.48315 0.48702 0.51676 0.51941 0.52513 Eigenvalues --- 0.53972 0.54099 0.54278 0.55848 0.57364 Eigenvalues --- 0.59662 0.63268 1.26764 RFO step: Lambda=-3.84512961D-04 EMin= 2.30203311D-03 Quartic linear search produced a step of -0.74532. Iteration 1 RMS(Cart)= 0.07586367 RMS(Int)= 0.00276477 Iteration 2 RMS(Cart)= 0.00438800 RMS(Int)= 0.00003153 Iteration 3 RMS(Cart)= 0.00001297 RMS(Int)= 0.00003063 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33880 0.00112 0.00910 -0.00422 0.00488 3.34369 R2 3.17468 0.00410 0.01792 -0.00519 0.01273 3.18741 R3 2.54733 -0.00245 -0.00927 0.00336 -0.00591 2.54142 R4 2.58660 0.00206 -0.01232 0.00757 -0.00475 2.58185 R5 1.81648 0.00540 0.00784 -0.00059 0.00725 1.82374 R6 2.65728 -0.00197 0.00598 -0.00589 0.00008 2.65736 R7 2.56890 -0.00065 -0.00083 -0.00031 -0.00113 2.56776 R8 2.50183 -0.00630 -0.00708 -0.00106 -0.00815 2.49368 R9 2.55438 -0.00357 -0.00044 -0.00295 -0.00339 2.55099 R10 2.49479 -0.00022 -0.00112 0.00039 -0.00072 2.49407 R11 2.53734 0.00410 0.00602 0.00024 0.00626 2.54360 R12 2.72618 -0.00171 -0.00487 0.00097 -0.00390 2.72229 R13 2.53209 0.00137 -0.00398 0.00324 -0.00073 2.53136 R14 2.53020 0.00071 0.00572 -0.00252 0.00320 2.53341 R15 2.19689 -0.00141 -0.00084 -0.00002 -0.00086 2.19603 R16 2.04380 -0.00023 0.00032 -0.00063 -0.00030 2.04350 R17 2.03974 0.00051 0.00149 -0.00028 0.00121 2.04095 R18 2.92406 0.00041 -0.00244 0.00293 0.00049 2.92455 R19 2.05345 0.00149 0.00246 -0.00071 0.00175 2.05521 R20 2.06077 0.00166 0.00358 0.00016 0.00374 2.06450 R21 2.96760 0.00077 -0.00037 0.00027 -0.00010 2.96750 R22 2.78268 0.00345 0.00156 0.00111 0.00267 2.78534 R23 2.63913 0.00106 0.00122 0.00103 0.00229 2.64142 R24 2.63969 0.00152 -0.00103 0.00083 -0.00021 2.63948 R25 2.61939 0.00036 0.00138 -0.00073 0.00070 2.62009 R26 2.04609 0.00069 0.00118 -0.00018 0.00100 2.04710 R27 2.64469 -0.00391 0.00065 -0.00438 -0.00373 2.64096 R28 2.61466 -0.00177 -0.01385 0.00602 -0.00786 2.60680 R29 2.05863 0.00020 -0.00056 0.00048 -0.00007 2.05856 R30 2.58479 0.00079 -0.00593 0.00379 -0.00218 2.58261 R31 2.61205 0.00110 0.00499 -0.00175 0.00323 2.61528 R32 2.05235 -0.00269 -0.00129 -0.00089 -0.00218 2.05017 R33 2.65258 -0.00124 -0.01018 0.00440 -0.00578 2.64680 R34 2.04282 0.00043 0.00057 0.00020 0.00077 2.04359 R35 2.77994 -0.00011 0.00007 -0.00016 -0.00009 2.77985 R36 2.64942 -0.00097 -0.00130 -0.00022 -0.00152 2.64790 R37 2.65127 -0.00195 -0.00161 -0.00112 -0.00273 2.64854 R38 2.61666 0.00138 0.00036 0.00118 0.00153 2.61820 R39 2.04684 0.00097 0.00249 -0.00020 0.00228 2.04912 R40 2.64954 -0.00153 -0.00103 -0.00100 -0.00204 2.64751 R41 2.04716 0.00068 0.00170 -0.00011 0.00159 2.04875 R42 2.64993 -0.00094 -0.00124 -0.00027 -0.00151 2.64842 R43 2.69934 0.00135 0.00126 0.00081 0.00207 2.70140 R44 2.61447 0.00176 0.00134 0.00098 0.00232 2.61679 R45 2.04780 0.00050 0.00153 -0.00027 0.00126 2.04906 R46 2.04699 0.00072 0.00131 0.00018 0.00149 2.04847 A1 1.55271 0.00107 -0.00041 0.00231 0.00186 1.55457 A2 1.92567 -0.00374 -0.01844 0.00083 -0.01762 1.90805 A3 1.79483 -0.00324 -0.00328 -0.00666 -0.00993 1.78489 A4 1.79513 -0.00489 -0.00457 -0.00768 -0.01225 1.78288 A5 1.91428 0.00151 -0.00063 0.00411 0.00347 1.91775 A6 2.11959 -0.00271 -0.00660 -0.00127 -0.00786 2.11173 A7 2.24860 0.00120 0.00697 -0.00263 0.00435 2.25296 A8 1.95006 0.00255 0.00500 0.00148 0.00645 1.95651 A9 1.99841 0.00556 0.00634 0.00879 0.01514 2.01355 A10 2.15777 -0.00278 -0.00375 -0.00402 -0.00777 2.15000 A11 2.12698 -0.00278 -0.00258 -0.00479 -0.00737 2.11960 A12 1.92212 0.00106 0.00212 0.00145 0.00356 1.92569 A13 2.22325 -0.00158 -0.00418 -0.00205 -0.00622 2.21703 A14 2.13779 0.00052 0.00208 0.00060 0.00268 2.14047 A15 1.94834 0.00285 0.00782 0.00057 0.00839 1.95673 A16 1.88589 -0.00124 -0.00575 -0.00081 -0.00657 1.87932 A17 1.90715 -0.00062 0.00334 -0.00266 0.00068 1.90784 A18 1.92732 -0.00119 -0.00439 0.00058 -0.00381 1.92352 A19 1.88483 -0.00048 -0.00236 0.00142 -0.00093 1.88390 A20 1.91012 0.00068 0.00141 0.00087 0.00228 1.91241 A21 1.83572 0.00383 0.00060 -0.00147 -0.00079 1.83493 A22 1.96433 -0.00320 -0.01252 -0.00034 -0.01281 1.95152 A23 1.97427 -0.00527 -0.00999 -0.00940 -0.01934 1.95493 A24 1.93200 -0.00391 -0.00457 0.00565 0.00104 1.93304 A25 1.92939 0.00049 0.01535 -0.00058 0.01467 1.94406 A26 1.83041 0.00770 0.01103 0.00630 0.01723 1.84764 A27 2.09266 -0.00880 -0.00212 -0.00522 -0.00733 2.08533 A28 2.12521 0.01053 -0.00418 0.01067 0.00650 2.13171 A29 2.06458 -0.00177 0.00541 -0.00531 0.00018 2.06475 A30 2.07245 0.00192 0.00736 -0.00103 0.00648 2.07892 A31 2.13427 -0.00138 -0.00322 0.00216 -0.00107 2.13320 A32 2.07555 -0.00052 -0.00503 -0.00078 -0.00582 2.06973 A33 2.06089 0.00108 0.00537 -0.00090 0.00441 2.06530 A34 2.09365 -0.00082 -0.00075 -0.00116 -0.00197 2.09168 A35 2.12801 -0.00028 -0.00524 0.00184 -0.00335 2.12466 A36 2.07410 -0.00071 -0.01789 0.00826 -0.00962 2.06448 A37 2.06384 0.00033 0.00976 -0.00491 0.00487 2.06870 A38 2.14410 0.00038 0.00741 -0.00328 0.00415 2.14825 A39 2.07938 0.00318 0.03938 -0.01687 0.02242 2.10180 A40 2.05036 0.00540 0.01337 -0.00211 0.01120 2.06156 A41 2.08935 -0.00307 0.01604 -0.01161 0.00438 2.09373 A42 2.14341 -0.00238 -0.03010 0.01359 -0.01662 2.12679 A43 2.23298 -0.00316 -0.00014 -0.00529 -0.00542 2.22756 A44 2.04055 0.00274 0.00337 0.00160 0.00497 2.04553 A45 2.00963 0.00043 -0.00325 0.00370 0.00045 2.01008 A46 1.97403 -0.00253 -0.00417 -0.00163 -0.00582 1.96822 A47 2.18908 0.00027 0.00033 -0.00114 -0.00080 2.18828 A48 2.11796 0.00228 0.00437 0.00284 0.00722 2.12519 A49 1.95062 -0.00083 -0.00295 0.00018 -0.00281 1.94782 A50 2.09396 0.00115 0.00424 0.00030 0.00454 2.09850 A51 2.23852 -0.00031 -0.00132 -0.00034 -0.00166 2.23687 A52 1.99727 -0.00026 0.00253 -0.00219 0.00031 1.99758 A53 2.10030 -0.00055 -0.00579 0.00255 -0.00324 2.09706 A54 2.18559 0.00080 0.00325 -0.00040 0.00286 2.18845 A55 2.11515 0.00207 0.00539 0.00075 0.00614 2.12129 A56 2.08304 -0.00088 -0.00107 -0.00091 -0.00198 2.08106 A57 2.08500 -0.00119 -0.00432 0.00016 -0.00416 2.08084 A58 2.10220 0.00079 0.00281 -0.00011 0.00270 2.10490 A59 2.11229 -0.00086 -0.00435 0.00042 -0.00392 2.10837 A60 2.06868 0.00007 0.00152 -0.00030 0.00122 2.06990 A61 2.08586 0.00085 0.00298 -0.00012 0.00286 2.08873 A62 2.09671 0.00048 0.00266 0.00023 0.00289 2.09961 A63 2.10061 -0.00133 -0.00565 -0.00011 -0.00576 2.09485 A64 2.10476 -0.00201 -0.00694 0.00018 -0.00676 2.09800 A65 2.08904 0.00075 0.00253 0.00013 0.00267 2.09171 A66 2.08939 0.00126 0.00440 -0.00031 0.00409 2.09348 A67 2.08296 0.00142 0.00503 -0.00008 0.00495 2.08791 A68 2.10066 -0.00143 -0.00598 -0.00001 -0.00599 2.09467 A69 2.09957 0.00001 0.00094 0.00009 0.00104 2.10061 A70 2.10559 0.00014 0.00043 -0.00002 0.00041 2.10600 A71 2.08411 -0.00101 -0.00547 0.00040 -0.00507 2.07903 A72 2.09349 0.00087 0.00504 -0.00038 0.00466 2.09815 A73 3.13813 0.00030 0.00379 -0.00502 -0.00123 3.13690 A74 3.14126 0.00001 0.00023 -0.00055 -0.00031 3.14095 D1 -0.01128 0.00025 0.00073 0.01213 0.01285 0.00157 D2 3.06094 0.00070 0.01051 0.01343 0.02392 3.08486 D3 0.00747 -0.00031 -0.00208 -0.01369 -0.01579 -0.00832 D4 3.13667 -0.00011 -0.00421 -0.00193 -0.00613 3.13053 D5 -2.90083 0.00183 0.00275 -0.00027 0.00251 -2.89833 D6 -0.79587 -0.00227 -0.00929 0.00549 -0.00383 -0.79970 D7 1.27497 0.00171 -0.01074 0.00676 -0.00398 1.27099 D8 0.00160 0.00007 -0.00033 0.00387 0.00355 0.00515 D9 3.13465 0.00011 0.00105 0.00130 0.00235 3.13701 D10 -0.00440 -0.00002 -0.00062 -0.00115 -0.00175 -0.00615 D11 -3.13928 -0.00020 -0.00481 -0.00080 -0.00559 3.13831 D12 -0.00446 0.00007 -0.00143 0.00385 0.00240 -0.00207 D13 -3.10876 0.00003 0.00442 -0.00134 0.00311 -3.10565 D14 0.00175 -0.00008 0.00111 -0.00484 -0.00373 -0.00198 D15 -3.13147 -0.00011 -0.00024 -0.00232 -0.00255 -3.13402 D16 0.00584 -0.00001 0.00137 -0.00170 -0.00033 0.00550 D17 3.14111 0.00015 0.00531 -0.00204 0.00326 -3.13881 D18 3.10658 -0.00007 -0.00552 0.00404 -0.00146 3.10512 D19 -0.04133 0.00009 -0.00158 0.00370 0.00214 -0.03920 D20 1.79171 -0.00049 -0.00764 0.00341 -0.00423 1.78748 D21 -0.33082 0.00004 -0.00321 0.00287 -0.00034 -0.33116 D22 -2.40780 0.00029 -0.00343 0.00379 0.00034 -2.40746 D23 -1.30479 -0.00052 -0.00025 -0.00303 -0.00327 -1.30806 D24 2.85586 0.00001 0.00419 -0.00357 0.00063 2.85648 D25 0.77888 0.00026 0.00396 -0.00265 0.00131 0.78019 D26 0.01192 -0.00008 0.00094 -0.00687 -0.00594 0.00598 D27 -3.06349 -0.00043 -0.00826 -0.00793 -0.01622 -3.07971 D28 -0.00621 -0.00018 -0.00263 -0.00382 -0.00645 -0.01266 D29 -3.14034 -0.00005 -0.00166 0.00205 0.00038 -3.13996 D30 1.13629 0.00044 0.00414 0.00382 0.00799 1.14428 D31 -0.98982 0.00411 0.02127 0.00201 0.02329 -0.96653 D32 -3.01026 -0.00328 0.00110 -0.00874 -0.00767 -3.01793 D33 -3.04851 -0.00005 -0.00095 0.00357 0.00264 -3.04587 D34 1.10857 0.00362 0.01617 0.00176 0.01794 1.12651 D35 -0.91188 -0.00376 -0.00400 -0.00899 -0.01301 -0.92489 D36 -0.96055 -0.00021 -0.00323 0.00584 0.00263 -0.95792 D37 -3.08666 0.00346 0.01390 0.00403 0.01793 -3.06873 D38 1.17608 -0.00392 -0.00627 -0.00672 -0.01303 1.16306 D39 -0.14346 0.00157 0.10111 -0.01517 0.08593 -0.05753 D40 3.04035 0.00288 0.12016 -0.01881 0.10141 -3.14143 D41 1.90523 0.00174 0.09106 -0.01349 0.07749 1.98272 D42 -1.19415 0.00306 0.11012 -0.01713 0.09297 -1.10118 D43 -2.29677 0.00478 0.11347 -0.00760 0.10587 -2.19090 D44 0.88704 0.00610 0.13252 -0.01124 0.12135 1.00839 D45 0.10488 0.00120 0.00695 -0.01400 -0.00703 0.09786 D46 -3.04343 0.00145 0.01845 -0.01236 0.00610 -3.03733 D47 -1.94846 -0.00057 0.00236 -0.00567 -0.00329 -1.95174 D48 1.18642 -0.00032 0.01386 -0.00403 0.00984 1.19625 D49 2.25180 -0.00065 -0.00701 -0.01572 -0.02275 2.22904 D50 -0.89652 -0.00040 0.00448 -0.01408 -0.00963 -0.90615 D51 -3.11921 0.00009 0.00999 -0.00030 0.00969 -3.10952 D52 -0.02426 0.00043 -0.00817 0.00837 0.00018 -0.02408 D53 -0.01837 -0.00087 -0.00877 0.00360 -0.00504 -0.02341 D54 3.07658 -0.00054 -0.02693 0.01227 -0.01455 3.06203 D55 0.04157 0.00330 0.01795 0.01031 0.02831 0.06988 D56 -3.11260 -0.00090 -0.00782 -0.00212 -0.00992 -3.12252 D57 -3.05847 0.00477 0.03699 0.00673 0.04380 -3.01467 D58 0.07055 0.00057 0.01122 -0.00570 0.00556 0.07611 D59 3.11764 0.00115 0.01308 0.00815 0.02125 3.13889 D60 -0.06224 0.00031 -0.00170 0.00127 -0.00039 -0.06263 D61 0.02109 0.00085 0.03056 -0.00030 0.03030 0.05139 D62 3.12440 0.00001 0.01579 -0.00718 0.00866 3.13306 D63 -3.08757 -0.00047 -0.00784 -0.01016 -0.01797 -3.10554 D64 0.10410 -0.00055 0.00524 -0.01167 -0.00640 0.09769 D65 0.09301 0.00034 0.00700 -0.00316 0.00385 0.09686 D66 -2.99851 0.00027 0.02009 -0.00467 0.01542 -2.98309 D67 -0.04089 -0.00057 -0.00401 0.00091 -0.00308 -0.04397 D68 3.04820 -0.00050 -0.01770 0.00246 -0.01522 3.03298 D69 3.08852 -0.00420 -0.03157 -0.00922 -0.04066 3.04786 D70 -0.04023 0.00003 -0.00514 0.00340 -0.00177 -0.04201 D71 0.08701 -0.00017 -0.00287 -0.00063 -0.00350 0.08351 D72 -3.12931 0.00013 0.00741 0.00058 0.00799 -3.12132 D73 -3.04797 -0.00043 -0.01416 -0.00224 -0.01641 -3.06438 D74 0.01890 -0.00012 -0.00389 -0.00103 -0.00492 0.01398 D75 -0.00250 0.00035 0.00314 0.01325 0.01638 0.01388 D76 3.13121 0.00020 0.00207 0.00706 0.00911 3.14032 D77 -3.13042 0.00012 0.00543 0.00028 0.00572 -3.12471 D78 0.00329 -0.00003 0.00436 -0.00592 -0.00156 0.00173 D79 -3.05365 -0.00008 0.00417 -0.00770 -0.00354 -3.05719 D80 0.08777 -0.00010 0.00376 -0.00751 -0.00376 0.08402 D81 0.09625 0.00007 0.00525 -0.00115 0.00411 0.10036 D82 -3.04550 0.00006 0.00484 -0.00096 0.00389 -3.04162 D83 -3.13941 -0.00000 0.00071 -0.00032 0.00039 -3.13902 D84 0.00768 0.00004 0.00260 -0.00085 0.00175 0.00943 D85 0.00235 0.00001 0.00112 -0.00051 0.00061 0.00296 D86 -3.13374 0.00005 0.00301 -0.00105 0.00197 -3.13178 D87 3.14049 -0.00002 -0.00109 0.00007 -0.00102 3.13947 D88 0.00016 -0.00002 -0.00147 0.00043 -0.00104 -0.00088 D89 -0.00126 -0.00004 -0.00149 0.00026 -0.00123 -0.00249 D90 3.14158 -0.00003 -0.00187 0.00062 -0.00125 3.14033 D91 -0.00168 0.00002 0.00003 0.00031 0.00034 -0.00133 D92 -3.14112 0.00002 0.00058 0.00002 0.00060 -3.14052 D93 3.13455 -0.00003 -0.00184 0.00083 -0.00100 3.13355 D94 -0.00489 -0.00002 -0.00129 0.00054 -0.00075 -0.00564 D95 -0.00008 -0.00002 -0.00084 0.00014 -0.00070 -0.00078 D96 -3.14136 -0.00000 -0.00017 0.00013 -0.00004 -3.14140 D97 3.13936 -0.00003 -0.00138 0.00044 -0.00094 3.13842 D98 -0.00192 -0.00001 -0.00071 0.00043 -0.00028 -0.00220 D99 0.00115 -0.00000 0.00047 -0.00039 0.00008 0.00124 D100 3.14145 0.00002 0.00068 -0.00015 0.00053 -3.14121 D101 -3.14075 -0.00002 -0.00020 -0.00038 -0.00058 -3.14133 D102 -0.00046 -0.00001 0.00001 -0.00014 -0.00013 -0.00059 D103 -0.00047 0.00003 0.00070 0.00019 0.00089 0.00042 D104 3.13986 0.00002 0.00108 -0.00018 0.00090 3.14076 D105 -3.14077 0.00002 0.00050 -0.00005 0.00045 -3.14032 D106 -0.00043 0.00001 0.00088 -0.00042 0.00046 0.00003 Item Value Threshold Converged? Maximum Force 0.010527 0.000002 NO RMS Force 0.002118 0.000001 NO Maximum Displacement 0.481950 0.000006 NO RMS Displacement 0.076788 0.000004 NO Predicted change in Energy=-5.810543D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181107 5.364796 7.714132 2 9 0 -0.318427 7.403679 1.454542 3 9 0 2.946661 10.189143 4.797373 4 8 0 2.725947 5.940361 5.051727 5 1 0 1.779595 5.753775 5.020383 6 7 0 5.140713 6.071956 1.628555 7 7 0 4.920256 8.139823 2.523094 8 7 0 4.747921 7.190735 3.467459 9 7 0 1.888152 7.731757 8.749291 10 7 0 -0.094089 9.134163 15.952663 11 6 0 5.150797 7.417927 1.442534 12 6 0 4.878308 5.969047 2.917702 13 6 0 4.423136 7.545708 4.825309 14 6 0 2.923572 7.329746 5.141136 15 6 0 2.021780 8.114147 4.122590 16 6 0 1.214333 7.403692 3.229803 17 6 0 0.450298 8.103053 2.308121 18 6 0 0.409347 9.499938 2.296239 19 6 0 1.242839 10.185670 3.155292 20 6 0 2.046113 9.507519 4.028570 21 6 0 2.574319 7.852694 6.474196 22 6 0 2.204885 7.130036 7.595176 23 6 0 1.736940 5.507442 9.335039 24 6 0 1.634675 6.848631 9.725560 25 6 0 1.266010 7.318771 11.069805 26 6 0 1.092539 6.426701 12.136345 27 6 0 0.742196 6.890578 13.393987 28 6 0 0.561410 8.264350 13.601035 29 6 0 0.734779 9.165854 12.542076 30 6 0 1.084437 8.691089 11.289137 31 6 0 0.200147 8.746984 14.897215 32 1 0 5.341957 7.881627 0.484511 33 1 0 4.776941 5.058836 3.490143 34 1 0 1.202285 6.320951 3.197961 35 1 0 -0.318368 9.993636 1.653307 36 1 0 2.599857 8.929145 6.606919 37 1 0 1.567026 4.622549 9.933009 38 1 0 1.235409 5.360810 11.997524 39 1 0 0.610213 6.196069 14.215953 40 1 0 0.594420 10.228497 12.705874 41 1 0 1.220217 9.379824 10.463137 42 1 0 4.690117 8.590516 4.966390 43 1 0 5.004233 6.923772 5.510181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.041816 0.000000 3 F 5.689278 5.440049 0.000000 4 O 2.777864 4.934496 4.262107 0.000000 5 H 2.751146 4.454110 4.591761 0.965080 0.000000 6 N 6.803939 5.621919 5.639725 4.191242 4.785692 7 N 6.492349 5.396991 3.642408 4.005822 4.668344 8 N 5.287421 5.455736 3.742146 2.856872 3.645187 9 N 2.599977 7.628236 4.772510 4.193207 4.222435 10 N 9.341201 14.602753 11.610325 11.703990 11.595364 11 C 7.236529 5.469256 4.877786 4.592316 5.189933 12 C 5.535860 5.586149 5.007358 3.031095 3.750951 13 C 4.257743 5.819335 3.027954 2.347095 3.199592 14 C 3.321535 4.909887 2.880080 1.406215 1.951140 15 C 4.525869 3.619366 2.369883 2.466676 2.536935 16 C 5.020055 2.345401 3.635515 2.783114 2.499584 17 C 6.302278 1.344864 4.096337 4.169315 3.826552 18 C 7.042166 2.373270 3.628862 5.062602 4.830350 19 C 6.701059 3.615187 2.366317 4.880443 4.838219 20 C 5.546507 4.079560 1.366257 3.772750 3.891699 21 C 2.807435 5.810896 2.899891 2.388185 2.674064 22 C 1.769403 6.644499 4.211422 2.855865 2.950344 23 C 1.686705 8.361966 6.631151 4.417275 4.321893 24 C 2.558554 8.516597 6.096504 4.884726 4.833053 25 C 3.989481 9.745303 7.099791 6.344186 6.269649 26 C 4.676387 10.818790 8.453062 7.286725 7.180654 27 C 6.054687 11.997439 9.467945 8.627369 8.513857 28 C 6.759176 12.208692 9.321948 9.120132 9.023001 29 C 6.312602 11.275988 8.119111 8.394872 8.325250 30 C 5.004755 10.017221 6.917735 7.011872 6.957610 31 C 8.182914 13.519572 10.565509 10.544688 10.440583 32 H 8.282079 5.762755 5.446361 5.609945 6.147546 33 H 4.967298 5.966971 5.601681 2.724373 3.436373 34 H 4.718912 2.554285 4.534741 2.429577 1.994041 35 H 8.025406 2.597573 4.536936 6.102963 5.806468 36 H 3.755776 6.114770 2.232113 3.371551 3.643200 37 H 2.418975 9.119979 7.698385 5.187161 5.045667 38 H 4.386548 10.850907 8.836479 7.127530 7.009355 39 H 6.740355 12.852015 10.493487 9.408759 9.280171 40 H 7.147773 11.636381 8.250999 9.028704 8.971876 41 H 4.959918 9.350260 5.978001 6.586387 6.563894 42 H 4.924478 6.231146 2.371458 3.299783 4.064623 43 H 3.906130 6.708892 3.924837 2.523463 3.465125 6 7 8 9 10 6 N 0.000000 7 N 2.263818 0.000000 8 N 2.188040 1.349923 0.000000 9 N 8.002435 6.937270 6.030650 0.000000 10 N 15.555074 14.369610 13.531530 7.601617 0.000000 11 C 1.358802 1.319807 2.077076 8.008248 15.524114 12 C 1.319601 2.206750 1.346014 6.786428 14.305694 13 C 3.592505 2.429052 1.440572 4.675296 12.113898 14 C 4.340042 3.390740 2.479671 3.775248 11.368875 15 C 4.485364 3.310621 2.951903 4.644399 12.061010 16 C 4.444544 3.843851 3.547967 5.570135 12.906496 17 C 5.156273 4.475276 4.543782 6.610140 13.694271 18 C 5.880704 4.716956 5.052464 6.852388 13.670595 19 C 5.869155 4.255416 4.620896 6.142552 12.909909 20 C 5.209578 3.521043 3.603068 5.046137 12.120390 21 C 5.765209 4.604028 3.768714 2.379393 9.929950 22 C 6.733438 5.841141 4.848584 1.339541 8.896594 23 C 8.443592 7.966526 6.806466 2.305112 7.765224 24 C 8.857596 8.021081 6.998083 1.340621 6.854859 25 C 10.281297 9.331341 8.362761 2.437705 5.384033 26 C 11.266197 10.488127 9.439023 3.715953 4.827289 27 C 12.587394 11.712947 10.708496 4.857365 3.504264 28 C 13.004494 11.905286 11.016755 5.057996 2.591603 29 C 12.169198 10.906464 10.117069 4.215699 3.510004 30 C 10.800003 9.584410 8.766461 2.831447 4.830498 31 C 14.409105 13.257713 12.399334 6.455774 1.162090 32 H 2.150406 2.097693 3.119005 8.958673 16.443332 33 H 2.150408 3.232369 2.132217 6.568733 13.987481 34 H 4.246910 4.193692 3.660695 5.768714 13.125440 35 H 6.721737 5.624618 6.067510 7.767743 14.326918 36 H 6.277228 4.762869 4.182399 2.555390 9.728427 37 H 9.156199 8.861276 7.649642 3.342377 7.703908 38 H 11.102821 10.538778 9.404700 4.074123 5.625734 39 H 13.378468 12.612597 11.560281 5.820296 3.484910 40 H 12.674881 11.258971 10.574871 4.854071 3.494746 41 H 10.215778 8.847157 8.134883 2.469723 5.650012 42 H 4.205630 2.495153 2.051713 4.785271 11.995098 43 H 3.976334 3.226224 2.075977 4.566688 11.828954 11 12 13 14 15 11 C 0.000000 12 C 2.085576 0.000000 13 C 3.462511 2.516348 0.000000 14 C 4.318328 3.258243 1.547604 0.000000 15 C 4.178297 3.770008 2.565823 1.570334 0.000000 16 C 4.323226 3.947192 3.586394 2.565181 1.397778 17 C 4.828388 4.953064 4.736065 3.839408 2.400412 18 C 5.248326 5.729312 5.130859 4.373157 2.802841 19 C 5.085870 5.572521 4.457874 3.863255 2.415289 20 C 4.548960 4.666491 3.183352 2.598159 1.396752 21 C 5.669645 4.637363 2.496236 1.473941 2.429754 22 C 6.827612 5.511247 3.572896 2.564900 3.613981 23 C 8.808860 7.159852 5.630972 4.724163 5.834867 24 C 9.016415 7.592216 5.681012 4.786405 5.757140 25 C 10.381992 9.018161 7.000906 6.156034 7.033322 26 C 11.480835 9.976215 8.111492 7.287052 8.242041 27 C 12.749552 11.300849 9.348838 8.547563 9.438923 28 C 13.023365 11.748941 9.614715 8.833074 9.591463 29 C 12.072957 10.955226 8.705018 7.933223 8.581970 30 C 10.729017 9.585609 7.364773 6.560000 7.250578 31 C 14.398047 13.157160 10.987265 10.227741 10.945838 32 H 1.081374 3.129434 4.449674 5.276108 4.930848 33 H 3.146074 1.080022 2.844711 3.364192 4.162431 34 H 4.458209 3.703448 3.810797 2.785036 2.177628 35 H 6.049005 6.693389 6.207722 5.456321 3.886661 36 H 5.954994 5.250128 2.900411 2.193489 2.677739 37 H 9.630458 7.873511 6.541470 5.668438 6.794044 38 H 11.444204 9.802235 8.147150 7.330529 8.379369 39 H 13.611394 12.079678 10.224681 9.433406 10.370512 40 H 12.470874 11.502301 9.162954 8.429293 8.954362 41 H 10.033433 9.052548 6.738529 5.952137 6.515135 42 H 3.742292 3.332363 1.087569 2.177329 2.838829 43 H 4.100173 2.765556 1.092487 2.151781 3.498203 16 17 18 19 20 16 C 0.000000 17 C 1.386489 0.000000 18 C 2.431829 1.397536 0.000000 19 C 2.783121 2.383928 1.379459 0.000000 20 C 2.399161 2.734793 2.383282 1.366658 0.000000 21 C 3.546441 4.682982 4.985563 4.269747 2.999756 22 C 4.484703 5.654935 6.076112 5.474943 4.289326 23 C 6.414264 7.600672 8.200442 7.766545 6.652430 24 C 6.532965 7.615427 7.982837 7.379552 6.300371 25 C 7.840632 8.834455 9.081125 8.417789 7.414727 26 C 8.960794 9.990827 10.331469 9.737133 8.725639 27 C 10.188073 11.155793 11.405243 10.767505 9.811199 28 C 10.427343 11.294612 11.373136 10.642808 9.766366 29 C 9.489658 10.292925 10.256447 9.455679 8.620680 30 C 8.162544 9.022559 9.054403 8.271536 7.369343 31 C 11.788193 12.608033 12.625185 11.875596 11.050496 32 H 4.980194 5.225219 5.498357 5.407814 5.105533 33 H 4.272974 5.420727 6.342293 6.235899 5.247676 34 H 1.083276 2.129128 3.398207 3.865167 3.399437 35 H 3.397400 2.143347 1.089343 2.174903 3.386585 36 H 3.956210 4.876751 4.868892 3.915876 2.699821 37 H 7.265819 8.455762 9.135065 8.774444 7.678207 38 H 9.002596 10.100535 10.579683 10.072954 9.019793 39 H 11.068820 12.060622 12.370751 11.775200 10.807880 40 H 9.907559 10.613743 10.436741 9.572665 8.827391 41 H 7.498417 8.290187 8.207934 7.352177 6.488611 42 H 4.062679 5.027930 5.126573 4.208126 2.951467 43 H 4.449021 5.690537 6.170821 5.507592 4.197784 21 22 23 24 25 21 C 0.000000 22 C 1.383948 0.000000 23 C 3.792866 2.424646 0.000000 24 C 3.530219 2.223255 1.400625 0.000000 25 C 4.807949 3.604186 2.551881 1.471034 0.000000 26 C 6.024041 4.728024 3.017881 2.506755 1.401210 27 C 7.222593 5.985232 4.402004 3.775664 2.420651 28 C 7.417082 6.329140 5.213552 4.263269 2.792437 29 C 6.475142 5.547755 4.967231 3.756607 2.421054 30 C 5.109434 4.163849 3.792079 2.478344 1.401546 31 C 8.796801 7.742949 6.617716 5.692770 4.221957 32 H 6.598256 7.808180 9.847069 10.010396 11.356875 33 H 4.643464 5.268457 6.603459 7.208164 8.653625 34 H 3.868130 4.582066 6.213806 6.563152 7.935089 35 H 6.015999 7.062070 9.130128 8.880694 9.916431 36 H 1.084903 2.090322 4.460416 3.871180 4.928469 37 H 4.838581 3.487093 1.081423 2.236750 2.941518 38 H 6.205588 4.842593 2.713274 2.744967 2.166843 39 H 8.157016 6.873860 5.056385 4.651772 3.404228 40 H 6.956886 6.189773 5.912380 4.624705 3.405035 41 H 4.480778 3.775754 4.066318 2.668845 2.148972 42 H 2.700826 3.901269 6.108330 5.917735 7.112912 43 H 2.774293 3.496584 5.225968 5.397128 6.711167 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.409225 1.401000 0.000000 29 C 2.792054 2.429545 1.401485 0.000000 30 C 2.417701 2.790943 2.408430 1.384745 0.000000 31 C 3.715169 2.449440 1.429521 2.451115 3.715282 32 H 12.487578 13.740254 13.965791 12.971515 11.641377 33 H 9.497509 10.849911 11.413858 10.730524 9.362273 34 H 8.939684 10.222285 10.602428 9.778779 8.431998 35 H 11.162786 12.190051 12.104241 10.970854 9.824140 36 H 6.253702 7.326046 7.315386 6.225803 4.927102 37 H 2.887004 4.219321 5.265775 5.304855 4.315669 38 H 1.084346 2.129216 3.384681 3.876277 3.408132 39 H 2.147230 1.084153 2.158307 3.411305 3.875082 40 H 3.876357 3.411311 2.158768 1.084316 2.147297 41 H 3.396595 3.874885 3.394807 2.145558 1.084005 42 H 8.308605 9.460458 9.576518 8.565438 7.279298 43 H 7.710674 8.962169 9.327259 8.526589 7.203093 31 32 33 34 35 31 C 0.000000 32 H 15.326875 0.000000 33 H 12.832411 4.161877 0.000000 34 H 11.990099 5.189933 3.802168 0.000000 35 H 13.312554 6.153531 7.327237 4.264617 0.000000 36 H 8.632542 6.789720 5.425245 4.514076 5.847004 37 H 6.597171 10.683905 7.211409 6.955464 10.047724 38 H 4.576697 12.480694 9.220041 8.851852 11.440285 39 H 2.671973 14.621320 11.562781 11.034595 13.156894 40 H 2.674380 13.319483 11.364356 10.297516 11.092682 41 H 4.593699 10.899831 8.941134 7.882881 8.964214 42 H 10.899798 4.584175 3.828787 4.521421 6.166862 43 H 10.701391 5.127271 2.758659 4.490498 7.254628 36 37 38 39 40 36 H 0.000000 37 H 5.538627 0.000000 38 H 6.607068 2.217480 0.000000 39 H 8.326210 4.662088 2.451521 0.000000 40 H 6.550370 6.329408 4.960545 4.305933 0.000000 41 H 4.120307 4.799269 4.301982 4.959034 2.478253 42 H 2.678655 7.082780 8.473656 10.389100 8.908273 43 H 3.317436 6.055694 7.663714 9.778928 9.063425 41 42 43 41 H 0.000000 42 H 6.548087 0.000000 43 H 6.699459 1.781127 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3173404 0.0584094 0.0553054 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2804.5401991808 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.031041 -0.009381 0.004526 Rot= 0.999999 0.000068 -0.000159 -0.001392 Ang= 0.16 deg. B after Tr= 0.022645 -0.020871 0.010628 Rot= 0.999999 0.000605 -0.000326 -0.000782 Ang= 0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36939243. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1446. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2762 105. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2803. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2299 1604. Error on total polarization charges = 0.00822 SCF Done: E(RPBE1PBE) = -1753.09559852 A.U. after 13 cycles NFock= 13 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 -0.000472140 -0.000497667 -0.000284184 2 9 0.000218162 0.000508650 0.000405337 3 9 0.000541360 -0.001053341 0.001028772 4 8 0.001296372 -0.000709457 -0.000449848 5 1 -0.001384390 0.000120468 -0.000460675 6 7 -0.000418954 0.000781309 0.000692446 7 7 -0.000447986 -0.000771431 -0.000410105 8 7 -0.000103827 0.000442858 0.001569609 9 7 -0.000288600 -0.000479267 0.000555013 10 7 0.000117866 0.000025981 -0.000415588 11 6 0.000606721 0.000223114 -0.000936300 12 6 0.000268758 -0.000226310 -0.000442426 13 6 -0.000334462 -0.000096671 -0.000783767 14 6 -0.000109362 0.001152410 -0.000826320 15 6 0.000597404 0.000151553 0.000932481 16 6 -0.000456608 -0.000063477 0.000456064 17 6 -0.000266965 0.000023775 -0.000436900 18 6 0.000148763 -0.000236364 -0.000077276 19 6 -0.000543457 -0.000758619 -0.000185279 20 6 0.000612746 -0.000594573 -0.000450381 21 6 -0.000018385 0.000577401 0.000497264 22 6 0.000705539 0.000661578 -0.000330385 23 6 0.000478894 0.000037422 0.000796520 24 6 -0.000451237 0.000259925 -0.000350947 25 6 0.000059989 -0.000265561 -0.000155785 26 6 -0.000094188 0.000613188 0.000042804 27 6 0.000088403 0.000276008 -0.000477001 28 6 -0.000068132 0.000339651 0.000195957 29 6 0.000104027 -0.000716951 -0.000100952 30 6 0.000027508 -0.000070946 0.000054293 31 6 -0.000198501 -0.000152197 0.000713894 32 1 0.000052226 0.000062117 -0.000215125 33 1 -0.000095027 -0.000218752 0.000021752 34 1 0.000196827 -0.000099282 -0.000366263 35 1 -0.000035024 0.000045673 -0.000036024 36 1 -0.000177416 0.000390803 -0.000262346 37 1 -0.000056704 0.000033195 0.000220321 38 1 0.000083218 -0.000235092 -0.000114680 39 1 -0.000049277 0.000021849 0.000237357 40 1 -0.000053476 0.000121784 0.000167359 41 1 0.000074965 -0.000058755 -0.000226115 42 1 -0.000165442 0.000603782 -0.000152782 43 1 0.000009811 -0.000169782 0.000360211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569609 RMS 0.000468549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002985353 RMS 0.000513324 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -2.39D-04 DEPred=-5.81D-04 R= 4.12D-01 Trust test= 4.12D-01 RLast= 1.57D-01 DXMaxT set to 2.47D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00897 0.01139 0.01145 0.01197 Eigenvalues --- 0.01421 0.01524 0.01565 0.01630 0.01692 Eigenvalues --- 0.01700 0.01744 0.01795 0.01833 0.01965 Eigenvalues --- 0.02046 0.02078 0.02078 0.02101 0.02139 Eigenvalues --- 0.02147 0.02181 0.02181 0.02185 0.02212 Eigenvalues --- 0.02214 0.02215 0.02226 0.02256 0.02270 Eigenvalues --- 0.02291 0.02327 0.02458 0.02474 0.02524 Eigenvalues --- 0.02562 0.03284 0.04401 0.05495 0.06610 Eigenvalues --- 0.07186 0.07667 0.09432 0.11853 0.12859 Eigenvalues --- 0.15979 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16010 0.16174 Eigenvalues --- 0.16311 0.17117 0.19730 0.22002 0.22128 Eigenvalues --- 0.22236 0.22983 0.23466 0.23607 0.23686 Eigenvalues --- 0.23870 0.24089 0.24679 0.24960 0.24969 Eigenvalues --- 0.24981 0.24998 0.24998 0.25000 0.25359 Eigenvalues --- 0.26438 0.26867 0.27863 0.28232 0.34338 Eigenvalues --- 0.34498 0.34950 0.34960 0.35087 0.35304 Eigenvalues --- 0.35363 0.35380 0.35440 0.35519 0.35601 Eigenvalues --- 0.35748 0.35796 0.35843 0.35936 0.38421 Eigenvalues --- 0.39937 0.41027 0.41696 0.42394 0.42461 Eigenvalues --- 0.43925 0.44231 0.44996 0.45499 0.45741 Eigenvalues --- 0.46666 0.46718 0.46756 0.47394 0.48226 Eigenvalues --- 0.48413 0.50042 0.51668 0.52313 0.52556 Eigenvalues --- 0.54054 0.54154 0.54460 0.55793 0.57644 Eigenvalues --- 0.59702 0.63490 1.26791 RFO step: Lambda=-1.31015654D-04 EMin= 2.30044464D-03 Quartic linear search produced a step of -0.26191. Iteration 1 RMS(Cart)= 0.02086355 RMS(Int)= 0.00008118 Iteration 2 RMS(Cart)= 0.00015626 RMS(Int)= 0.00000477 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34369 0.00066 0.00192 -0.00100 0.00092 3.34461 R2 3.18741 0.00077 0.00297 -0.00213 0.00084 3.18825 R3 2.54142 -0.00065 -0.00171 0.00142 -0.00029 2.54113 R4 2.58185 0.00041 -0.00308 0.00470 0.00161 2.58346 R5 1.82374 0.00135 0.00086 0.00081 0.00167 1.82541 R6 2.65736 0.00065 0.00208 -0.00217 -0.00009 2.65727 R7 2.56776 -0.00031 0.00000 -0.00051 -0.00051 2.56726 R8 2.49368 0.00002 -0.00036 -0.00008 -0.00043 2.49325 R9 2.55099 0.00054 0.00073 -0.00069 0.00004 2.55102 R10 2.49407 0.00004 -0.00021 0.00030 0.00009 2.49416 R11 2.54360 0.00026 0.00048 0.00006 0.00054 2.54414 R12 2.72229 -0.00037 -0.00069 0.00017 -0.00052 2.72177 R13 2.53136 0.00029 -0.00121 0.00205 0.00085 2.53221 R14 2.53341 -0.00041 0.00117 -0.00202 -0.00085 2.53256 R15 2.19603 -0.00040 -0.00007 -0.00016 -0.00023 2.19580 R16 2.04350 0.00023 0.00019 0.00009 0.00028 2.04378 R17 2.04095 0.00021 0.00021 0.00014 0.00035 2.04129 R18 2.92455 -0.00046 -0.00099 0.00052 -0.00047 2.92408 R19 2.05521 0.00052 0.00041 0.00040 0.00080 2.05601 R20 2.06450 0.00033 0.00028 0.00047 0.00075 2.06525 R21 2.96750 -0.00245 -0.00010 -0.00600 -0.00610 2.96140 R22 2.78534 0.00105 -0.00015 0.00217 0.00202 2.78737 R23 2.64142 0.00019 -0.00017 0.00070 0.00054 2.64195 R24 2.63948 -0.00231 -0.00031 -0.00296 -0.00327 2.63621 R25 2.62009 0.00025 0.00030 0.00001 0.00032 2.62040 R26 2.04710 0.00011 0.00015 0.00001 0.00017 2.04726 R27 2.64096 -0.00030 0.00120 -0.00238 -0.00118 2.63978 R28 2.60680 -0.00013 -0.00281 0.00348 0.00066 2.60747 R29 2.05856 0.00006 -0.00018 0.00037 0.00020 2.05876 R30 2.58261 0.00004 -0.00151 0.00206 0.00054 2.58315 R31 2.61528 0.00047 0.00091 -0.00049 0.00042 2.61570 R32 2.05017 0.00035 0.00012 0.00043 0.00054 2.05071 R33 2.64680 -0.00022 -0.00206 0.00235 0.00029 2.64709 R34 2.04359 0.00010 -0.00000 0.00024 0.00024 2.04383 R35 2.77985 -0.00013 0.00005 -0.00030 -0.00026 2.77959 R36 2.64790 -0.00025 -0.00006 -0.00037 -0.00043 2.64747 R37 2.64854 -0.00023 0.00015 -0.00074 -0.00060 2.64794 R38 2.61820 0.00009 -0.00028 0.00064 0.00036 2.61856 R39 2.04912 0.00026 0.00028 0.00022 0.00049 2.04961 R40 2.64751 -0.00021 0.00017 -0.00071 -0.00054 2.64697 R41 2.04875 0.00017 0.00018 0.00015 0.00034 2.04909 R42 2.64842 -0.00017 -0.00004 -0.00029 -0.00033 2.64810 R43 2.70140 0.00025 -0.00010 0.00069 0.00059 2.70199 R44 2.61679 0.00019 -0.00014 0.00064 0.00050 2.61729 R45 2.04906 0.00015 0.00021 0.00005 0.00026 2.04932 R46 2.04847 0.00014 0.00007 0.00027 0.00033 2.04881 A1 1.55457 0.00012 -0.00063 0.00159 0.00096 1.55553 A2 1.90805 -0.00066 -0.00187 -0.00112 -0.00299 1.90506 A3 1.78489 0.00081 0.00145 -0.00098 0.00047 1.78537 A4 1.78288 0.00082 0.00160 -0.00103 0.00057 1.78345 A5 1.91775 -0.00065 -0.00113 0.00045 -0.00068 1.91707 A6 2.11173 0.00011 -0.00026 -0.00001 -0.00026 2.11147 A7 2.25296 0.00054 0.00131 -0.00043 0.00089 2.25384 A8 1.95651 0.00061 0.00007 0.00178 0.00184 1.95835 A9 2.01355 -0.00086 -0.00174 0.00128 -0.00046 2.01308 A10 2.15000 0.00039 0.00072 -0.00057 0.00015 2.15014 A11 2.11960 0.00047 0.00102 -0.00067 0.00035 2.11995 A12 1.92569 -0.00012 -0.00019 0.00028 0.00010 1.92578 A13 2.21703 -0.00002 0.00016 -0.00091 -0.00075 2.21627 A14 2.14047 0.00015 0.00003 0.00063 0.00066 2.14113 A15 1.95673 0.00024 0.00055 0.00026 0.00081 1.95754 A16 1.87932 -0.00016 -0.00030 -0.00178 -0.00209 1.87723 A17 1.90784 0.00016 0.00100 0.00084 0.00184 1.90968 A18 1.92352 -0.00027 -0.00054 -0.00178 -0.00232 1.92119 A19 1.88390 -0.00012 -0.00059 0.00111 0.00053 1.88443 A20 1.91241 0.00016 -0.00010 0.00140 0.00130 1.91371 A21 1.83493 0.00029 0.00042 0.00263 0.00306 1.83799 A22 1.95152 -0.00007 -0.00104 0.00135 0.00031 1.95183 A23 1.95493 0.00081 0.00155 0.00400 0.00556 1.96049 A24 1.93304 -0.00040 -0.00188 -0.00161 -0.00349 1.92954 A25 1.94406 -0.00023 0.00155 -0.00305 -0.00152 1.94254 A26 1.84764 -0.00040 -0.00064 -0.00334 -0.00399 1.84365 A27 2.08533 0.00224 0.00118 0.00420 0.00538 2.09071 A28 2.13171 -0.00299 -0.00317 -0.00315 -0.00632 2.12539 A29 2.06475 0.00074 0.00185 -0.00104 0.00083 2.06558 A30 2.07892 -0.00057 0.00089 -0.00246 -0.00155 2.07738 A31 2.13320 0.00043 -0.00085 0.00262 0.00176 2.13496 A32 2.06973 0.00013 -0.00024 -0.00024 -0.00049 2.06924 A33 2.06530 0.00029 0.00073 -0.00022 0.00050 2.06580 A34 2.09168 -0.00022 0.00025 -0.00129 -0.00105 2.09063 A35 2.12466 -0.00008 -0.00096 0.00135 0.00040 2.12506 A36 2.06448 -0.00008 -0.00377 0.00493 0.00116 2.06563 A37 2.06870 0.00006 0.00215 -0.00286 -0.00070 2.06800 A38 2.14825 0.00002 0.00152 -0.00210 -0.00059 2.14766 A39 2.10180 0.00003 0.00797 -0.01036 -0.00241 2.09939 A40 2.06156 -0.00188 0.00177 -0.00666 -0.00490 2.05666 A41 2.09373 0.00194 0.00449 -0.00085 0.00364 2.09737 A42 2.12679 -0.00005 -0.00622 0.00780 0.00156 2.12834 A43 2.22756 0.00168 0.00137 0.00255 0.00392 2.23148 A44 2.04553 -0.00109 -0.00012 -0.00313 -0.00325 2.04228 A45 2.01008 -0.00059 -0.00126 0.00057 -0.00070 2.00939 A46 1.96822 -0.00065 0.00006 -0.00206 -0.00201 1.96621 A47 2.18828 0.00119 0.00033 0.00250 0.00282 2.19110 A48 2.12519 -0.00054 -0.00035 -0.00023 -0.00059 2.12460 A49 1.94782 -0.00019 -0.00030 -0.00027 -0.00058 1.94724 A50 2.09850 0.00030 0.00030 0.00095 0.00125 2.09975 A51 2.23687 -0.00012 -0.00003 -0.00069 -0.00071 2.23615 A52 1.99758 0.00011 0.00081 -0.00099 -0.00019 1.99739 A53 2.09706 -0.00021 -0.00119 0.00108 -0.00010 2.09696 A54 2.18845 0.00010 0.00039 -0.00006 0.00033 2.18878 A55 2.12129 0.00034 0.00029 0.00091 0.00120 2.12249 A56 2.08106 -0.00014 0.00014 -0.00070 -0.00055 2.08050 A57 2.08084 -0.00020 -0.00043 -0.00022 -0.00064 2.08019 A58 2.10490 0.00014 0.00028 0.00014 0.00042 2.10532 A59 2.10837 -0.00017 -0.00050 -0.00011 -0.00061 2.10776 A60 2.06990 0.00002 0.00022 -0.00003 0.00019 2.07009 A61 2.08873 0.00019 0.00030 0.00027 0.00057 2.08929 A62 2.09961 0.00008 0.00018 0.00041 0.00058 2.10019 A63 2.09485 -0.00027 -0.00048 -0.00068 -0.00115 2.09370 A64 2.09800 -0.00041 -0.00067 -0.00059 -0.00126 2.09674 A65 2.09171 0.00009 0.00019 0.00017 0.00036 2.09207 A66 2.09348 0.00032 0.00048 0.00042 0.00090 2.09438 A67 2.08791 0.00029 0.00047 0.00047 0.00094 2.08885 A68 2.09467 -0.00030 -0.00053 -0.00067 -0.00121 2.09346 A69 2.10061 0.00001 0.00006 0.00020 0.00026 2.10087 A70 2.10600 -0.00001 0.00004 -0.00007 -0.00003 2.10597 A71 2.07903 -0.00020 -0.00060 -0.00028 -0.00088 2.07816 A72 2.09815 0.00021 0.00055 0.00036 0.00091 2.09906 A73 3.13690 0.00037 0.00166 0.01094 0.01260 3.14950 A74 3.14095 0.00003 0.00016 0.00083 0.00100 3.14194 D1 0.00157 -0.00029 -0.00311 -0.00544 -0.00855 -0.00698 D2 3.08486 -0.00017 -0.00257 -0.00136 -0.00393 3.08093 D3 -0.00832 0.00032 0.00341 0.00566 0.00908 0.00075 D4 3.13053 0.00007 0.00013 0.00231 0.00244 3.13297 D5 -2.89833 0.00048 0.00031 0.01143 0.01175 -2.88658 D6 -0.79970 0.00014 -0.00226 0.01186 0.00960 -0.79010 D7 1.27099 0.00013 -0.00273 0.01123 0.00849 1.27948 D8 0.00515 -0.00019 -0.00105 -0.00310 -0.00415 0.00100 D9 3.13701 0.00000 -0.00025 0.00092 0.00067 3.13768 D10 -0.00615 0.00007 0.00024 0.00114 0.00138 -0.00478 D11 3.13831 0.00000 -0.00023 -0.00016 -0.00038 3.13793 D12 -0.00207 -0.00015 -0.00113 -0.00271 -0.00384 -0.00590 D13 -3.10565 -0.00011 0.00074 -0.00315 -0.00240 -3.10805 D14 -0.00198 0.00022 0.00137 0.00365 0.00502 0.00304 D15 -3.13402 0.00003 0.00058 -0.00030 0.00029 -3.13373 D16 0.00550 0.00005 0.00057 0.00101 0.00158 0.00708 D17 -3.13881 0.00011 0.00101 0.00223 0.00325 -3.13557 D18 3.10512 -0.00001 -0.00156 0.00151 -0.00004 3.10507 D19 -0.03920 0.00005 -0.00111 0.00273 0.00162 -0.03758 D20 1.78748 -0.00021 -0.00158 -0.00336 -0.00494 1.78254 D21 -0.33116 0.00009 -0.00104 -0.00012 -0.00115 -0.33232 D22 -2.40746 -0.00011 -0.00130 -0.00124 -0.00253 -2.40999 D23 -1.30806 -0.00013 0.00077 -0.00392 -0.00315 -1.31121 D24 2.85648 0.00017 0.00131 -0.00067 0.00063 2.85712 D25 0.78019 -0.00003 0.00105 -0.00179 -0.00074 0.77944 D26 0.00598 0.00018 0.00189 0.00363 0.00551 0.01148 D27 -3.07971 0.00000 0.00134 -0.00039 0.00095 -3.07876 D28 -0.01266 0.00006 0.00077 0.00079 0.00155 -0.01111 D29 -3.13996 -0.00005 -0.00068 -0.00105 -0.00173 3.14149 D30 1.14428 -0.00022 -0.00064 0.00276 0.00212 1.14640 D31 -0.96653 -0.00009 0.00137 0.00043 0.00180 -0.96473 D32 -3.01793 0.00081 0.00239 0.00755 0.00994 -3.00800 D33 -3.04587 -0.00044 -0.00103 -0.00053 -0.00156 -3.04742 D34 1.12651 -0.00032 0.00098 -0.00286 -0.00188 1.12463 D35 -0.92489 0.00058 0.00200 0.00425 0.00625 -0.91864 D36 -0.95792 -0.00048 -0.00182 0.00081 -0.00101 -0.95893 D37 -3.06873 -0.00036 0.00019 -0.00152 -0.00133 -3.07006 D38 1.16306 0.00055 0.00121 0.00560 0.00680 1.16986 D39 -0.05753 0.00023 0.01302 0.00250 0.01552 -0.04201 D40 -3.14143 0.00029 0.01567 0.00218 0.01785 -3.12358 D41 1.98272 0.00029 0.01171 0.00559 0.01729 2.00002 D42 -1.10118 0.00034 0.01435 0.00527 0.01962 -1.08156 D43 -2.19090 -0.00046 0.01214 -0.00102 0.01112 -2.17978 D44 1.00839 -0.00040 0.01479 -0.00135 0.01344 1.02183 D45 0.09786 0.00031 0.00428 0.00152 0.00581 0.10366 D46 -3.03733 0.00037 0.00489 0.00476 0.00965 -3.02768 D47 -1.95174 -0.00043 0.00169 -0.00239 -0.00069 -1.95243 D48 1.19625 -0.00036 0.00229 0.00086 0.00315 1.19941 D49 2.22904 0.00044 0.00350 0.00334 0.00684 2.23588 D50 -0.90615 0.00050 0.00410 0.00659 0.01068 -0.89547 D51 -3.10952 0.00014 0.00097 0.00199 0.00297 -3.10655 D52 -0.02408 -0.00007 -0.00292 0.00028 -0.00264 -0.02672 D53 -0.02341 -0.00004 -0.00176 0.00222 0.00048 -0.02293 D54 3.06203 -0.00024 -0.00565 0.00051 -0.00513 3.05690 D55 0.06988 -0.00026 -0.00111 -0.00725 -0.00835 0.06153 D56 -3.12252 0.00008 -0.00015 -0.00073 -0.00087 -3.12339 D57 -3.01467 -0.00026 0.00153 -0.00774 -0.00620 -3.02087 D58 0.07611 0.00008 0.00249 -0.00122 0.00127 0.07738 D59 3.13889 0.00002 -0.00097 0.00320 0.00223 3.14112 D60 -0.06263 0.00000 -0.00049 0.00002 -0.00047 -0.06309 D61 0.05139 0.00020 0.00280 0.00475 0.00756 0.05895 D62 3.13306 0.00019 0.00328 0.00157 0.00486 3.13792 D63 -3.10554 -0.00004 0.00195 -0.00577 -0.00382 -3.10936 D64 0.09769 0.00001 0.00352 -0.00504 -0.00152 0.09618 D65 0.09686 -0.00004 0.00145 -0.00258 -0.00113 0.09573 D66 -2.98309 0.00000 0.00302 -0.00185 0.00117 -2.98192 D67 -0.04397 0.00006 -0.00060 0.00343 0.00283 -0.04114 D68 3.03298 0.00002 -0.00223 0.00264 0.00041 3.03339 D69 3.04786 0.00014 -0.00045 0.00487 0.00444 3.05230 D70 -0.04201 -0.00009 -0.00134 -0.00161 -0.00296 -0.04497 D71 0.08351 0.00001 -0.00009 0.00046 0.00037 0.08388 D72 -3.12132 0.00014 0.00051 0.00484 0.00535 -3.11596 D73 -3.06438 -0.00005 -0.00068 -0.00274 -0.00342 -3.06780 D74 0.01398 0.00008 -0.00008 0.00164 0.00157 0.01555 D75 0.01388 -0.00029 -0.00319 -0.00502 -0.00821 0.00567 D76 3.14032 -0.00018 -0.00166 -0.00307 -0.00473 3.13558 D77 -3.12471 -0.00003 0.00041 -0.00134 -0.00093 -3.12563 D78 0.00173 0.00009 0.00194 0.00061 0.00255 0.00428 D79 -3.05719 0.00005 0.00239 -0.00159 0.00081 -3.05638 D80 0.08402 0.00004 0.00230 -0.00190 0.00040 0.08442 D81 0.10036 -0.00007 0.00077 -0.00362 -0.00285 0.09751 D82 -3.04162 -0.00008 0.00068 -0.00394 -0.00326 -3.04487 D83 -3.13902 0.00000 0.00015 -0.00012 0.00003 -3.13899 D84 0.00943 0.00001 0.00046 -0.00018 0.00027 0.00970 D85 0.00296 0.00001 0.00023 0.00020 0.00043 0.00339 D86 -3.13178 0.00002 0.00054 0.00013 0.00067 -3.13110 D87 3.13947 -0.00000 -0.00012 -0.00003 -0.00014 3.13933 D88 -0.00088 -0.00000 -0.00025 0.00019 -0.00006 -0.00094 D89 -0.00249 -0.00002 -0.00020 -0.00033 -0.00053 -0.00303 D90 3.14033 -0.00001 -0.00033 -0.00012 -0.00045 3.13989 D91 -0.00133 -0.00000 -0.00008 0.00008 0.00000 -0.00133 D92 -3.14052 0.00000 0.00005 0.00000 0.00005 -3.14047 D93 3.13355 -0.00001 -0.00038 0.00015 -0.00024 3.13331 D94 -0.00564 -0.00001 -0.00026 0.00007 -0.00019 -0.00583 D95 -0.00078 -0.00001 -0.00011 -0.00023 -0.00034 -0.00112 D96 -3.14140 -0.00001 -0.00005 -0.00011 -0.00016 -3.14156 D97 3.13842 -0.00001 -0.00024 -0.00015 -0.00039 3.13802 D98 -0.00220 -0.00001 -0.00018 -0.00003 -0.00021 -0.00241 D99 0.00124 0.00001 0.00014 0.00010 0.00024 0.00148 D100 -3.14121 0.00001 0.00010 0.00013 0.00023 -3.14098 D101 -3.14133 0.00000 0.00008 -0.00002 0.00006 -3.14127 D102 -0.00059 0.00000 0.00004 0.00001 0.00005 -0.00054 D103 0.00042 0.00000 0.00001 0.00019 0.00020 0.00062 D104 3.14076 0.00000 0.00014 -0.00003 0.00011 3.14087 D105 -3.14032 0.00001 0.00006 0.00015 0.00021 -3.14011 D106 0.00003 0.00001 0.00019 -0.00006 0.00012 0.00015 Item Value Threshold Converged? Maximum Force 0.002985 0.000002 NO RMS Force 0.000513 0.000001 NO Maximum Displacement 0.074135 0.000006 NO RMS Displacement 0.020862 0.000004 NO Predicted change in Energy=-9.752093D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188738 5.345307 7.726885 2 9 0 -0.343523 7.429437 1.472500 3 9 0 2.980405 10.152331 4.808785 4 8 0 2.727309 5.920701 5.038910 5 1 0 1.779997 5.736525 4.996888 6 7 0 5.144919 6.098153 1.610524 7 7 0 4.908958 8.154549 2.525993 8 7 0 4.746668 7.195009 3.461565 9 7 0 1.884005 7.715896 8.747959 10 7 0 -0.107608 9.173394 15.935584 11 6 0 5.146941 7.445732 1.438354 12 6 0 4.885140 5.979904 2.898653 13 6 0 4.421335 7.534459 4.822956 14 6 0 2.923277 7.309580 5.138489 15 6 0 2.023431 8.099082 4.127161 16 6 0 1.200701 7.401097 3.238056 17 6 0 0.442691 8.114231 2.321715 18 6 0 0.422744 9.510972 2.312645 19 6 0 1.269526 10.183967 3.169335 20 6 0 2.067870 9.490376 4.035425 21 6 0 2.572743 7.830691 6.473116 22 6 0 2.207220 7.110338 7.597131 23 6 0 1.752088 5.495010 9.349659 24 6 0 1.636620 6.838196 9.730051 25 6 0 1.264845 7.315291 11.070836 26 6 0 1.097999 6.431172 12.144727 27 6 0 0.744439 6.902628 13.398856 28 6 0 0.553491 8.276246 13.595625 29 6 0 0.720660 9.169649 12.529059 30 6 0 1.073747 8.687650 11.279556 31 6 0 0.188659 8.766433 14.888309 32 1 0 5.333375 7.920530 0.484677 33 1 0 4.789808 5.062433 3.460796 34 1 0 1.175120 6.318684 3.200570 35 1 0 -0.301790 10.016182 1.674909 36 1 0 2.590873 8.908054 6.601961 37 1 0 1.589620 4.613382 9.954709 38 1 0 1.248952 5.365073 12.014270 39 1 0 0.617578 6.214178 14.226935 40 1 0 0.572611 10.232579 12.684954 41 1 0 1.204920 9.370308 10.447557 42 1 0 4.681382 8.580420 4.971527 43 1 0 5.006519 6.910173 5.502822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.062102 0.000000 3 F 5.678866 5.439986 0.000000 4 O 2.801133 4.942223 4.245434 0.000000 5 H 2.788011 4.449337 4.579924 0.965964 0.000000 6 N 6.834885 5.649279 5.599139 4.198828 4.787581 7 N 6.506974 5.405940 3.594661 4.008044 4.662892 8 N 5.306351 5.470043 3.698708 2.861763 3.644932 9 N 2.599066 7.614213 4.759769 4.206059 4.242553 10 N 9.343992 14.569757 11.588778 11.719823 11.620249 11 C 7.260054 5.490594 4.835222 4.598298 5.188532 12 C 5.566428 5.610166 4.968478 3.039809 3.755494 13 C 4.267280 5.825844 2.988266 2.349591 3.199920 14 C 3.331322 4.911805 2.862377 1.406166 1.949780 15 C 4.535263 3.619133 2.365638 2.464158 2.529300 16 C 5.035085 2.345766 3.633707 2.786608 2.489955 17 C 6.319136 1.344709 4.096261 4.173032 3.820788 18 C 7.055884 2.371877 3.630934 5.062962 4.826360 19 C 6.710354 3.615054 2.369790 4.878102 4.835315 20 C 5.551853 4.078096 1.367110 3.766221 3.885701 21 C 2.810076 5.802739 2.885515 2.393512 2.682019 22 C 1.769890 6.642230 4.198382 2.868836 2.971724 23 C 1.687148 8.377543 6.619587 4.440138 4.359555 24 C 2.558559 8.512208 6.083429 4.902877 4.861797 25 C 3.989539 9.732828 7.085564 6.361432 6.296883 26 C 4.678263 10.815311 8.438396 7.308069 7.213824 27 C 6.056608 11.987458 9.452482 8.647812 8.545481 28 C 6.760661 12.185724 9.306887 9.137365 9.049462 29 C 6.312029 11.243146 8.103995 8.407415 8.345186 30 C 5.003592 9.988499 6.903007 7.023955 6.977094 31 C 8.184767 13.492765 10.550420 10.561894 10.466753 32 H 8.304824 5.783090 5.405120 5.615330 6.144626 33 H 5.004508 5.992254 5.567592 2.735136 3.445713 34 H 4.739453 2.554657 4.532357 2.438683 1.982812 35 H 8.040287 2.594988 4.540101 6.104499 5.803865 36 H 3.757703 6.091664 2.217079 3.374318 3.645871 37 H 2.420301 9.144128 7.687313 5.212341 5.087011 38 H 4.389220 10.859396 8.822402 7.151916 7.047243 39 H 6.743451 12.848198 10.478242 9.431697 9.315210 40 H 7.147009 11.593793 8.236379 9.038639 8.987694 41 H 4.956873 9.312159 5.963191 6.593248 6.576085 42 H 4.926584 6.230379 2.321791 3.301068 4.062809 43 H 3.916012 6.718339 3.885668 2.527660 3.470427 6 7 8 9 10 6 N 0.000000 7 N 2.263300 0.000000 8 N 2.188161 1.349944 0.000000 9 N 8.012092 6.932215 6.034246 0.000000 10 N 15.564494 14.353435 13.530674 7.599524 0.000000 11 C 1.358534 1.319855 2.077610 8.009374 15.516597 12 C 1.319372 2.206473 1.346300 6.799622 14.320875 13 C 3.592529 2.428647 1.440296 4.677244 12.111479 14 C 4.341634 3.388516 2.479911 3.778022 11.368259 15 C 4.481168 3.300467 2.945570 4.638754 12.047170 16 C 4.461320 3.850441 3.558976 5.561028 12.887200 17 C 5.165395 4.471118 4.546255 6.597928 13.666092 18 C 5.868496 4.691643 5.037858 6.838921 13.637437 19 C 5.843153 4.216383 4.594538 6.131069 12.880018 20 C 5.182234 3.483475 3.574071 5.038904 12.101527 21 C 5.767372 4.598104 3.768220 2.379590 9.925997 22 C 6.744928 5.840051 4.853748 1.339990 8.896315 23 C 8.471676 7.975048 6.821082 2.304729 7.769387 24 C 8.875953 8.021186 7.006685 1.340172 6.855954 25 C 10.297277 9.327285 8.368905 2.437130 5.385345 26 C 11.289725 10.488731 9.449526 3.715691 4.831549 27 C 12.608575 11.710237 10.716952 4.857042 3.509608 28 C 13.017985 11.896287 11.020480 5.058075 2.591782 29 C 12.174669 10.891905 10.115700 4.214675 3.505774 30 C 10.806022 9.571724 8.765804 2.830161 4.828057 31 C 14.421644 13.246980 12.402230 6.456139 1.161970 32 H 2.150373 2.098063 3.119690 8.956665 16.428770 33 H 2.149960 3.232528 2.133012 6.590800 14.018024 34 H 4.282076 4.215092 3.686735 5.764395 13.113937 35 H 6.709824 5.598385 6.052940 7.752228 14.286876 36 H 6.271613 4.749189 4.176609 2.554644 9.719501 37 H 9.190763 8.873764 7.667638 3.341931 7.710068 38 H 11.133458 10.545340 9.419737 4.074119 5.632075 39 H 13.404630 12.613208 11.571716 5.820496 3.493183 40 H 12.674481 11.239510 10.569791 4.853182 3.485852 41 H 10.213900 8.828881 8.128960 2.467159 5.646232 42 H 4.203909 2.492748 2.050271 4.778510 11.979006 43 H 3.978507 3.227925 2.077351 4.574953 11.837186 11 12 13 14 15 11 C 0.000000 12 C 2.085585 0.000000 13 C 3.462645 2.516883 0.000000 14 C 4.319054 3.260952 1.547356 0.000000 15 C 4.172873 3.766899 2.559858 1.567106 0.000000 16 C 4.337480 3.963594 3.591961 2.566572 1.398062 17 C 4.832927 4.962213 4.735182 3.838617 2.399709 18 C 5.229497 5.720561 5.118300 4.368545 2.801446 19 C 5.052581 5.551583 4.437145 3.856756 2.415067 20 C 4.517303 4.642486 3.159844 2.589274 1.395023 21 C 5.667761 4.642131 2.495611 1.475012 2.424311 22 C 6.832641 5.524928 3.574665 2.568531 3.612767 23 C 8.827179 7.187949 5.636956 4.732684 5.842028 24 C 9.024616 7.612986 5.684981 4.791673 5.756026 25 C 10.386164 9.037388 7.003390 6.159803 7.028826 26 C 11.491288 10.001798 8.116042 7.293189 8.241342 27 C 12.756590 11.324800 9.352263 8.552578 9.435658 28 C 13.022626 11.766970 9.616142 8.835919 9.583523 29 C 12.065140 10.966407 8.703612 7.932963 8.569435 30 C 10.722991 9.596778 7.363687 6.559919 7.239134 31 C 14.395490 13.174731 10.988387 10.230325 10.936821 32 H 1.081522 3.129572 4.449891 5.276344 4.924967 33 H 3.146098 1.080207 2.846430 3.368718 4.161505 34 H 4.488987 3.737669 3.827291 2.791676 2.178995 35 H 6.029249 6.685307 6.194922 5.451893 3.885288 36 H 5.944301 5.249020 2.898657 2.192570 2.664782 37 H 9.654277 7.906691 6.548755 5.678389 6.804308 38 H 11.461826 9.833328 8.153848 7.338993 8.383382 39 H 13.622763 12.107723 10.229689 9.440127 10.369895 40 H 12.457007 11.508903 9.159887 8.427258 8.938261 41 H 10.020443 9.056755 6.734375 5.948576 6.498721 42 H 3.739997 3.331818 1.087994 2.175740 2.830079 43 H 4.102005 2.768001 1.092882 2.152246 3.493531 16 17 18 19 20 16 C 0.000000 17 C 1.386657 0.000000 18 C 2.431702 1.396913 0.000000 19 C 2.784569 2.384517 1.379811 0.000000 20 C 2.398513 2.733456 2.382191 1.366943 0.000000 21 C 3.540151 4.674574 4.975476 4.260429 2.991954 22 C 4.483209 5.652554 6.072330 5.471001 4.285994 23 C 6.425643 7.613595 8.210643 7.772746 6.656105 24 C 6.530918 7.611647 7.977164 7.373733 6.296729 25 C 7.833513 8.823908 9.068410 8.406132 7.407621 26 C 8.959917 9.987676 10.325259 9.729880 8.721247 27 C 10.183246 11.147290 11.393463 10.755743 9.804169 28 C 10.414605 11.275618 11.351091 10.623541 9.755248 29 C 9.470003 10.265527 10.226454 9.430511 8.605792 30 C 8.144757 8.998330 9.028131 8.249424 7.355956 31 C 11.773563 12.586071 12.599860 11.853778 11.038144 32 H 4.992985 5.227907 5.475881 5.370791 5.073042 33 H 4.289598 5.432163 6.338691 6.221531 5.229323 34 H 1.083364 2.129043 3.397821 3.866562 3.399061 35 H 3.396995 2.142435 1.089447 2.174970 3.385823 36 H 3.939462 4.854415 4.843813 3.893179 2.683233 37 H 7.282586 8.475493 9.151455 8.784941 7.684511 38 H 9.009421 10.107103 10.582657 10.072489 9.019463 39 H 11.068166 12.057157 12.363540 11.766682 10.802948 40 H 9.882089 10.578326 10.398460 9.541230 8.809144 41 H 7.473602 8.257604 8.173639 7.323847 6.471054 42 H 4.063357 5.020492 5.106034 4.178519 2.921430 43 H 4.455831 5.691899 6.160550 5.488899 4.176884 21 22 23 24 25 21 C 0.000000 22 C 1.384169 0.000000 23 C 3.795178 2.426475 0.000000 24 C 3.531147 2.224634 1.400778 0.000000 25 C 4.807834 3.605094 2.552113 1.470898 0.000000 26 C 6.025006 4.729933 3.019377 2.507278 1.400981 27 C 7.222871 5.986893 4.403719 3.776277 2.420906 28 C 7.416605 6.330568 5.215375 4.264248 2.793567 29 C 6.472825 5.547480 4.967433 3.756208 2.420990 30 C 5.107175 4.163284 3.791780 2.477553 1.401232 31 C 8.796303 7.744580 6.619907 5.694060 4.223398 32 H 6.594737 7.811290 9.863907 10.015707 11.357201 33 H 4.653246 5.288945 6.640299 7.238749 8.684091 34 H 3.866403 4.584942 6.230781 6.566354 7.933623 35 H 6.005173 7.057746 9.141181 8.873688 9.901141 36 H 1.085192 2.090295 4.461196 3.870382 4.926062 37 H 4.841394 3.489183 1.081550 2.236622 2.941349 38 H 6.207743 4.845136 2.714808 2.745548 2.166488 39 H 8.158278 6.876363 5.058868 4.652936 3.404756 40 H 6.953885 6.189207 5.912691 4.624435 3.405162 41 H 4.476332 3.773195 4.064813 2.666978 2.148293 42 H 2.695037 3.895692 6.104798 5.911808 7.104566 43 H 2.777064 3.501752 5.233752 5.406557 6.720642 26 27 28 29 30 26 C 0.000000 27 C 1.385682 0.000000 28 C 2.409542 1.400716 0.000000 29 C 2.790941 2.428270 1.401312 0.000000 30 C 2.416775 2.790372 2.409168 1.385009 0.000000 31 C 3.715857 2.449721 1.429832 2.451871 3.716542 32 H 12.494534 13.743015 13.959612 12.957800 11.630233 33 H 9.534860 10.886522 11.445074 10.754561 9.385324 34 H 8.945198 10.224066 10.596020 9.765001 8.419757 35 H 11.154766 12.175374 12.077348 10.935017 9.793178 36 H 6.251869 7.323170 7.311733 6.220660 4.922412 37 H 2.888292 4.221034 5.267485 5.304897 4.315206 38 H 1.084607 2.129716 3.385156 3.875422 3.407348 39 H 2.147902 1.084331 2.157495 3.410017 3.874686 40 H 3.875381 3.409949 2.157991 1.084455 2.147810 41 H 3.395636 3.874487 3.395830 2.146491 1.084183 42 H 8.301488 9.451686 9.565933 8.552824 7.267583 43 H 7.721455 8.972888 9.337509 8.534742 7.210879 31 32 33 34 35 31 C 0.000000 32 H 15.318234 0.000000 33 H 12.863835 4.161907 0.000000 34 H 11.981980 5.218531 3.835603 0.000000 35 H 13.281429 6.128907 7.324848 4.263848 0.000000 36 H 8.628688 6.776259 5.430564 4.503183 5.819905 37 H 6.599314 10.706748 7.253534 6.978414 10.065921 38 H 4.577508 12.495774 9.262351 8.865446 11.442901 39 H 2.671216 14.628740 11.603610 11.040947 13.147389 40 H 2.674281 13.298767 11.384210 10.277896 11.046832 41 H 4.595403 10.881405 8.956787 7.863341 8.924499 42 H 10.888606 4.581743 3.830182 4.532727 6.145007 43 H 10.711902 5.129273 2.762422 4.508862 7.244195 36 37 38 39 40 36 H 0.000000 37 H 5.539642 0.000000 38 H 6.606553 2.218757 0.000000 39 H 8.324127 4.664690 2.452652 0.000000 40 H 6.544505 6.329607 4.959826 4.304332 0.000000 41 H 4.113776 4.797837 4.300981 4.958813 2.479772 42 H 2.671308 7.080148 8.468781 10.381531 8.894301 43 H 3.321894 6.063806 7.674998 9.790677 9.070884 41 42 43 41 H 0.000000 42 H 6.534265 0.000000 43 H 6.704836 1.782614 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168317 0.0584486 0.0553364 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2804.9083252620 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.014234 0.003528 0.000894 Rot= 1.000000 -0.000029 0.000072 0.000608 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2148 1849. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1459. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3201 994. Error on total polarization charges = 0.00823 SCF Done: E(RPBE1PBE) = -1753.09568752 A.U. after 12 cycles NFock= 12 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 0.000234841 -0.000361879 -0.000587721 2 9 0.000299865 0.000309242 0.000265942 3 9 -0.000024930 -0.000051618 0.000244287 4 8 0.000346061 -0.000558823 0.000391677 5 1 -0.000361830 0.000034431 -0.000033429 6 7 0.000035915 0.000502208 0.000557933 7 7 0.000326679 -0.000573302 -0.000301453 8 7 -0.000335565 -0.000136951 0.001094504 9 7 0.000078154 -0.000004138 0.000139585 10 7 0.000022699 -0.000364158 -0.000010509 11 6 -0.000151751 0.000403038 -0.000933806 12 6 0.000058593 -0.000229930 -0.000144125 13 6 0.000094484 0.000006844 -0.000348511 14 6 0.000364809 0.000852375 -0.000686131 15 6 -0.000051130 -0.000594530 0.000279220 16 6 -0.000072578 0.000107910 0.000242370 17 6 -0.000343853 -0.000407316 -0.000126425 18 6 0.000150781 0.000442612 0.000084766 19 6 -0.000071132 -0.000655870 -0.000124229 20 6 -0.000054581 0.000471305 -0.000210935 21 6 -0.000293875 0.000059151 0.000438629 22 6 -0.000228593 0.000330969 0.000096431 23 6 -0.000129844 0.000177035 0.000292265 24 6 0.000102843 -0.000066947 -0.000396377 25 6 0.000068259 -0.000206059 -0.000038936 26 6 -0.000083330 0.000177094 0.000161744 27 6 0.000103590 -0.000074667 -0.000407053 28 6 -0.000066926 -0.000207966 0.000330136 29 6 0.000061279 -0.000194927 -0.000180062 30 6 -0.000078437 0.000248714 0.000220740 31 6 -0.000003109 0.000709400 -0.000135290 32 1 0.000043802 0.000039369 -0.000098439 33 1 -0.000038040 -0.000072874 0.000055196 34 1 0.000055715 -0.000082276 -0.000230571 35 1 0.000014078 0.000032146 -0.000008521 36 1 0.000023232 0.000051223 -0.000020760 37 1 -0.000031325 0.000030304 0.000049090 38 1 0.000021094 -0.000090413 -0.000038218 39 1 -0.000008354 -0.000022380 0.000058032 40 1 -0.000018016 0.000068271 0.000046920 41 1 0.000023780 -0.000029296 -0.000036814 42 1 -0.000035748 0.000020849 0.000005404 43 1 -0.000047605 -0.000088171 0.000043442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001094504 RMS 0.000286061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000736427 RMS 0.000181488 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= -8.90D-05 DEPred=-9.75D-05 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 6.04D-02 DXNew= 4.1513D-01 1.8127D-01 Trust test= 9.13D-01 RLast= 6.04D-02 DXMaxT set to 2.47D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00845 0.01133 0.01145 0.01196 Eigenvalues --- 0.01417 0.01427 0.01561 0.01603 0.01692 Eigenvalues --- 0.01722 0.01795 0.01832 0.01904 0.02035 Eigenvalues --- 0.02049 0.02078 0.02078 0.02130 0.02139 Eigenvalues --- 0.02147 0.02172 0.02181 0.02181 0.02211 Eigenvalues --- 0.02212 0.02215 0.02225 0.02256 0.02291 Eigenvalues --- 0.02325 0.02351 0.02456 0.02495 0.02525 Eigenvalues --- 0.02595 0.03364 0.04459 0.05489 0.06647 Eigenvalues --- 0.07235 0.08224 0.09424 0.12205 0.12885 Eigenvalues --- 0.15972 0.15982 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16043 Eigenvalues --- 0.16237 0.16997 0.19677 0.22000 0.22057 Eigenvalues --- 0.22956 0.23013 0.23481 0.23604 0.23717 Eigenvalues --- 0.23856 0.23956 0.24739 0.24944 0.24964 Eigenvalues --- 0.24975 0.24995 0.24999 0.24999 0.25767 Eigenvalues --- 0.26773 0.27819 0.28207 0.28441 0.34311 Eigenvalues --- 0.34502 0.34652 0.34950 0.35022 0.35296 Eigenvalues --- 0.35360 0.35377 0.35439 0.35496 0.35542 Eigenvalues --- 0.35604 0.35787 0.35799 0.35877 0.36622 Eigenvalues --- 0.39908 0.41020 0.41698 0.42452 0.42860 Eigenvalues --- 0.43844 0.44203 0.44691 0.45494 0.45751 Eigenvalues --- 0.46345 0.46715 0.46773 0.46866 0.48275 Eigenvalues --- 0.48774 0.49451 0.51645 0.52130 0.52514 Eigenvalues --- 0.53462 0.54083 0.54358 0.55908 0.57416 Eigenvalues --- 0.59643 0.63271 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.76119697D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96251 0.03749 Iteration 1 RMS(Cart)= 0.00792071 RMS(Int)= 0.00007212 Iteration 2 RMS(Cart)= 0.00007585 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34461 0.00021 -0.00003 0.00073 0.00070 3.34531 R2 3.18825 0.00030 -0.00003 0.00066 0.00063 3.18888 R3 2.54113 -0.00050 0.00001 -0.00060 -0.00059 2.54055 R4 2.58346 0.00010 -0.00006 0.00107 0.00101 2.58447 R5 1.82541 0.00035 -0.00006 0.00100 0.00094 1.82635 R6 2.65727 0.00049 0.00000 0.00063 0.00063 2.65790 R7 2.56726 -0.00007 0.00002 -0.00028 -0.00026 2.56700 R8 2.49325 0.00014 0.00002 0.00005 0.00006 2.49331 R9 2.55102 0.00051 -0.00000 0.00068 0.00068 2.55170 R10 2.49416 -0.00003 -0.00000 0.00001 0.00001 2.49418 R11 2.54414 0.00004 -0.00002 0.00020 0.00018 2.54432 R12 2.72177 -0.00022 0.00002 -0.00053 -0.00051 2.72125 R13 2.53221 -0.00022 -0.00003 0.00010 0.00007 2.53228 R14 2.53256 -0.00029 0.00003 -0.00084 -0.00081 2.53175 R15 2.19580 -0.00014 0.00001 -0.00016 -0.00015 2.19566 R16 2.04378 0.00011 -0.00001 0.00031 0.00030 2.04408 R17 2.04129 0.00009 -0.00001 0.00030 0.00029 2.04158 R18 2.92408 -0.00004 0.00002 -0.00019 -0.00017 2.92391 R19 2.05601 0.00001 -0.00003 0.00030 0.00027 2.05628 R20 2.06525 0.00005 -0.00003 0.00034 0.00031 2.06556 R21 2.96140 -0.00043 0.00023 -0.00307 -0.00284 2.95856 R22 2.78737 0.00011 -0.00008 0.00105 0.00097 2.78834 R23 2.64195 0.00002 -0.00002 0.00023 0.00021 2.64216 R24 2.63621 0.00009 0.00012 -0.00071 -0.00059 2.63563 R25 2.62040 0.00007 -0.00001 0.00021 0.00020 2.62060 R26 2.04726 0.00009 -0.00001 0.00026 0.00025 2.04751 R27 2.63978 0.00014 0.00004 -0.00030 -0.00026 2.63953 R28 2.60747 -0.00043 -0.00002 -0.00016 -0.00019 2.60727 R29 2.05876 0.00001 -0.00001 0.00011 0.00010 2.05886 R30 2.58315 -0.00030 -0.00002 -0.00011 -0.00013 2.58302 R31 2.61570 -0.00043 -0.00002 -0.00069 -0.00070 2.61500 R32 2.05071 0.00005 -0.00002 0.00014 0.00012 2.05083 R33 2.64709 -0.00010 -0.00001 0.00015 0.00014 2.64723 R34 2.04383 0.00001 -0.00001 0.00010 0.00009 2.04392 R35 2.77959 -0.00003 0.00001 -0.00016 -0.00015 2.77945 R36 2.64747 -0.00009 0.00002 -0.00028 -0.00027 2.64720 R37 2.64794 0.00015 0.00002 0.00005 0.00008 2.64802 R38 2.61856 -0.00017 -0.00001 -0.00014 -0.00015 2.61841 R39 2.04961 0.00010 -0.00002 0.00035 0.00033 2.04994 R40 2.64697 0.00012 0.00002 0.00000 0.00002 2.64699 R41 2.04909 0.00006 -0.00001 0.00022 0.00021 2.04930 R42 2.64810 -0.00003 0.00001 -0.00014 -0.00013 2.64796 R43 2.70199 -0.00002 -0.00002 0.00017 0.00015 2.70214 R44 2.61729 -0.00015 -0.00002 -0.00006 -0.00008 2.61721 R45 2.04932 0.00008 -0.00001 0.00023 0.00022 2.04955 R46 2.04881 0.00001 -0.00001 0.00013 0.00012 2.04893 A1 1.55553 -0.00034 -0.00004 -0.00052 -0.00056 1.55497 A2 1.90506 -0.00019 0.00011 -0.00175 -0.00163 1.90343 A3 1.78537 0.00063 -0.00002 0.00195 0.00194 1.78730 A4 1.78345 0.00064 -0.00002 0.00218 0.00216 1.78561 A5 1.91707 -0.00043 0.00003 -0.00130 -0.00127 1.91580 A6 2.11147 0.00017 0.00001 0.00040 0.00041 2.11187 A7 2.25384 0.00025 -0.00003 0.00091 0.00088 2.25472 A8 1.95835 -0.00021 -0.00007 -0.00021 -0.00028 1.95807 A9 2.01308 -0.00071 0.00002 -0.00245 -0.00243 2.01065 A10 2.15014 0.00035 -0.00001 0.00115 0.00114 2.15128 A11 2.11995 0.00037 -0.00001 0.00129 0.00127 2.12122 A12 1.92578 -0.00013 -0.00000 -0.00038 -0.00039 1.92540 A13 2.21627 0.00008 0.00003 0.00002 0.00005 2.21632 A14 2.14113 0.00005 -0.00002 0.00036 0.00034 2.14147 A15 1.95754 -0.00005 -0.00003 0.00002 -0.00001 1.95753 A16 1.87723 0.00006 0.00008 -0.00001 0.00006 1.87729 A17 1.90968 0.00002 -0.00007 0.00028 0.00022 1.90989 A18 1.92119 0.00001 0.00009 -0.00058 -0.00050 1.92070 A19 1.88443 -0.00006 -0.00002 -0.00049 -0.00051 1.88392 A20 1.91371 0.00003 -0.00005 0.00082 0.00078 1.91448 A21 1.83799 -0.00011 -0.00011 0.00082 0.00070 1.83870 A22 1.95183 0.00018 -0.00001 0.00047 0.00046 1.95229 A23 1.96049 -0.00020 -0.00021 -0.00113 -0.00134 1.95915 A24 1.92954 0.00012 0.00013 0.00028 0.00042 1.92996 A25 1.94254 0.00026 0.00006 0.00084 0.00090 1.94344 A26 1.84365 -0.00024 0.00015 -0.00123 -0.00108 1.84257 A27 2.09071 0.00049 -0.00020 0.00234 0.00214 2.09284 A28 2.12539 -0.00047 0.00024 -0.00241 -0.00217 2.12322 A29 2.06558 -0.00002 -0.00003 -0.00000 -0.00003 2.06555 A30 2.07738 -0.00011 0.00006 -0.00075 -0.00070 2.07668 A31 2.13496 0.00019 -0.00007 0.00114 0.00107 2.13604 A32 2.06924 -0.00008 0.00002 -0.00062 -0.00061 2.06863 A33 2.06580 0.00006 -0.00002 0.00026 0.00024 2.06605 A34 2.09063 -0.00010 0.00004 -0.00067 -0.00064 2.09000 A35 2.12506 0.00005 -0.00002 0.00051 0.00050 2.12556 A36 2.06563 -0.00011 -0.00004 0.00033 0.00029 2.06593 A37 2.06800 0.00009 0.00003 -0.00007 -0.00004 2.06796 A38 2.14766 0.00003 0.00002 -0.00027 -0.00025 2.14741 A39 2.09939 0.00025 0.00009 -0.00093 -0.00084 2.09855 A40 2.05666 -0.00014 0.00018 -0.00185 -0.00166 2.05499 A41 2.09737 0.00020 -0.00014 0.00098 0.00084 2.09821 A42 2.12834 -0.00005 -0.00006 0.00097 0.00091 2.12926 A43 2.23148 -0.00068 -0.00015 -0.00156 -0.00170 2.22978 A44 2.04228 0.00031 0.00012 0.00031 0.00043 2.04271 A45 2.00939 0.00037 0.00003 0.00123 0.00126 2.01065 A46 1.96621 0.00032 0.00008 0.00032 0.00040 1.96661 A47 2.19110 -0.00052 -0.00011 -0.00074 -0.00084 2.19026 A48 2.12460 0.00019 0.00002 0.00046 0.00048 2.12508 A49 1.94724 0.00003 0.00002 -0.00000 0.00002 1.94726 A50 2.09975 0.00005 -0.00005 0.00062 0.00058 2.10033 A51 2.23615 -0.00008 0.00003 -0.00062 -0.00060 2.23556 A52 1.99739 0.00020 0.00001 0.00042 0.00043 1.99782 A53 2.09696 -0.00015 0.00000 -0.00034 -0.00034 2.09662 A54 2.18878 -0.00005 -0.00001 -0.00007 -0.00009 2.18869 A55 2.12249 0.00003 -0.00004 0.00046 0.00041 2.12290 A56 2.08050 0.00000 0.00002 -0.00019 -0.00017 2.08033 A57 2.08019 -0.00003 0.00002 -0.00027 -0.00024 2.07995 A58 2.10532 -0.00000 -0.00002 0.00008 0.00006 2.10538 A59 2.10776 -0.00003 0.00002 -0.00027 -0.00025 2.10751 A60 2.07009 0.00003 -0.00001 0.00019 0.00018 2.07027 A61 2.08929 0.00008 -0.00002 0.00043 0.00040 2.08970 A62 2.10019 -0.00002 -0.00002 0.00014 0.00011 2.10030 A63 2.09370 -0.00006 0.00004 -0.00056 -0.00052 2.09318 A64 2.09674 -0.00010 0.00005 -0.00067 -0.00062 2.09612 A65 2.09207 0.00019 -0.00001 0.00069 0.00068 2.09275 A66 2.09438 -0.00009 -0.00003 -0.00002 -0.00006 2.09432 A67 2.08885 0.00004 -0.00004 0.00042 0.00038 2.08923 A68 2.09346 -0.00006 0.00005 -0.00060 -0.00056 2.09290 A69 2.10087 0.00002 -0.00001 0.00019 0.00018 2.10105 A70 2.10597 0.00001 0.00000 0.00001 0.00001 2.10598 A71 2.07816 -0.00005 0.00003 -0.00049 -0.00046 2.07770 A72 2.09906 0.00005 -0.00003 0.00048 0.00044 2.09950 A73 3.14950 -0.00074 -0.00047 -0.03013 -0.03060 3.11890 A74 3.14194 -0.00003 -0.00004 -0.00131 -0.00134 3.14060 D1 -0.00698 0.00006 0.00032 0.00065 0.00097 -0.00601 D2 3.08093 0.00005 0.00015 0.00167 0.00182 3.08275 D3 0.00075 -0.00006 -0.00034 -0.00024 -0.00058 0.00017 D4 3.13297 -0.00003 -0.00009 -0.00048 -0.00057 3.13240 D5 -2.88658 0.00000 -0.00044 0.00462 0.00418 -2.88240 D6 -0.79010 0.00018 -0.00036 0.00573 0.00537 -0.78473 D7 1.27948 -0.00014 -0.00032 0.00371 0.00339 1.28287 D8 0.00100 0.00012 0.00016 0.00256 0.00272 0.00372 D9 3.13768 -0.00003 -0.00003 -0.00082 -0.00084 3.13684 D10 -0.00478 -0.00005 -0.00005 -0.00109 -0.00115 -0.00592 D11 3.13793 -0.00006 0.00001 -0.00198 -0.00196 3.13597 D12 -0.00590 0.00009 0.00014 0.00200 0.00214 -0.00376 D13 -3.10805 0.00007 0.00009 0.00176 0.00185 -3.10620 D14 0.00304 -0.00013 -0.00019 -0.00287 -0.00306 -0.00001 D15 -3.13373 0.00002 -0.00001 0.00045 0.00044 -3.13330 D16 0.00708 -0.00003 -0.00006 -0.00058 -0.00064 0.00644 D17 -3.13557 -0.00002 -0.00012 0.00025 0.00013 -3.13544 D18 3.10507 -0.00001 0.00000 -0.00034 -0.00034 3.10474 D19 -0.03758 -0.00000 -0.00006 0.00050 0.00044 -0.03714 D20 1.78254 0.00005 0.00019 -0.00026 -0.00007 1.78247 D21 -0.33232 0.00003 0.00004 0.00047 0.00051 -0.33180 D22 -2.40999 -0.00005 0.00009 -0.00067 -0.00057 -2.41056 D23 -1.31121 0.00004 0.00012 -0.00049 -0.00037 -1.31158 D24 2.85712 0.00002 -0.00002 0.00024 0.00021 2.85733 D25 0.77944 -0.00006 0.00003 -0.00090 -0.00087 0.77857 D26 0.01148 -0.00006 -0.00021 -0.00089 -0.00110 0.01039 D27 -3.07876 -0.00002 -0.00004 -0.00183 -0.00186 -3.08062 D28 -0.01111 0.00002 -0.00006 0.00072 0.00066 -0.01045 D29 3.14149 0.00002 0.00006 0.00039 0.00046 -3.14124 D30 1.14640 0.00008 -0.00008 -0.00377 -0.00385 1.14255 D31 -0.96473 -0.00014 -0.00007 -0.00499 -0.00505 -0.96978 D32 -3.00800 -0.00008 -0.00037 -0.00416 -0.00453 -3.01253 D33 -3.04742 0.00012 0.00006 -0.00418 -0.00412 -3.05154 D34 1.12463 -0.00009 0.00007 -0.00539 -0.00532 1.11932 D35 -0.91864 -0.00004 -0.00023 -0.00456 -0.00480 -0.92343 D36 -0.95893 0.00013 0.00004 -0.00381 -0.00377 -0.96270 D37 -3.07006 -0.00009 0.00005 -0.00502 -0.00497 -3.07503 D38 1.16986 -0.00003 -0.00025 -0.00420 -0.00445 1.16541 D39 -0.04201 -0.00021 -0.00058 0.00017 -0.00041 -0.04242 D40 -3.12358 -0.00023 -0.00067 0.00153 0.00086 -3.12273 D41 2.00002 -0.00016 -0.00065 0.00167 0.00102 2.00103 D42 -1.08156 -0.00017 -0.00074 0.00302 0.00229 -1.07927 D43 -2.17978 0.00008 -0.00042 0.00209 0.00167 -2.17811 D44 1.02183 0.00006 -0.00050 0.00345 0.00294 1.02477 D45 0.10366 -0.00009 -0.00022 -0.00289 -0.00311 0.10056 D46 -3.02768 -0.00007 -0.00036 -0.00088 -0.00124 -3.02892 D47 -1.95243 0.00001 0.00003 -0.00374 -0.00372 -1.95615 D48 1.19941 0.00003 -0.00012 -0.00173 -0.00185 1.19756 D49 2.23588 -0.00014 -0.00026 -0.00379 -0.00405 2.23183 D50 -0.89547 -0.00012 -0.00040 -0.00178 -0.00218 -0.89765 D51 -3.10655 0.00002 -0.00011 0.00138 0.00128 -3.10528 D52 -0.02672 -0.00009 0.00010 -0.00313 -0.00303 -0.02975 D53 -0.02293 0.00002 -0.00002 -0.00001 -0.00003 -0.02296 D54 3.05690 -0.00009 0.00019 -0.00453 -0.00434 3.05256 D55 0.06153 -0.00013 0.00031 -0.00452 -0.00421 0.05733 D56 -3.12339 -0.00001 0.00003 -0.00169 -0.00166 -3.12506 D57 -3.02087 -0.00017 0.00023 -0.00326 -0.00303 -3.02390 D58 0.07738 -0.00004 -0.00005 -0.00044 -0.00049 0.07690 D59 3.14112 -0.00005 -0.00008 -0.00069 -0.00078 3.14034 D60 -0.06309 0.00002 0.00002 0.00115 0.00117 -0.06192 D61 0.05895 0.00004 -0.00028 0.00359 0.00330 0.06225 D62 3.13792 0.00012 -0.00018 0.00543 0.00525 -3.14002 D63 -3.10936 0.00004 0.00014 0.00015 0.00029 -3.10907 D64 0.09618 0.00004 0.00006 0.00027 0.00032 0.09650 D65 0.09573 -0.00005 0.00004 -0.00175 -0.00171 0.09401 D66 -2.98192 -0.00004 -0.00004 -0.00164 -0.00168 -2.98360 D67 -0.04114 0.00003 -0.00011 0.00127 0.00117 -0.03998 D68 3.03339 0.00003 -0.00002 0.00116 0.00115 3.03453 D69 3.05230 0.00013 -0.00017 0.00262 0.00246 3.05476 D70 -0.04497 0.00002 0.00011 -0.00020 -0.00009 -0.04505 D71 0.08388 -0.00004 -0.00001 -0.00133 -0.00135 0.08253 D72 -3.11596 -0.00005 -0.00020 -0.00023 -0.00043 -3.11640 D73 -3.06780 -0.00006 0.00013 -0.00332 -0.00319 -3.07099 D74 0.01555 -0.00007 -0.00006 -0.00222 -0.00228 0.01327 D75 0.00567 0.00004 0.00031 -0.00021 0.00010 0.00577 D76 3.13558 0.00003 0.00018 0.00014 0.00031 3.13590 D77 -3.12563 0.00001 0.00003 0.00004 0.00008 -3.12556 D78 0.00428 -0.00000 -0.00010 0.00039 0.00029 0.00457 D79 -3.05638 -0.00003 -0.00003 -0.00203 -0.00206 -3.05844 D80 0.08442 -0.00002 -0.00002 -0.00186 -0.00187 0.08255 D81 0.09751 -0.00002 0.00011 -0.00240 -0.00229 0.09522 D82 -3.04487 -0.00002 0.00012 -0.00223 -0.00211 -3.04698 D83 -3.13899 0.00000 -0.00000 0.00017 0.00017 -3.13882 D84 0.00970 0.00000 -0.00001 0.00022 0.00021 0.00992 D85 0.00339 -0.00000 -0.00002 0.00000 -0.00001 0.00338 D86 -3.13110 -0.00000 -0.00003 0.00006 0.00003 -3.13107 D87 3.13933 -0.00000 0.00001 -0.00022 -0.00021 3.13912 D88 -0.00094 -0.00001 0.00000 -0.00034 -0.00034 -0.00128 D89 -0.00303 0.00000 0.00002 -0.00005 -0.00003 -0.00306 D90 3.13989 -0.00000 0.00002 -0.00018 -0.00016 3.13973 D91 -0.00133 0.00000 -0.00000 0.00004 0.00004 -0.00129 D92 -3.14047 0.00000 -0.00000 0.00006 0.00006 -3.14041 D93 3.13331 0.00000 0.00001 -0.00001 -0.00000 3.13331 D94 -0.00583 0.00000 0.00001 0.00001 0.00002 -0.00581 D95 -0.00112 0.00000 0.00001 -0.00004 -0.00003 -0.00115 D96 -3.14156 0.00000 0.00001 -0.00004 -0.00004 3.14159 D97 3.13802 0.00000 0.00001 -0.00006 -0.00005 3.13798 D98 -0.00241 -0.00000 0.00001 -0.00006 -0.00006 -0.00247 D99 0.00148 -0.00000 -0.00001 -0.00001 -0.00002 0.00146 D100 -3.14098 -0.00000 -0.00001 0.00004 0.00003 -3.14095 D101 -3.14127 -0.00000 -0.00000 -0.00001 -0.00001 -3.14128 D102 -0.00054 0.00000 -0.00000 0.00004 0.00004 -0.00050 D103 0.00062 -0.00000 -0.00001 0.00006 0.00005 0.00067 D104 3.14087 0.00000 -0.00000 0.00018 0.00017 3.14105 D105 -3.14011 -0.00000 -0.00001 0.00001 0.00000 -3.14011 D106 0.00015 0.00000 -0.00000 0.00013 0.00013 0.00028 Item Value Threshold Converged? Maximum Force 0.000736 0.000002 NO RMS Force 0.000181 0.000001 NO Maximum Displacement 0.063806 0.000006 NO RMS Displacement 0.007925 0.000004 NO Predicted change in Energy=-2.384128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190026 5.350480 7.723166 2 9 0 -0.349141 7.428525 1.480060 3 9 0 2.981178 10.150818 4.809749 4 8 0 2.732875 5.924069 5.043620 5 1 0 1.785141 5.739768 5.000246 6 7 0 5.147418 6.088871 1.615098 7 7 0 4.905991 8.148219 2.517829 8 7 0 4.747994 7.194414 3.460488 9 7 0 1.887234 7.720445 8.748013 10 7 0 -0.111856 9.139629 15.946213 11 6 0 5.142742 7.434972 1.432813 12 6 0 4.890324 5.976540 2.904328 13 6 0 4.423403 7.541603 4.819815 14 6 0 2.926586 7.313912 5.138763 15 6 0 2.023250 8.098784 4.129274 16 6 0 1.198193 7.399873 3.242883 17 6 0 0.438755 8.112950 2.327520 18 6 0 0.420651 9.509561 2.315884 19 6 0 1.269039 10.183317 3.170220 20 6 0 2.068059 9.489619 4.035491 21 6 0 2.576088 7.836834 6.473258 22 6 0 2.210252 7.116083 7.596459 23 6 0 1.751252 5.498738 9.345847 24 6 0 1.637375 6.841659 9.727921 25 6 0 1.264850 7.317383 11.068899 26 6 0 1.092760 6.432263 12.140953 27 6 0 0.738389 6.902886 13.395077 28 6 0 0.551706 8.276757 13.594253 29 6 0 0.724176 9.171025 12.529350 30 6 0 1.078089 8.690057 11.279731 31 6 0 0.185965 8.766506 14.886932 32 1 0 5.326054 7.904661 0.475825 33 1 0 4.798950 5.061629 3.471568 34 1 0 1.174151 6.317362 3.203394 35 1 0 -0.303966 10.014535 1.677962 36 1 0 2.593048 8.914416 6.600942 37 1 0 1.586404 4.616884 9.950007 38 1 0 1.240330 5.365718 12.008843 39 1 0 0.607477 6.213566 14.221947 40 1 0 0.579449 10.234266 12.687063 41 1 0 1.213535 9.373428 10.448920 42 1 0 4.679682 8.589646 4.961134 43 1 0 5.011124 6.923328 5.503239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.052802 0.000000 3 F 5.670729 5.439553 0.000000 4 O 2.793503 4.945824 4.240491 0.000000 5 H 2.780246 4.449581 4.574293 0.966461 0.000000 6 N 6.826411 5.659069 5.603375 4.196658 4.783932 7 N 6.503795 5.404751 3.601139 4.006108 4.658620 8 N 5.302237 5.473362 3.698983 2.860208 3.642163 9 N 2.599756 7.609844 4.755349 4.202928 4.240195 10 N 9.342099 14.568931 11.602163 11.717459 11.617738 11 C 7.254805 5.492090 4.842714 4.596545 5.183993 12 C 5.559206 5.620391 4.969916 3.038735 3.753811 13 C 4.268306 5.826141 2.981295 2.350402 3.199935 14 C 3.328172 4.912192 2.856443 1.406499 1.949362 15 C 4.527367 3.618815 2.364639 2.463531 2.525915 16 C 5.025603 2.345764 3.633429 2.788530 2.487726 17 C 6.309611 1.344399 4.096130 4.175091 3.819452 18 C 7.047507 2.371053 3.631374 5.063860 4.824829 19 C 6.703272 3.614420 2.370766 4.877873 4.833269 20 C 5.544935 4.076910 1.367643 3.764499 3.882290 21 C 2.809496 5.801354 2.878521 2.393140 2.681985 22 C 1.770259 6.637654 4.191622 2.865487 2.969054 23 C 1.687482 8.366979 6.612923 4.433243 4.352412 24 C 2.558922 8.503992 6.078220 4.897425 4.856635 25 C 3.989810 9.724359 7.081744 6.356132 6.291909 26 C 4.678791 10.803993 8.434472 7.302080 7.207540 27 C 6.057044 11.976086 9.449180 8.641926 8.539421 28 C 6.761423 12.177220 9.304942 9.132686 9.045143 29 C 6.312265 11.237221 8.102239 8.403199 8.341857 30 C 5.003832 9.983086 6.900451 7.019835 6.973955 31 C 8.185660 13.484092 10.548893 10.557319 10.462555 32 H 8.299547 5.782995 5.415401 5.613562 6.139643 33 H 4.996599 6.005925 5.567304 2.735656 3.446705 34 H 4.732357 2.554404 4.532230 2.443508 1.983835 35 H 8.032304 2.593965 4.540797 6.105896 5.803066 36 H 3.758119 6.089974 2.210816 3.374460 3.646002 37 H 2.421021 9.131904 7.680630 5.205359 5.079419 38 H 4.389667 10.846053 8.817862 7.145192 7.039684 39 H 6.744148 12.835378 10.475012 9.425646 9.308659 40 H 7.147418 11.590141 8.235735 9.035334 8.985619 41 H 4.956549 9.309407 5.960633 6.589669 6.574060 42 H 4.931471 6.225363 2.311945 3.301843 4.062229 43 H 3.919250 6.721133 3.875345 2.529859 3.472863 6 7 8 9 10 6 N 0.000000 7 N 2.261444 0.000000 8 N 2.187974 1.350302 0.000000 9 N 8.010575 6.936214 6.034781 0.000000 10 N 15.567528 14.369522 13.538661 7.604244 0.000000 11 C 1.358396 1.319861 2.079702 8.011990 15.529180 12 C 1.319405 2.205860 1.346398 6.797677 14.321931 13 C 3.592331 2.428995 1.440024 4.679196 12.121014 14 C 4.341547 3.388717 2.479599 3.777858 11.373933 15 C 4.485672 3.302937 2.947778 4.636204 12.053301 16 C 4.468197 3.851427 3.562395 5.557337 12.888660 17 C 5.174548 4.471427 4.549381 6.593548 13.668432 18 C 5.876610 4.691728 5.039437 6.835502 13.645742 19 C 5.850189 4.218371 4.595751 6.128595 12.892717 20 C 5.187084 3.486618 3.575004 5.036917 12.113621 21 C 5.767914 4.601177 3.769173 2.379616 9.932733 22 C 6.742313 5.841643 4.853094 1.340027 8.899737 23 C 8.464436 7.974582 6.818594 2.304752 7.764798 24 C 8.871583 8.023489 7.005791 1.339745 6.856211 25 C 10.293587 9.331077 8.368712 2.436459 5.385544 26 C 11.285025 10.492366 9.449449 3.715191 4.822959 27 C 12.604366 11.714703 10.717181 4.856279 3.497746 28 C 13.015666 11.902247 11.021501 5.057585 2.591636 29 C 12.173152 10.897901 10.116440 4.213715 3.517796 30 C 10.804200 9.576917 8.766168 2.829215 4.836749 31 C 14.419685 13.253514 12.403516 6.455609 1.161892 32 H 2.151034 2.098942 3.121990 8.960386 16.444723 33 H 2.150148 3.232355 2.133422 6.586976 14.012953 34 H 4.285060 4.212916 3.688858 5.763673 13.114817 35 H 6.718063 5.597513 6.054154 7.749182 14.296341 36 H 6.274325 4.754847 4.179073 2.556101 9.731460 37 H 9.182499 8.872838 7.665062 3.341763 7.700246 38 H 11.127363 10.547925 9.419246 4.073848 5.619048 39 H 13.399972 12.617705 11.572162 5.820001 3.471653 40 H 12.674346 11.246505 10.571053 4.852392 3.506878 41 H 10.212745 8.833887 8.128880 2.465625 5.659642 42 H 4.203405 2.493153 2.050190 4.784738 11.997219 43 H 3.979012 3.228635 2.077391 4.574127 11.841141 11 12 13 14 15 11 C 0.000000 12 C 2.087126 0.000000 13 C 3.464189 2.517246 0.000000 14 C 4.319730 3.261522 1.547265 0.000000 15 C 4.176456 3.771542 2.558912 1.565602 0.000000 16 C 4.340168 3.971439 3.592879 2.566923 1.398172 17 C 4.836078 4.971260 4.734489 3.838079 2.399405 18 C 5.232770 5.727694 5.115130 4.366833 2.801250 19 C 5.057426 5.557101 4.432813 3.854363 2.415346 20 C 4.522078 4.646120 3.155563 2.586113 1.394713 21 C 5.670564 4.642591 2.496720 1.475525 2.422501 22 C 6.833134 5.522448 3.576151 2.567594 3.608606 23 C 8.824246 7.181590 5.639029 4.730309 5.834969 24 C 9.024879 7.608649 5.686948 4.790143 5.751010 25 C 10.387783 9.033391 7.005554 6.158563 7.024539 26 C 11.492260 9.997221 8.119290 7.291837 8.235903 27 C 12.758417 11.320446 9.355340 8.551249 9.430596 28 C 13.026390 11.763890 9.618797 8.835295 9.580341 29 C 12.069414 10.963693 8.704954 7.932229 8.567296 30 C 10.726529 9.593940 7.364820 6.559131 7.236847 31 C 14.399859 13.171853 10.991047 10.229753 10.933831 32 H 1.081682 3.131315 4.451611 5.277255 4.928883 33 H 3.147614 1.080358 2.847644 3.370172 4.166701 34 H 4.487062 3.743734 3.830041 2.794600 2.179836 35 H 6.031655 6.692535 6.191498 5.450411 3.885224 36 H 5.949727 5.251052 2.899522 2.193361 2.664408 37 H 9.650480 7.899757 6.551444 5.676101 6.796720 38 H 11.461372 9.827907 8.157729 7.337365 8.376766 39 H 13.624332 12.103200 10.233526 9.438923 10.364386 40 H 12.462658 11.507118 9.160786 8.427002 8.937594 41 H 10.024294 9.054198 6.733918 5.947598 6.497559 42 H 3.741223 3.332138 1.088138 2.175407 2.826582 43 H 4.104567 2.768635 1.093045 2.151905 3.492401 16 17 18 19 20 16 C 0.000000 17 C 1.386764 0.000000 18 C 2.432012 1.396777 0.000000 19 C 2.785294 2.384520 1.379710 0.000000 20 C 2.398319 2.732583 2.381470 1.366873 0.000000 21 C 3.539047 4.672427 4.972694 4.257279 2.988729 22 C 4.478663 5.647447 6.067609 5.466754 4.281867 23 C 6.416102 7.603530 8.202292 7.766350 6.650367 24 C 6.523818 7.603868 7.970974 7.369247 6.292928 25 C 7.826734 8.816295 9.062758 8.402543 7.404903 26 C 8.951147 9.977770 10.317629 9.724995 8.717634 27 C 10.174746 11.137542 11.386141 10.751303 9.801074 28 C 10.408541 11.268489 11.346303 10.621205 9.753989 29 C 9.465735 10.260522 10.223582 9.429471 8.605415 30 C 8.140634 8.993546 9.025207 8.248057 7.355158 31 C 11.767590 12.578945 12.595176 11.851656 11.037162 32 H 4.995064 5.230474 5.479462 5.376933 5.079158 33 H 4.299434 5.443410 6.347378 6.227581 5.232864 34 H 1.083497 2.128872 3.397877 3.867262 3.399216 35 H 3.397340 2.142332 1.089501 2.174780 3.385259 36 H 3.939038 4.852366 4.840995 3.890111 2.681047 37 H 7.271950 8.464153 9.142052 8.777894 7.678349 38 H 8.998978 10.095435 10.573399 10.066347 9.014768 39 H 11.058757 12.046307 12.355275 11.761686 10.799523 40 H 9.879735 10.575438 10.397681 9.541930 8.810230 41 H 7.471420 8.255072 8.172727 7.323829 6.471150 42 H 4.060630 5.014841 5.097347 4.168890 2.913305 43 H 4.458110 5.692710 6.157944 5.483949 4.171542 21 22 23 24 25 21 C 0.000000 22 C 1.383798 0.000000 23 C 3.794577 2.426282 0.000000 24 C 3.530494 2.224102 1.400852 0.000000 25 C 4.807191 3.604462 2.552052 1.470820 0.000000 26 C 6.024603 4.729569 3.019553 2.507375 1.400840 27 C 7.222255 5.986301 4.403838 3.776235 2.420758 28 C 7.416213 6.330203 5.215866 4.264587 2.793991 29 C 6.471931 5.546587 4.967421 3.756046 2.420999 30 C 5.106287 4.162413 3.791777 2.477396 1.401272 31 C 8.795845 7.744200 6.620578 5.694473 4.223899 32 H 6.598191 7.812394 9.861287 10.016867 11.360084 33 H 4.653281 5.285533 6.632245 7.232290 8.677426 34 H 3.868621 4.583718 6.223578 6.561929 7.929340 35 H 6.002663 7.053433 9.133062 8.867796 9.895732 36 H 1.085254 2.090835 4.462061 3.871387 4.927197 37 H 4.841006 3.489179 1.081596 2.236413 2.940750 38 H 6.207524 4.844962 2.714826 2.745660 2.166355 39 H 8.157977 6.876083 5.059204 4.653112 3.404741 40 H 6.953101 6.188444 5.912873 4.624447 3.405353 41 H 4.474769 3.771682 4.064374 2.666334 2.148099 42 H 2.697843 3.900565 6.111883 5.918897 7.112280 43 H 2.775758 3.501943 5.236588 5.407106 6.720597 26 27 28 29 30 26 C 0.000000 27 C 1.385601 0.000000 28 C 2.409767 1.400729 0.000000 29 C 2.790614 2.427785 1.401243 0.000000 30 C 2.416517 2.789994 2.409338 1.384967 0.000000 31 C 3.716365 2.450282 1.429909 2.451836 3.716670 32 H 12.496557 13.746174 13.965171 12.964121 11.635568 33 H 9.527471 10.879081 11.438744 10.748690 9.379643 34 H 8.938668 10.217784 10.592290 9.763161 8.418201 35 H 11.147094 12.167976 12.072698 10.932576 9.790724 36 H 6.253293 7.324362 7.313008 6.221298 4.923058 37 H 2.887824 4.220597 5.267428 5.304399 4.314776 38 H 1.084781 2.129901 3.385539 3.875269 3.407222 39 H 2.147991 1.084442 2.157282 3.409555 3.874419 40 H 3.875170 3.409492 2.157685 1.084573 2.147977 41 H 3.395293 3.874168 3.396149 2.146771 1.084245 42 H 8.310842 9.460990 9.574384 8.559317 7.273665 43 H 7.723598 8.974285 9.337167 8.532075 7.208186 31 32 33 34 35 31 C 0.000000 32 H 15.324598 0.000000 33 H 12.857538 4.163550 0.000000 34 H 11.978308 5.215118 3.845510 0.000000 35 H 13.276841 6.131380 7.334033 4.263902 0.000000 36 H 8.629806 6.782772 5.431662 4.505695 5.817103 37 H 6.599532 10.703018 7.244890 6.969818 10.056584 38 H 4.578258 12.495994 9.254258 8.856970 11.433436 39 H 2.671588 14.631495 11.595949 11.033603 13.138860 40 H 2.673681 13.306827 11.379178 10.277926 11.046674 41 H 4.595673 10.887273 8.951550 7.863761 8.924323 42 H 10.897074 4.583122 3.831440 4.532292 6.135656 43 H 10.711357 5.131967 2.763807 4.514293 7.241442 36 37 38 39 40 36 H 0.000000 37 H 5.540610 0.000000 38 H 6.608214 2.217954 0.000000 39 H 8.325671 4.664457 2.452994 0.000000 40 H 6.545032 6.329329 4.959789 4.303798 0.000000 41 H 4.113476 4.797151 4.300677 4.958605 2.480401 42 H 2.673665 7.088022 8.478977 10.391884 8.899812 43 H 3.319107 6.068125 7.679057 9.793454 9.066938 41 42 43 41 H 0.000000 42 H 6.537911 0.000000 43 H 6.699584 1.783352 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170979 0.0584658 0.0553495 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3274528441 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000860 0.000822 -0.001608 Rot= 1.000000 -0.000080 -0.000019 -0.000048 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2696 1741. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2503 1720. Error on total polarization charges = 0.00823 SCF Done: E(RPBE1PBE) = -1753.09567949 A.U. after 10 cycles NFock= 10 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 0.000123878 -0.000209103 -0.000135987 2 9 0.000148250 0.000099652 0.000155385 3 9 -0.000159997 0.000168350 -0.000113090 4 8 -0.000140335 -0.000406888 0.000184557 5 1 0.000119584 0.000004641 -0.000099131 6 7 -0.000157581 -0.000204578 0.000147496 7 7 -0.000149916 0.000215173 -0.000039643 8 7 0.000003046 -0.000046029 0.000043359 9 7 0.000045721 0.000050176 -0.000210673 10 7 0.000004342 0.000846914 -0.000238156 11 6 0.000135871 -0.000007423 0.000312104 12 6 0.000068232 -0.000085638 -0.000350019 13 6 0.000155888 -0.000021786 -0.000080365 14 6 0.000340155 0.000574118 -0.000294916 15 6 -0.000209957 -0.000540942 -0.000066948 16 6 0.000041472 0.000124758 0.000064426 17 6 -0.000138703 -0.000404597 -0.000126813 18 6 0.000071813 0.000496882 0.000060226 19 6 0.000077105 -0.000420348 -0.000010098 20 6 -0.000110992 0.000624564 0.000062601 21 6 -0.000132787 0.000045081 0.000161895 22 6 -0.000160513 0.000208799 0.000166909 23 6 -0.000090198 0.000137797 0.000157476 24 6 0.000086173 -0.000241157 -0.000092368 25 6 0.000028912 -0.000019192 -0.000001987 26 6 -0.000054620 0.000036949 0.000142992 27 6 0.000002865 -0.000207941 0.000100607 28 6 -0.000008500 0.001104416 -0.000296442 29 6 0.000079464 -0.000147999 -0.000242743 30 6 -0.000043571 0.000260660 0.000075665 31 6 0.000001034 -0.001833996 0.000508326 32 1 -0.000016942 -0.000010831 0.000054033 33 1 0.000017470 0.000019503 -0.000021715 34 1 -0.000002699 -0.000033623 -0.000042789 35 1 0.000002503 -0.000003394 0.000024444 36 1 0.000057159 -0.000058494 0.000032642 37 1 -0.000005189 0.000026905 -0.000007786 38 1 -0.000018161 0.000023832 0.000036627 39 1 0.000005602 -0.000003155 -0.000011078 40 1 0.000009134 0.000008934 -0.000025616 41 1 -0.000001370 -0.000027270 0.000018626 42 1 -0.000004476 -0.000141949 0.000057484 43 1 -0.000019165 -0.000001770 -0.000059517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001833996 RMS 0.000266168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001927326 RMS 0.000169396 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= 8.03D-06 DEPred=-2.38D-05 R=-3.37D-01 Trust test=-3.37D-01 RLast= 3.89D-02 DXMaxT set to 1.23D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00229 0.00834 0.01044 0.01150 0.01200 Eigenvalues --- 0.01306 0.01436 0.01564 0.01656 0.01693 Eigenvalues --- 0.01725 0.01795 0.01832 0.01965 0.02043 Eigenvalues --- 0.02078 0.02078 0.02111 0.02124 0.02139 Eigenvalues --- 0.02147 0.02181 0.02181 0.02203 0.02212 Eigenvalues --- 0.02215 0.02222 0.02255 0.02283 0.02297 Eigenvalues --- 0.02327 0.02455 0.02473 0.02523 0.02554 Eigenvalues --- 0.03295 0.04432 0.05366 0.05781 0.07117 Eigenvalues --- 0.07236 0.08148 0.09397 0.11345 0.12844 Eigenvalues --- 0.15653 0.15978 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16014 0.16020 Eigenvalues --- 0.16218 0.17049 0.19961 0.21890 0.22162 Eigenvalues --- 0.22608 0.22979 0.23468 0.23564 0.23659 Eigenvalues --- 0.23717 0.23909 0.24582 0.24896 0.24962 Eigenvalues --- 0.24978 0.24994 0.24999 0.25481 0.25806 Eigenvalues --- 0.26750 0.27785 0.28198 0.28879 0.33328 Eigenvalues --- 0.34332 0.34584 0.34947 0.35075 0.35180 Eigenvalues --- 0.35318 0.35369 0.35387 0.35442 0.35528 Eigenvalues --- 0.35613 0.35792 0.35804 0.35879 0.36430 Eigenvalues --- 0.39884 0.41022 0.41700 0.42445 0.43069 Eigenvalues --- 0.43839 0.44222 0.44304 0.45517 0.45676 Eigenvalues --- 0.46242 0.46714 0.46765 0.46823 0.48219 Eigenvalues --- 0.48742 0.49803 0.51593 0.52100 0.52745 Eigenvalues --- 0.53277 0.54094 0.54479 0.56057 0.57366 Eigenvalues --- 0.59660 0.63433 1.26699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-5.44335389D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53421 0.54309 -0.07730 Iteration 1 RMS(Cart)= 0.00414403 RMS(Int)= 0.00004002 Iteration 2 RMS(Cart)= 0.00004046 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34531 0.00016 -0.00025 0.00062 0.00037 3.34567 R2 3.18888 0.00011 -0.00023 0.00059 0.00036 3.18924 R3 2.54055 -0.00024 0.00025 -0.00057 -0.00032 2.54022 R4 2.58447 -0.00009 -0.00034 0.00027 -0.00008 2.58439 R5 1.82635 -0.00011 -0.00031 0.00043 0.00012 1.82647 R6 2.65790 0.00039 -0.00030 0.00078 0.00048 2.65838 R7 2.56700 0.00010 0.00008 -0.00007 0.00001 2.56701 R8 2.49331 -0.00033 -0.00006 -0.00010 -0.00016 2.49316 R9 2.55170 -0.00007 -0.00031 0.00044 0.00013 2.55183 R10 2.49418 -0.00009 0.00000 -0.00006 -0.00005 2.49412 R11 2.54432 0.00016 -0.00004 0.00019 0.00014 2.54447 R12 2.72125 -0.00013 0.00020 -0.00042 -0.00022 2.72103 R13 2.53228 -0.00019 0.00003 -0.00022 -0.00018 2.53210 R14 2.53175 0.00006 0.00031 -0.00033 -0.00002 2.53173 R15 2.19566 0.00005 0.00005 -0.00006 -0.00001 2.19565 R16 2.04408 -0.00006 -0.00012 0.00013 0.00001 2.04410 R17 2.04158 -0.00003 -0.00011 0.00014 0.00003 2.04161 R18 2.92391 -0.00002 0.00004 -0.00012 -0.00008 2.92383 R19 2.05628 -0.00013 -0.00007 0.00001 -0.00005 2.05623 R20 2.06556 -0.00005 -0.00009 0.00010 0.00001 2.06557 R21 2.95856 0.00021 0.00085 -0.00086 -0.00001 2.95855 R22 2.78834 0.00014 -0.00030 0.00053 0.00023 2.78857 R23 2.64216 -0.00004 -0.00006 0.00005 -0.00001 2.64215 R24 2.63563 0.00061 0.00002 0.00042 0.00044 2.63606 R25 2.62060 -0.00002 -0.00007 0.00010 0.00003 2.62063 R26 2.04751 0.00003 -0.00010 0.00019 0.00009 2.04760 R27 2.63953 0.00024 0.00003 0.00016 0.00019 2.63972 R28 2.60727 -0.00025 0.00014 -0.00052 -0.00038 2.60689 R29 2.05886 -0.00002 -0.00003 0.00002 -0.00001 2.05885 R30 2.58302 -0.00026 0.00010 -0.00037 -0.00027 2.58275 R31 2.61500 -0.00005 0.00036 -0.00050 -0.00014 2.61485 R32 2.05083 -0.00005 -0.00001 -0.00006 -0.00007 2.05076 R33 2.64723 -0.00013 -0.00004 -0.00014 -0.00018 2.64704 R34 2.04392 -0.00003 -0.00002 0.00001 -0.00001 2.04391 R35 2.77945 0.00007 0.00005 -0.00001 0.00004 2.77949 R36 2.64720 0.00010 0.00009 -0.00007 0.00002 2.64722 R37 2.64802 0.00012 -0.00008 0.00020 0.00012 2.64814 R38 2.61841 -0.00015 0.00010 -0.00025 -0.00015 2.61826 R39 2.04994 -0.00003 -0.00011 0.00015 0.00004 2.04998 R40 2.64699 0.00005 -0.00005 0.00012 0.00006 2.64706 R41 2.04930 -0.00001 -0.00007 0.00011 0.00003 2.04933 R42 2.64796 0.00012 0.00004 0.00002 0.00005 2.64802 R43 2.70214 -0.00010 -0.00002 -0.00004 -0.00006 2.70207 R44 2.61721 -0.00013 0.00008 -0.00019 -0.00012 2.61709 R45 2.04955 0.00000 -0.00008 0.00013 0.00005 2.04960 R46 2.04893 -0.00003 -0.00003 0.00002 -0.00001 2.04892 A1 1.55497 -0.00010 0.00033 -0.00062 -0.00029 1.55468 A2 1.90343 0.00004 0.00053 -0.00079 -0.00026 1.90316 A3 1.78730 -0.00011 -0.00087 0.00112 0.00026 1.78756 A4 1.78561 -0.00022 -0.00096 0.00116 0.00020 1.78581 A5 1.91580 0.00010 0.00054 -0.00069 -0.00015 1.91565 A6 2.11187 -0.00015 -0.00021 0.00008 -0.00013 2.11175 A7 2.25472 0.00005 -0.00034 0.00061 0.00027 2.25498 A8 1.95807 -0.00005 0.00027 -0.00047 -0.00020 1.95788 A9 2.01065 0.00021 0.00110 -0.00135 -0.00025 2.01040 A10 2.15128 -0.00009 -0.00052 0.00065 0.00013 2.15142 A11 2.12122 -0.00012 -0.00057 0.00068 0.00011 2.12134 A12 1.92540 0.00002 0.00019 -0.00025 -0.00006 1.92533 A13 2.21632 -0.00002 -0.00008 0.00009 0.00001 2.21633 A14 2.14147 0.00000 -0.00011 0.00016 0.00006 2.14152 A15 1.95753 -0.00015 0.00007 -0.00024 -0.00017 1.95735 A16 1.87729 0.00009 -0.00019 0.00052 0.00033 1.87762 A17 1.90989 0.00001 0.00004 -0.00017 -0.00013 1.90977 A18 1.92070 0.00005 0.00005 0.00007 0.00013 1.92082 A19 1.88392 0.00003 0.00028 -0.00049 -0.00022 1.88371 A20 1.91448 -0.00003 -0.00026 0.00032 0.00006 1.91455 A21 1.83870 -0.00020 -0.00009 -0.00037 -0.00046 1.83824 A22 1.95229 -0.00002 -0.00019 -0.00011 -0.00030 1.95198 A23 1.95915 0.00001 0.00106 -0.00204 -0.00098 1.95816 A24 1.92996 0.00028 -0.00046 0.00130 0.00083 1.93079 A25 1.94344 0.00009 -0.00054 0.00125 0.00071 1.94415 A26 1.84257 -0.00013 0.00020 0.00004 0.00023 1.84280 A27 2.09284 -0.00021 -0.00058 0.00038 -0.00020 2.09265 A28 2.12322 0.00035 0.00052 -0.00023 0.00029 2.12351 A29 2.06555 -0.00014 0.00008 -0.00017 -0.00009 2.06546 A30 2.07668 0.00009 0.00020 -0.00005 0.00015 2.07683 A31 2.13604 -0.00001 -0.00036 0.00039 0.00003 2.13607 A32 2.06863 -0.00008 0.00024 -0.00048 -0.00023 2.06840 A33 2.06605 -0.00003 -0.00008 0.00012 0.00005 2.06610 A34 2.09000 0.00003 0.00022 -0.00024 -0.00003 2.08997 A35 2.12556 -0.00001 -0.00020 0.00021 0.00001 2.12557 A36 2.06593 -0.00008 -0.00005 -0.00030 -0.00035 2.06558 A37 2.06796 0.00005 -0.00004 0.00026 0.00022 2.06818 A38 2.14741 0.00003 0.00007 0.00005 0.00012 2.14753 A39 2.09855 0.00025 0.00020 0.00049 0.00069 2.09925 A40 2.05499 0.00036 0.00040 0.00010 0.00050 2.05549 A41 2.09821 -0.00025 -0.00011 -0.00003 -0.00014 2.09807 A42 2.12926 -0.00011 -0.00030 -0.00007 -0.00037 2.12889 A43 2.22978 -0.00005 0.00110 -0.00172 -0.00062 2.22915 A44 2.04271 0.00005 -0.00045 0.00085 0.00040 2.04310 A45 2.01065 0.00001 -0.00064 0.00086 0.00022 2.01087 A46 1.96661 0.00008 -0.00034 0.00059 0.00025 1.96686 A47 2.19026 -0.00005 0.00061 -0.00098 -0.00037 2.18989 A48 2.12508 -0.00003 -0.00027 0.00037 0.00010 2.12519 A49 1.94726 0.00001 -0.00005 0.00009 0.00004 1.94729 A50 2.10033 0.00000 -0.00017 0.00026 0.00009 2.10042 A51 2.23556 -0.00002 0.00022 -0.00034 -0.00012 2.23543 A52 1.99782 0.00006 -0.00021 0.00041 0.00020 1.99802 A53 2.09662 -0.00002 0.00015 -0.00030 -0.00015 2.09647 A54 2.18869 -0.00004 0.00007 -0.00012 -0.00005 2.18864 A55 2.12290 -0.00004 -0.00010 0.00011 0.00001 2.12291 A56 2.08033 0.00003 0.00004 -0.00001 0.00003 2.08036 A57 2.07995 0.00001 0.00006 -0.00010 -0.00004 2.07991 A58 2.10538 0.00006 0.00000 0.00008 0.00008 2.10546 A59 2.10751 0.00001 0.00007 -0.00010 -0.00003 2.10748 A60 2.07027 -0.00006 -0.00007 0.00002 -0.00005 2.07022 A61 2.08970 -0.00006 -0.00014 0.00014 -0.00000 2.08969 A62 2.10030 0.00002 -0.00001 0.00004 0.00003 2.10034 A63 2.09318 0.00004 0.00015 -0.00018 -0.00003 2.09315 A64 2.09612 0.00004 0.00019 -0.00027 -0.00008 2.09604 A65 2.09275 -0.00043 -0.00029 -0.00005 -0.00034 2.09241 A66 2.09432 0.00039 0.00010 0.00032 0.00041 2.09473 A67 2.08923 0.00003 -0.00010 0.00021 0.00011 2.08934 A68 2.09290 0.00002 0.00017 -0.00023 -0.00007 2.09284 A69 2.10105 -0.00004 -0.00006 0.00002 -0.00004 2.10101 A70 2.10598 -0.00006 -0.00001 -0.00006 -0.00007 2.10592 A71 2.07770 0.00002 0.00014 -0.00022 -0.00007 2.07762 A72 2.09950 0.00004 -0.00014 0.00028 0.00014 2.09964 A73 3.11890 0.00193 0.01523 0.00933 0.02456 3.14346 A74 3.14060 0.00005 0.00070 -0.00019 0.00051 3.14111 D1 -0.00601 0.00004 -0.00111 0.00224 0.00113 -0.00488 D2 3.08275 0.00000 -0.00115 0.00182 0.00067 3.08342 D3 0.00017 -0.00004 0.00097 -0.00209 -0.00112 -0.00094 D4 3.13240 -0.00001 0.00045 -0.00093 -0.00048 3.13193 D5 -2.88240 -0.00001 -0.00104 0.00231 0.00127 -2.88113 D6 -0.78473 0.00018 -0.00176 0.00359 0.00183 -0.78290 D7 1.28287 0.00001 -0.00092 0.00218 0.00126 1.28413 D8 0.00372 -0.00008 -0.00159 0.00139 -0.00020 0.00352 D9 3.13684 0.00001 0.00044 -0.00057 -0.00013 3.13671 D10 -0.00592 0.00004 0.00064 -0.00048 0.00016 -0.00576 D11 3.13597 0.00003 0.00088 -0.00093 -0.00004 3.13593 D12 -0.00376 -0.00005 -0.00129 0.00126 -0.00003 -0.00379 D13 -3.10620 -0.00004 -0.00105 0.00116 0.00011 -3.10609 D14 -0.00001 0.00009 0.00181 -0.00166 0.00015 0.00014 D15 -3.13330 -0.00000 -0.00018 0.00026 0.00008 -3.13322 D16 0.00644 0.00001 0.00042 -0.00051 -0.00009 0.00635 D17 -3.13544 0.00001 0.00019 -0.00008 0.00011 -3.13533 D18 3.10474 -0.00001 0.00015 -0.00041 -0.00026 3.10448 D19 -0.03714 -0.00000 -0.00008 0.00002 -0.00006 -0.03720 D20 1.78247 0.00003 -0.00035 0.00072 0.00037 1.78284 D21 -0.33180 -0.00000 -0.00033 0.00043 0.00010 -0.33170 D22 -2.41056 -0.00002 0.00007 -0.00017 -0.00009 -2.41066 D23 -1.31158 0.00004 -0.00007 0.00063 0.00056 -1.31103 D24 2.85733 0.00001 -0.00005 0.00034 0.00029 2.85762 D25 0.77857 -0.00001 0.00035 -0.00026 0.00009 0.77866 D26 0.01039 -0.00002 0.00094 -0.00176 -0.00082 0.00957 D27 -3.08062 0.00001 0.00094 -0.00130 -0.00036 -3.08098 D28 -0.01045 -0.00001 -0.00019 0.00014 -0.00005 -0.01050 D29 -3.14124 0.00000 -0.00035 0.00061 0.00026 -3.14098 D30 1.14255 0.00000 0.00196 -0.00175 0.00021 1.14276 D31 -0.96978 -0.00000 0.00249 -0.00210 0.00040 -0.96938 D32 -3.01253 -0.00007 0.00288 -0.00374 -0.00087 -3.01339 D33 -3.05154 0.00005 0.00180 -0.00120 0.00060 -3.05094 D34 1.11932 0.00004 0.00233 -0.00155 0.00078 1.12010 D35 -0.92343 -0.00003 0.00272 -0.00320 -0.00048 -0.92391 D36 -0.96270 0.00006 0.00168 -0.00106 0.00062 -0.96208 D37 -3.07503 0.00006 0.00221 -0.00141 0.00080 -3.07423 D38 1.16541 -0.00001 0.00260 -0.00306 -0.00046 1.16495 D39 -0.04242 -0.00006 0.00139 -0.00516 -0.00377 -0.04619 D40 -3.12273 -0.00009 0.00098 -0.00479 -0.00381 -3.12654 D41 2.00103 -0.00015 0.00086 -0.00485 -0.00399 1.99704 D42 -1.07927 -0.00018 0.00045 -0.00448 -0.00403 -1.08331 D43 -2.17811 0.00003 0.00008 -0.00262 -0.00254 -2.18065 D44 1.02477 -0.00000 -0.00033 -0.00225 -0.00258 1.02219 D45 0.10056 -0.00004 0.00190 -0.00296 -0.00106 0.09949 D46 -3.02892 -0.00006 0.00132 -0.00249 -0.00116 -3.03009 D47 -1.95615 0.00016 0.00168 -0.00199 -0.00032 -1.95646 D48 1.19756 0.00014 0.00110 -0.00152 -0.00041 1.19714 D49 2.23183 -0.00015 0.00241 -0.00427 -0.00186 2.22998 D50 -0.89765 -0.00017 0.00184 -0.00380 -0.00196 -0.89960 D51 -3.10528 -0.00002 -0.00036 0.00038 0.00002 -3.10526 D52 -0.02975 -0.00003 0.00121 -0.00211 -0.00090 -0.03065 D53 -0.02296 0.00003 0.00005 0.00002 0.00008 -0.02289 D54 3.05256 0.00001 0.00162 -0.00247 -0.00085 3.05172 D55 0.05733 -0.00001 0.00131 -0.00124 0.00008 0.05740 D56 -3.12506 -0.00002 0.00071 -0.00115 -0.00045 -3.12550 D57 -3.02390 -0.00004 0.00093 -0.00090 0.00004 -3.02387 D58 0.07690 -0.00004 0.00032 -0.00081 -0.00048 0.07641 D59 3.14034 -0.00001 0.00054 -0.00085 -0.00031 3.14003 D60 -0.06192 0.00000 -0.00058 0.00089 0.00031 -0.06161 D61 0.06225 0.00001 -0.00095 0.00151 0.00056 0.06281 D62 -3.14002 0.00002 -0.00207 0.00326 0.00119 -3.13883 D63 -3.10907 -0.00000 -0.00043 0.00073 0.00030 -3.10877 D64 0.09650 0.00001 -0.00027 0.00065 0.00038 0.09688 D65 0.09401 -0.00001 0.00071 -0.00104 -0.00033 0.09368 D66 -2.98360 0.00000 0.00087 -0.00113 -0.00025 -2.98386 D67 -0.03998 0.00000 -0.00032 0.00027 -0.00006 -0.04004 D68 3.03453 -0.00001 -0.00050 0.00036 -0.00014 3.03439 D69 3.05476 0.00004 -0.00080 0.00075 -0.00005 3.05472 D70 -0.04505 0.00003 -0.00019 0.00066 0.00047 -0.04458 D71 0.08253 0.00002 0.00066 -0.00079 -0.00013 0.08240 D72 -3.11640 -0.00002 0.00062 -0.00124 -0.00063 -3.11703 D73 -3.07099 0.00004 0.00122 -0.00125 -0.00003 -3.07102 D74 0.01327 0.00000 0.00118 -0.00171 -0.00053 0.01274 D75 0.00577 0.00004 -0.00068 0.00161 0.00093 0.00670 D76 3.13590 0.00002 -0.00051 0.00111 0.00060 3.13650 D77 -3.12556 0.00001 -0.00011 0.00033 0.00022 -3.12533 D78 0.00457 -0.00001 0.00006 -0.00016 -0.00010 0.00447 D79 -3.05844 -0.00003 0.00102 -0.00201 -0.00099 -3.05944 D80 0.08255 -0.00002 0.00090 -0.00175 -0.00085 0.08170 D81 0.09522 -0.00002 0.00085 -0.00150 -0.00065 0.09456 D82 -3.04698 -0.00001 0.00073 -0.00124 -0.00051 -3.04748 D83 -3.13882 0.00000 -0.00008 0.00017 0.00009 -3.13873 D84 0.00992 -0.00000 -0.00008 0.00014 0.00006 0.00998 D85 0.00338 -0.00000 0.00004 -0.00009 -0.00005 0.00332 D86 -3.13107 -0.00001 0.00004 -0.00013 -0.00009 -3.13116 D87 3.13912 -0.00000 0.00009 -0.00017 -0.00008 3.13904 D88 -0.00128 -0.00000 0.00015 -0.00029 -0.00013 -0.00141 D89 -0.00306 0.00000 -0.00003 0.00009 0.00006 -0.00300 D90 3.13973 0.00000 0.00004 -0.00003 0.00001 3.13974 D91 -0.00129 0.00000 -0.00002 0.00004 0.00003 -0.00126 D92 -3.14041 -0.00000 -0.00002 0.00002 -0.00001 -3.14042 D93 3.13331 0.00001 -0.00002 0.00008 0.00006 3.13337 D94 -0.00581 0.00000 -0.00002 0.00005 0.00003 -0.00578 D95 -0.00115 -0.00000 -0.00001 0.00001 -0.00000 -0.00115 D96 3.14159 -0.00001 0.00000 -0.00008 -0.00007 3.14151 D97 3.13798 0.00000 -0.00001 0.00004 0.00003 3.13801 D98 -0.00247 -0.00000 0.00001 -0.00005 -0.00004 -0.00251 D99 0.00146 0.00000 0.00003 -0.00002 0.00001 0.00147 D100 -3.14095 -0.00000 0.00000 -0.00001 -0.00001 -3.14096 D101 -3.14128 0.00001 0.00001 0.00007 0.00008 -3.14120 D102 -0.00050 0.00000 -0.00002 0.00008 0.00006 -0.00044 D103 0.00067 -0.00000 -0.00001 -0.00003 -0.00004 0.00062 D104 3.14105 -0.00000 -0.00007 0.00009 0.00001 3.14106 D105 -3.14011 -0.00000 0.00002 -0.00004 -0.00002 -3.14013 D106 0.00028 0.00000 -0.00005 0.00008 0.00003 0.00031 Item Value Threshold Converged? Maximum Force 0.001927 0.000002 NO RMS Force 0.000169 0.000001 NO Maximum Displacement 0.038292 0.000006 NO RMS Displacement 0.004146 0.000004 NO Predicted change in Energy=-2.711785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189634 5.351916 7.721231 2 9 0 -0.344329 7.425340 1.477668 3 9 0 2.974445 10.154903 4.812873 4 8 0 2.733851 5.926188 5.045762 5 1 0 1.786024 5.742189 5.001742 6 7 0 5.145142 6.087562 1.615653 7 7 0 4.906406 8.147513 2.517233 8 7 0 4.748018 7.194446 3.460669 9 7 0 1.888499 7.721257 8.748784 10 7 0 -0.111020 9.159892 15.938555 11 6 0 5.141860 7.433549 1.432441 12 6 0 4.888844 5.976077 2.905029 13 6 0 4.424439 7.543000 4.819765 14 6 0 2.927677 7.316367 5.139523 15 6 0 2.023257 8.099935 4.129996 16 6 0 1.201009 7.399565 3.242155 17 6 0 0.440418 8.111209 2.326611 18 6 0 0.418601 9.507875 2.315828 19 6 0 1.264250 10.182836 3.171603 20 6 0 2.064167 9.491207 4.037477 21 6 0 2.577245 7.839287 6.474171 22 6 0 2.210786 7.117854 7.596635 23 6 0 1.749536 5.498938 9.343866 24 6 0 1.637461 6.841471 9.727477 25 6 0 1.265128 7.316066 11.068934 26 6 0 1.090641 6.429791 12.139657 27 6 0 0.736423 6.899231 13.394180 28 6 0 0.552236 8.273197 13.595248 29 6 0 0.727096 9.168619 12.531667 30 6 0 1.080829 8.688854 11.281603 31 6 0 0.186564 8.761293 14.888536 32 1 0 5.325140 7.902508 0.475082 33 1 0 4.796841 5.061501 3.472741 34 1 0 1.180589 6.316996 3.201051 35 1 0 -0.306587 10.011531 1.677524 36 1 0 2.594901 8.916741 6.602526 37 1 0 1.583259 4.616683 9.947037 38 1 0 1.236193 5.363124 12.006119 39 1 0 0.603652 6.208970 14.219992 40 1 0 0.584294 10.231931 12.690831 41 1 0 1.218128 9.373079 10.451806 42 1 0 4.681538 8.590903 4.960420 43 1 0 5.011918 6.924601 5.503296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.049974 0.000000 3 F 5.669494 5.439519 0.000000 4 O 2.789999 4.945093 4.241952 0.000000 5 H 2.776839 4.448651 4.573846 0.966525 0.000000 6 N 6.823071 5.651813 5.610473 4.195953 4.782108 7 N 6.502138 5.401153 3.609993 4.005962 4.657805 8 N 5.300248 5.469698 3.706524 2.859696 3.641066 9 N 2.600062 7.611979 4.753243 4.201103 4.238814 10 N 9.344415 14.566411 11.588397 11.713371 11.614360 11 C 7.252428 5.486382 4.850853 4.596383 5.182880 12 C 5.556178 5.614608 4.976683 3.037964 3.752119 13 C 4.267752 5.824483 2.987401 2.350158 3.199573 14 C 3.327010 4.911932 2.857652 1.406754 1.949459 15 C 4.525070 3.618755 2.365158 2.463482 2.524913 16 C 5.023183 2.345666 3.633747 2.788089 2.487023 17 C 6.306773 1.344228 4.096276 4.174678 3.818277 18 C 7.044639 2.370976 3.631283 5.063734 4.823315 19 C 6.700242 3.613963 2.370509 4.877628 4.831253 20 C 5.542519 4.076921 1.367603 3.764901 3.881019 21 C 2.809344 5.802757 2.877456 2.392661 2.681772 22 C 1.770454 6.638141 4.190009 2.863672 2.967550 23 C 1.687675 8.364949 6.611226 4.430024 4.349086 24 C 2.559041 8.504571 6.076158 4.894718 4.854180 25 C 3.989950 9.725979 7.079482 6.353542 6.289613 26 C 4.678898 10.804085 8.432494 7.299116 7.204595 27 C 6.057091 11.976981 9.447062 8.639017 8.536594 28 C 6.761585 12.180248 9.302582 9.130258 9.043041 29 C 6.312411 11.241791 8.099575 8.401142 8.340355 30 C 5.004083 9.987225 6.897793 7.017871 6.972574 31 C 8.185743 13.487697 10.546725 10.554936 10.460495 32 H 8.297204 5.777175 5.423604 5.613532 6.138646 33 H 4.993149 5.999974 5.573134 2.734594 3.444735 34 H 4.730918 2.554183 4.532706 2.443014 1.984803 35 H 8.029291 2.594176 4.540500 6.105679 5.801442 36 H 3.758153 6.093235 2.209063 3.374348 3.646172 37 H 2.421254 9.128766 7.678993 5.202035 5.075808 38 H 4.389697 10.844310 8.816204 7.141890 7.036143 39 H 6.744166 12.835305 10.473058 9.422537 9.305484 40 H 7.147627 11.596306 8.232921 9.033664 8.984655 41 H 4.956775 9.315048 5.957640 6.588155 6.573361 42 H 4.931805 6.224744 2.319921 3.301737 4.062127 43 H 3.918910 6.719062 3.881086 2.528982 3.472181 6 7 8 9 10 6 N 0.000000 7 N 2.261248 0.000000 8 N 2.187918 1.350368 0.000000 9 N 8.009760 6.936979 6.034778 0.000000 10 N 15.563161 14.364238 13.534063 7.600036 0.000000 11 C 1.358404 1.319832 2.079902 8.012242 15.524186 12 C 1.319321 2.205862 1.346473 6.796853 14.318105 13 C 3.592221 2.428863 1.439908 4.679740 12.116609 14 C 4.341057 3.388595 2.479326 3.777644 11.368877 15 C 4.485280 3.303909 2.948258 4.636244 12.046606 16 C 4.463524 3.849013 3.559647 5.558695 12.884825 17 C 5.170594 4.470202 4.547742 6.594946 13.663412 18 C 5.876137 4.693777 5.040482 6.836339 13.637458 19 C 5.852656 4.223274 4.598986 6.128133 12.881492 20 C 5.190611 3.492130 3.579228 5.035872 12.102763 21 C 5.767828 4.601885 3.769518 2.379531 9.927000 22 C 6.741224 5.841822 4.852796 1.339930 8.896534 23 C 8.461791 7.973938 6.817452 2.304807 7.768795 24 C 8.869831 8.023675 7.005215 1.339732 6.856365 25 C 10.292145 9.331762 8.368453 2.436363 5.385786 26 C 11.283207 10.492934 9.449123 3.715169 4.830018 27 C 12.602751 11.715585 10.717028 4.856203 3.507505 28 C 13.014703 11.903655 11.021705 5.057514 2.591760 29 C 12.172568 10.899457 10.116728 4.213539 3.508475 30 C 10.803516 9.578218 8.766330 2.829089 4.830071 31 C 14.418938 13.255291 12.403951 6.455602 1.161885 32 H 2.151123 2.098988 3.122203 8.960888 16.439338 33 H 2.150091 3.232409 2.133537 6.585544 14.010011 34 H 4.275958 4.207150 3.682916 5.766319 13.114661 35 H 6.717344 5.599551 6.055130 7.750257 14.287775 36 H 6.275101 4.756509 4.180129 2.556289 9.723300 37 H 9.179459 8.871981 7.663780 3.341760 7.707763 38 H 11.125039 10.548091 9.418671 4.073883 5.629785 39 H 13.398106 12.618487 11.571948 5.819962 3.488861 40 H 12.674254 11.248446 10.571604 4.852233 3.490048 41 H 10.212428 8.835319 8.129119 2.465400 5.649468 42 H 4.203464 2.493255 2.050308 4.786341 11.992156 43 H 3.978965 3.228501 2.077206 4.574232 11.837890 11 12 13 14 15 11 C 0.000000 12 C 2.087285 0.000000 13 C 3.464193 2.517366 0.000000 14 C 4.319583 3.261214 1.547225 0.000000 15 C 4.176907 3.771326 2.559615 1.565598 0.000000 16 C 4.336649 3.967379 3.591646 2.566769 1.398167 17 C 4.833458 4.968083 4.734036 3.838060 2.399522 18 C 5.233772 5.727462 5.116363 4.367083 2.801504 19 C 5.061534 5.559278 4.435309 3.854392 2.415179 20 C 4.526849 4.649449 3.158856 2.586519 1.394945 21 C 5.671059 4.642609 2.497393 1.475647 2.422807 22 C 6.832873 5.521488 3.576593 2.567244 3.607941 23 C 8.822768 7.179244 5.639219 4.729436 5.833056 24 C 9.024356 7.606984 5.687269 4.789521 5.750162 25 C 10.387726 9.031956 7.006059 6.158082 7.024106 26 C 11.491927 9.995527 8.119992 7.291268 8.234915 27 C 12.758393 11.318883 9.356095 8.550729 9.429885 28 C 13.027031 11.762811 9.619577 8.835018 9.580445 29 C 12.070353 10.962875 8.705540 7.932035 8.567975 30 C 10.727244 9.593077 7.365328 6.558941 7.237436 31 C 14.400846 13.170927 10.991996 10.229602 10.934213 32 H 1.081689 3.131474 4.451604 5.277158 4.929483 33 H 3.147773 1.080376 2.847980 3.369920 4.166153 34 H 4.479547 3.735641 3.826994 2.794411 2.179886 35 H 6.032547 6.692096 6.192732 5.450670 3.885485 36 H 5.951188 5.251777 2.900450 2.193698 2.665961 37 H 9.648665 7.897134 6.551684 5.675205 6.794454 38 H 11.460522 9.825855 8.158460 7.336649 8.375137 39 H 13.624111 12.101467 10.234370 9.438345 10.363351 40 H 12.464096 11.506666 9.161373 8.426993 8.938899 41 H 10.025288 9.053598 6.734205 5.947519 6.498801 42 H 3.741390 3.332405 1.088110 2.175442 2.827916 43 H 4.104605 2.768725 1.093053 2.151714 3.492771 16 17 18 19 20 16 C 0.000000 17 C 1.386780 0.000000 18 C 2.432121 1.396878 0.000000 19 C 2.784883 2.384187 1.379509 0.000000 20 C 2.398446 2.732767 2.381646 1.366732 0.000000 21 C 3.540241 4.673567 4.973504 4.257127 2.988238 22 C 4.478896 5.647488 6.067211 5.465433 4.280410 23 C 6.414370 7.601291 8.199773 7.763455 6.647930 24 C 6.523906 7.603812 7.970437 7.367733 6.291207 25 C 7.827486 8.817063 9.062974 8.401560 7.403451 26 C 8.950876 9.977265 10.316678 9.723244 8.715810 27 C 10.174958 11.137666 11.385777 10.749965 9.799446 28 C 10.410123 11.270356 11.347581 10.621020 9.752973 29 C 9.468324 10.263696 10.226124 9.430162 8.604829 30 C 8.143060 8.996426 9.027428 8.248498 7.354460 31 C 11.769519 12.581296 12.596992 11.851949 11.036469 32 H 4.991803 5.228023 5.480846 5.381631 5.084148 33 H 4.295314 5.439923 6.346469 6.228801 5.235335 34 H 1.083542 2.128779 3.397934 3.866858 3.399403 35 H 3.397540 2.142557 1.089495 2.174660 3.385349 36 H 3.941680 4.855319 4.843707 3.891640 2.681635 37 H 7.269525 8.461011 9.138684 8.774414 7.675622 38 H 8.997521 10.093468 10.571147 10.063751 9.012540 39 H 11.058357 12.045650 12.354195 11.759886 10.797676 40 H 9.883324 10.579944 10.401557 9.543608 8.810178 41 H 7.474899 8.259295 8.176280 7.325244 6.470963 42 H 4.060270 5.015392 5.099739 4.172766 2.917705 43 H 4.456610 5.691922 6.158881 5.486156 4.174365 21 22 23 24 25 21 C 0.000000 22 C 1.383721 0.000000 23 C 3.794402 2.426202 0.000000 24 C 3.530274 2.223865 1.400755 0.000000 25 C 4.807001 3.604221 2.551952 1.470842 0.000000 26 C 6.024484 4.729397 3.019449 2.507410 1.400849 27 C 7.222109 5.986073 4.403665 3.776231 2.420754 28 C 7.416110 6.330005 5.215773 4.264646 2.794026 29 C 6.471741 5.546306 4.967295 3.756043 2.420955 30 C 5.106116 4.162190 3.791775 2.477492 1.401336 31 C 8.795850 7.744041 6.620363 5.694501 4.223901 32 H 6.598787 7.812260 9.859890 10.016566 11.360339 33 H 4.653094 5.284200 6.629293 7.229917 8.675148 34 H 3.870573 4.585177 6.223110 6.563387 7.931511 35 H 6.003578 7.053113 9.130385 8.867375 9.896181 36 H 1.085215 2.090883 4.462170 3.871531 4.927398 37 H 4.840866 3.489131 1.081590 2.236253 2.940497 38 H 6.207435 4.844838 2.714693 2.745676 2.166364 39 H 8.157865 6.875886 5.059032 4.653119 3.404759 40 H 6.952946 6.188196 5.912798 4.624483 3.405342 41 H 4.474517 3.771394 4.064344 2.666370 2.148106 42 H 2.698966 3.901810 6.113222 5.920452 7.114141 43 H 2.776126 3.502250 5.236948 5.407178 6.720714 26 27 28 29 30 26 C 0.000000 27 C 1.385523 0.000000 28 C 2.409725 1.400763 0.000000 29 C 2.790523 2.427785 1.401272 0.000000 30 C 2.416552 2.790045 2.409385 1.384905 0.000000 31 C 3.716126 2.450045 1.429876 2.452126 3.716843 32 H 12.496487 13.746490 13.966273 12.965581 11.636727 33 H 9.524892 10.876543 11.436643 10.746877 9.377886 34 H 8.939770 10.219402 10.595324 9.767180 8.422053 35 H 11.146180 12.167757 12.074416 10.935786 9.793504 36 H 6.253602 7.324674 7.313330 6.221483 4.923221 37 H 2.887492 4.220183 5.267119 5.304097 4.314635 38 H 1.084802 2.129814 3.385507 3.875200 3.407278 39 H 2.147956 1.084460 2.157309 3.409576 3.874488 40 H 3.875106 3.409506 2.157692 1.084600 2.147919 41 H 3.395297 3.874213 3.396230 2.146797 1.084240 42 H 8.313025 9.463298 9.576656 8.561259 7.275442 43 H 7.724152 8.974773 9.337406 8.531899 7.207973 31 32 33 34 35 31 C 0.000000 32 H 15.326126 0.000000 33 H 12.855484 4.163698 0.000000 34 H 11.981652 5.207885 3.837625 0.000000 35 H 13.279199 6.132715 7.332842 4.264084 0.000000 36 H 8.630308 6.784427 5.432031 4.508768 5.820037 37 H 6.599011 10.701227 7.241649 6.968611 10.052898 38 H 4.577947 12.495310 9.251364 8.856760 11.430998 39 H 2.671192 14.631578 11.593227 11.034564 13.137789 40 H 2.674111 13.308883 11.377701 10.282909 11.051478 41 H 4.595974 10.888763 8.950097 7.868578 8.928628 42 H 10.899601 4.583270 3.831860 4.530196 6.138157 43 H 10.711685 5.131993 2.764155 4.510942 7.242386 36 37 38 39 40 36 H 0.000000 37 H 5.540728 0.000000 38 H 6.608562 2.217531 0.000000 39 H 8.326037 4.664027 2.452916 0.000000 40 H 6.545206 6.329087 4.959746 4.303826 0.000000 41 H 4.113479 4.797021 4.300692 4.958668 2.480444 42 H 2.675208 7.089436 8.481205 10.394347 8.901665 43 H 3.319472 6.068692 7.679909 9.794168 9.066583 41 42 43 41 H 0.000000 42 H 6.539292 0.000000 43 H 6.698928 1.783375 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170868 0.0584776 0.0553605 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3976545617 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.003055 -0.002373 0.002285 Rot= 1.000000 0.000083 -0.000006 -0.000121 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= 36960300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1719 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3335 2670. Error on total polarization charges = 0.00823 SCF Done: E(RPBE1PBE) = -1753.09570427 A.U. after 10 cycles NFock= 10 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 -0.000004204 -0.000128002 0.000028413 2 9 0.000068301 0.000028003 0.000094239 3 9 -0.000073647 0.000059530 -0.000117565 4 8 -0.000190987 -0.000335064 0.000072857 5 1 0.000159281 0.000002958 -0.000125805 6 7 -0.000103627 -0.000259195 0.000036547 7 7 -0.000156015 0.000272875 0.000020786 8 7 0.000053492 0.000003349 -0.000139883 9 7 -0.000004094 0.000024787 -0.000204039 10 7 -0.000001319 -0.000071528 0.000085339 11 6 0.000098014 -0.000065593 0.000407087 12 6 0.000034963 -0.000036363 -0.000283674 13 6 0.000057268 -0.000010947 -0.000023870 14 6 0.000191731 0.000422289 -0.000146289 15 6 -0.000129007 -0.000318852 -0.000040865 16 6 0.000037039 0.000087244 0.000012871 17 6 -0.000058088 -0.000268232 -0.000120449 18 6 0.000025026 0.000330581 0.000032233 19 6 0.000062399 -0.000231352 0.000030593 20 6 -0.000048346 0.000395809 0.000065180 21 6 -0.000031268 0.000030794 0.000075999 22 6 -0.000021460 0.000142640 0.000100915 23 6 0.000009462 0.000078293 0.000092393 24 6 0.000010654 -0.000186985 0.000004307 25 6 0.000009792 -0.000026405 0.000022392 26 6 -0.000016392 -0.000068755 0.000062489 27 6 0.000018538 -0.000103660 -0.000014120 28 6 -0.000008451 -0.000063476 0.000099913 29 6 0.000014776 0.000076295 -0.000073989 30 6 -0.000024423 0.000130723 0.000088857 31 6 0.000017623 0.000139525 -0.000211074 32 1 -0.000021933 -0.000016790 0.000061528 33 1 0.000021240 0.000034547 -0.000026921 34 1 -0.000004702 -0.000008082 0.000000538 35 1 -0.000003483 -0.000012886 0.000021001 36 1 0.000030028 -0.000039513 0.000015537 37 1 0.000004158 0.000019927 -0.000010500 38 1 -0.000014129 0.000037098 0.000019239 39 1 0.000009277 -0.000004710 -0.000028667 40 1 0.000007801 -0.000007446 -0.000016598 41 1 -0.000009804 -0.000006447 0.000034070 42 1 0.000000470 -0.000077240 0.000040828 43 1 -0.000015951 0.000030258 -0.000041843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422289 RMS 0.000118495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345265 RMS 0.000079126 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -2.48D-05 DEPred=-2.71D-05 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 2.0756D-01 8.0413D-02 Trust test= 9.14D-01 RLast= 2.68D-02 DXMaxT set to 1.23D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00874 0.01021 0.01153 0.01198 Eigenvalues --- 0.01312 0.01466 0.01567 0.01664 0.01694 Eigenvalues --- 0.01722 0.01795 0.01835 0.01977 0.02044 Eigenvalues --- 0.02077 0.02078 0.02104 0.02139 0.02146 Eigenvalues --- 0.02152 0.02181 0.02181 0.02201 0.02212 Eigenvalues --- 0.02215 0.02219 0.02255 0.02290 0.02327 Eigenvalues --- 0.02345 0.02459 0.02483 0.02524 0.02634 Eigenvalues --- 0.03325 0.04446 0.05493 0.06686 0.07216 Eigenvalues --- 0.07924 0.08380 0.09406 0.12450 0.12994 Eigenvalues --- 0.15749 0.15978 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16013 0.16047 Eigenvalues --- 0.16248 0.17190 0.19454 0.22024 0.22142 Eigenvalues --- 0.22963 0.23093 0.23485 0.23587 0.23633 Eigenvalues --- 0.23723 0.23980 0.24554 0.24887 0.24963 Eigenvalues --- 0.24993 0.24999 0.25203 0.25503 0.25867 Eigenvalues --- 0.26674 0.27738 0.28315 0.32364 0.32948 Eigenvalues --- 0.34291 0.34480 0.34943 0.35095 0.35202 Eigenvalues --- 0.35330 0.35372 0.35414 0.35444 0.35549 Eigenvalues --- 0.35630 0.35793 0.35822 0.35894 0.36776 Eigenvalues --- 0.39765 0.41047 0.41703 0.42440 0.42647 Eigenvalues --- 0.43498 0.44026 0.44387 0.45521 0.45596 Eigenvalues --- 0.46696 0.46755 0.46776 0.47333 0.48116 Eigenvalues --- 0.48844 0.50152 0.51723 0.52096 0.52302 Eigenvalues --- 0.53758 0.54220 0.54365 0.56061 0.57058 Eigenvalues --- 0.59823 0.64445 1.26751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-6.38144636D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97955 -0.04513 0.10730 -0.04172 Iteration 1 RMS(Cart)= 0.00328296 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34567 0.00013 -0.00001 0.00062 0.00061 3.34628 R2 3.18924 0.00004 -0.00001 0.00041 0.00040 3.18964 R3 2.54022 -0.00011 0.00003 -0.00040 -0.00037 2.53985 R4 2.58439 -0.00009 0.00000 -0.00023 -0.00023 2.58417 R5 1.82647 -0.00015 0.00001 -0.00006 -0.00005 1.82642 R6 2.65838 0.00034 -0.00005 0.00092 0.00086 2.65924 R7 2.56701 0.00010 -0.00000 0.00011 0.00011 2.56712 R8 2.49316 -0.00030 -0.00002 -0.00037 -0.00039 2.49276 R9 2.55183 -0.00015 -0.00005 -0.00001 -0.00005 2.55177 R10 2.49412 -0.00007 0.00000 -0.00011 -0.00011 2.49402 R11 2.54447 0.00013 0.00001 0.00025 0.00026 2.54472 R12 2.72103 -0.00007 0.00002 -0.00029 -0.00027 2.72076 R13 2.53210 -0.00010 0.00003 -0.00028 -0.00024 2.53186 R14 2.53173 0.00011 0.00002 0.00013 0.00015 2.53187 R15 2.19565 0.00005 0.00000 0.00001 0.00001 2.19566 R16 2.04410 -0.00007 -0.00001 -0.00009 -0.00010 2.04400 R17 2.04161 -0.00004 -0.00000 -0.00004 -0.00005 2.04157 R18 2.92383 -0.00005 -0.00001 -0.00023 -0.00024 2.92359 R19 2.05623 -0.00007 0.00002 -0.00012 -0.00010 2.05613 R20 2.06557 -0.00005 0.00001 -0.00008 -0.00007 2.06550 R21 2.95855 0.00011 -0.00007 0.00016 0.00009 2.95864 R22 2.78857 0.00015 0.00002 0.00044 0.00045 2.78902 R23 2.64215 -0.00004 0.00001 -0.00007 -0.00006 2.64209 R24 2.63606 0.00035 -0.00011 0.00071 0.00060 2.63667 R25 2.62063 -0.00002 -0.00000 0.00002 0.00002 2.62065 R26 2.04760 0.00001 -0.00001 0.00008 0.00007 2.04767 R27 2.63972 0.00019 -0.00004 0.00044 0.00041 2.64013 R28 2.60689 -0.00010 0.00005 -0.00047 -0.00042 2.60647 R29 2.05885 -0.00002 0.00000 -0.00004 -0.00004 2.05881 R30 2.58275 -0.00015 0.00004 -0.00041 -0.00038 2.58237 R31 2.61485 0.00008 0.00007 0.00001 0.00008 2.61493 R32 2.05076 -0.00004 0.00002 -0.00011 -0.00009 2.05067 R33 2.64704 -0.00010 0.00001 -0.00032 -0.00031 2.64673 R34 2.04391 -0.00002 0.00000 -0.00005 -0.00004 2.04387 R35 2.77949 0.00007 -0.00000 0.00015 0.00015 2.77964 R36 2.64722 0.00005 -0.00000 0.00007 0.00007 2.64729 R37 2.64814 0.00012 -0.00003 0.00026 0.00023 2.64837 R38 2.61826 -0.00007 0.00003 -0.00020 -0.00017 2.61809 R39 2.04998 -0.00004 -0.00000 -0.00003 -0.00003 2.04994 R40 2.64706 0.00008 -0.00003 0.00018 0.00016 2.64722 R41 2.04933 -0.00002 -0.00000 -0.00001 -0.00001 2.04933 R42 2.64802 0.00004 -0.00001 0.00008 0.00007 2.64809 R43 2.70207 -0.00009 0.00002 -0.00020 -0.00018 2.70189 R44 2.61709 -0.00010 0.00003 -0.00023 -0.00020 2.61689 R45 2.04960 -0.00001 -0.00000 0.00002 0.00002 2.04962 R46 2.04892 -0.00003 0.00001 -0.00006 -0.00005 2.04886 A1 1.55468 0.00000 0.00008 -0.00023 -0.00014 1.55454 A2 1.90316 0.00006 -0.00001 0.00000 -0.00001 1.90315 A3 1.78756 -0.00020 -0.00011 -0.00020 -0.00031 1.78725 A4 1.78581 -0.00029 -0.00012 -0.00040 -0.00052 1.78530 A5 1.91565 0.00015 0.00006 0.00016 0.00022 1.91587 A6 2.11175 -0.00016 -0.00004 -0.00046 -0.00050 2.11125 A7 2.25498 0.00002 -0.00003 0.00028 0.00026 2.25524 A8 1.95788 0.00004 0.00010 -0.00005 0.00005 1.95792 A9 2.01040 0.00030 0.00015 0.00041 0.00056 2.01096 A10 2.15142 -0.00013 -0.00007 -0.00015 -0.00022 2.15119 A11 2.12134 -0.00016 -0.00007 -0.00025 -0.00032 2.12102 A12 1.92533 0.00004 0.00003 0.00002 0.00005 1.92538 A13 2.21633 -0.00003 -0.00003 -0.00004 -0.00007 2.21626 A14 2.14152 -0.00001 0.00000 0.00001 0.00002 2.14154 A15 1.95735 -0.00010 0.00004 -0.00038 -0.00034 1.95701 A16 1.87762 0.00005 -0.00010 0.00045 0.00035 1.87797 A17 1.90977 0.00002 0.00007 -0.00002 0.00004 1.90981 A18 1.92082 0.00003 -0.00007 0.00015 0.00008 1.92091 A19 1.88371 0.00003 0.00006 -0.00013 -0.00007 1.88364 A20 1.91455 -0.00003 0.00000 -0.00007 -0.00007 1.91448 A21 1.83824 -0.00010 0.00009 -0.00073 -0.00064 1.83760 A22 1.95198 -0.00005 -0.00001 -0.00057 -0.00058 1.95141 A23 1.95816 0.00008 0.00034 -0.00038 -0.00004 1.95812 A24 1.93079 0.00013 -0.00019 0.00093 0.00074 1.93153 A25 1.94415 -0.00001 -0.00014 0.00061 0.00047 1.94462 A26 1.84280 -0.00005 -0.00010 0.00018 0.00008 1.84288 A27 2.09265 -0.00012 0.00009 -0.00032 -0.00023 2.09242 A28 2.12351 0.00018 -0.00013 0.00044 0.00031 2.12382 A29 2.06546 -0.00006 0.00004 -0.00011 -0.00008 2.06538 A30 2.07683 0.00007 -0.00002 0.00030 0.00028 2.07712 A31 2.13607 -0.00003 0.00000 -0.00009 -0.00009 2.13597 A32 2.06840 -0.00004 0.00002 -0.00024 -0.00022 2.06818 A33 2.06610 -0.00003 0.00000 -0.00002 -0.00002 2.06608 A34 2.08997 0.00006 -0.00000 0.00013 0.00013 2.09010 A35 2.12557 -0.00003 -0.00002 -0.00010 -0.00012 2.12545 A36 2.06558 -0.00005 0.00004 -0.00050 -0.00046 2.06512 A37 2.06818 0.00002 -0.00003 0.00028 0.00024 2.06843 A38 2.14753 0.00003 -0.00001 0.00022 0.00020 2.14773 A39 2.09925 0.00014 -0.00006 0.00102 0.00096 2.10021 A40 2.05549 0.00019 -0.00011 0.00075 0.00064 2.05613 A41 2.09807 -0.00012 0.00010 -0.00020 -0.00011 2.09796 A42 2.12889 -0.00007 0.00001 -0.00059 -0.00058 2.12831 A43 2.22915 0.00022 0.00029 0.00026 0.00054 2.22970 A44 2.04310 -0.00010 -0.00017 -0.00001 -0.00018 2.04292 A45 2.01087 -0.00012 -0.00012 -0.00024 -0.00036 2.01051 A46 1.96686 -0.00004 -0.00012 0.00007 -0.00005 1.96681 A47 2.18989 0.00016 0.00018 0.00016 0.00034 2.19022 A48 2.12519 -0.00011 -0.00006 -0.00026 -0.00032 2.12487 A49 1.94729 0.00000 -0.00003 0.00003 0.00000 1.94729 A50 2.10042 0.00000 0.00001 0.00008 0.00009 2.10051 A51 2.23543 -0.00000 0.00001 -0.00011 -0.00010 2.23534 A52 1.99802 0.00000 -0.00004 0.00018 0.00014 1.99816 A53 2.09647 0.00001 0.00002 -0.00012 -0.00010 2.09637 A54 2.18864 -0.00001 0.00002 -0.00006 -0.00004 2.18860 A55 2.12291 -0.00003 0.00002 -0.00006 -0.00004 2.12287 A56 2.08036 0.00002 -0.00001 0.00007 0.00006 2.08043 A57 2.07991 0.00001 -0.00001 -0.00001 -0.00002 2.07989 A58 2.10546 -0.00001 0.00001 -0.00000 0.00001 2.10548 A59 2.10748 0.00002 -0.00001 0.00005 0.00004 2.10752 A60 2.07022 -0.00001 -0.00000 -0.00005 -0.00005 2.07017 A61 2.08969 -0.00002 -0.00000 -0.00001 -0.00002 2.08968 A62 2.10034 -0.00001 0.00002 -0.00006 -0.00005 2.10029 A63 2.09315 0.00003 -0.00001 0.00008 0.00006 2.09321 A64 2.09604 0.00005 -0.00001 0.00005 0.00004 2.09608 A65 2.09241 0.00002 -0.00002 0.00001 -0.00001 2.09240 A66 2.09473 -0.00006 0.00003 -0.00006 -0.00002 2.09471 A67 2.08934 -0.00003 0.00001 -0.00004 -0.00003 2.08931 A68 2.09284 0.00003 -0.00001 0.00006 0.00004 2.09288 A69 2.10101 0.00000 0.00000 -0.00002 -0.00002 2.10099 A70 2.10592 0.00001 -0.00000 0.00002 0.00002 2.10593 A71 2.07762 0.00001 -0.00001 -0.00002 -0.00002 2.07760 A72 2.09964 -0.00002 0.00001 -0.00000 0.00001 2.09965 A73 3.14346 -0.00021 0.00203 -0.00457 -0.00254 3.14092 A74 3.14111 0.00002 0.00012 0.00074 0.00086 3.14197 D1 -0.00488 -0.00001 -0.00044 -0.00003 -0.00048 -0.00535 D2 3.08342 -0.00003 -0.00030 -0.00075 -0.00104 3.08238 D3 -0.00094 0.00001 0.00044 -0.00000 0.00044 -0.00050 D4 3.13193 0.00000 0.00015 -0.00009 0.00006 3.13198 D5 -2.88113 0.00004 0.00019 0.00415 0.00434 -2.87679 D6 -0.78290 0.00012 0.00001 0.00451 0.00452 -0.77838 D7 1.28413 0.00007 0.00011 0.00409 0.00420 1.28832 D8 0.00352 -0.00007 -0.00035 -0.00170 -0.00205 0.00147 D9 3.13671 0.00001 0.00009 0.00018 0.00026 3.13697 D10 -0.00576 0.00003 0.00013 0.00075 0.00088 -0.00488 D11 3.13593 0.00003 0.00011 0.00068 0.00080 3.13673 D12 -0.00379 -0.00005 -0.00030 -0.00129 -0.00159 -0.00539 D13 -3.10609 -0.00004 -0.00022 -0.00075 -0.00097 -3.10707 D14 0.00014 0.00008 0.00041 0.00189 0.00229 0.00243 D15 -3.13322 -0.00000 -0.00002 0.00004 0.00002 -3.13319 D16 0.00635 0.00001 0.00011 0.00034 0.00045 0.00681 D17 -3.13533 0.00001 0.00012 0.00041 0.00053 -3.13480 D18 3.10448 -0.00001 0.00003 -0.00028 -0.00026 3.10422 D19 -0.03720 -0.00001 0.00004 -0.00022 -0.00018 -0.03738 D20 1.78284 0.00000 -0.00021 0.00010 -0.00011 1.78273 D21 -0.33170 -0.00000 -0.00008 -0.00015 -0.00023 -0.33193 D22 -2.41066 -0.00001 -0.00007 -0.00031 -0.00038 -2.41104 D23 -1.31103 0.00001 -0.00012 0.00077 0.00066 -1.31037 D24 2.85762 0.00001 0.00001 0.00052 0.00053 2.85815 D25 0.77866 0.00000 0.00002 0.00036 0.00038 0.77904 D26 0.00957 0.00001 0.00032 0.00006 0.00038 0.00994 D27 -3.08098 0.00002 0.00017 0.00073 0.00090 -3.08008 D28 -0.01050 -0.00001 0.00002 -0.00006 -0.00004 -0.01054 D29 -3.14098 -0.00001 -0.00011 -0.00007 -0.00018 -3.14115 D30 1.14276 -0.00002 0.00034 0.00239 0.00273 1.14549 D31 -0.96938 0.00002 0.00040 0.00300 0.00340 -0.96598 D32 -3.01339 0.00000 0.00073 0.00181 0.00254 -3.01085 D33 -3.05094 -0.00001 0.00019 0.00281 0.00300 -3.04794 D34 1.12010 0.00003 0.00025 0.00342 0.00367 1.12377 D35 -0.92391 0.00002 0.00059 0.00223 0.00281 -0.92110 D36 -0.96208 -0.00001 0.00019 0.00274 0.00293 -0.95916 D37 -3.07423 0.00004 0.00025 0.00335 0.00360 -3.07063 D38 1.16495 0.00002 0.00059 0.00216 0.00274 1.16769 D39 -0.04619 0.00002 0.00075 -0.00317 -0.00242 -0.04861 D40 -3.12654 0.00001 0.00077 -0.00324 -0.00247 -3.12901 D41 1.99704 -0.00005 0.00074 -0.00383 -0.00310 1.99394 D42 -1.08331 -0.00005 0.00075 -0.00391 -0.00316 -1.08646 D43 -2.18065 -0.00001 0.00041 -0.00249 -0.00208 -2.18273 D44 1.02219 -0.00002 0.00042 -0.00256 -0.00214 1.02005 D45 0.09949 0.00000 0.00047 0.00022 0.00069 0.10018 D46 -3.03009 -0.00001 0.00051 -0.00048 0.00003 -3.03006 D47 -1.95646 0.00009 0.00022 0.00099 0.00121 -1.95525 D48 1.19714 0.00007 0.00026 0.00029 0.00055 1.19769 D49 2.22998 -0.00004 0.00059 -0.00058 0.00001 2.22998 D50 -0.89960 -0.00006 0.00063 -0.00128 -0.00065 -0.90025 D51 -3.10526 -0.00001 0.00004 -0.00018 -0.00014 -3.10540 D52 -0.03065 -0.00001 0.00011 -0.00077 -0.00066 -0.03131 D53 -0.02289 0.00000 0.00002 -0.00009 -0.00007 -0.02296 D54 3.05172 0.00001 0.00009 -0.00068 -0.00059 3.05112 D55 0.05740 0.00003 -0.00007 0.00105 0.00098 0.05838 D56 -3.12550 -0.00000 0.00008 -0.00027 -0.00019 -3.12569 D57 -3.02387 0.00003 -0.00006 0.00098 0.00092 -3.02294 D58 0.07641 -0.00001 0.00009 -0.00033 -0.00024 0.07617 D59 3.14003 0.00001 0.00015 0.00003 0.00018 3.14021 D60 -0.06161 -0.00000 -0.00010 0.00021 0.00010 -0.06151 D61 0.06281 0.00001 0.00009 0.00060 0.00068 0.06349 D62 -3.13883 -0.00001 -0.00017 0.00077 0.00060 -3.13823 D63 -3.10877 -0.00001 -0.00018 0.00021 0.00003 -3.10874 D64 0.09688 -0.00000 -0.00009 0.00033 0.00024 0.09712 D65 0.09368 0.00001 0.00007 0.00004 0.00012 0.09379 D66 -2.98386 0.00001 0.00016 0.00016 0.00033 -2.98353 D67 -0.04004 -0.00001 0.00004 -0.00045 -0.00041 -0.04045 D68 3.03439 -0.00002 -0.00006 -0.00057 -0.00063 3.03377 D69 3.05472 -0.00001 0.00003 -0.00072 -0.00069 3.05402 D70 -0.04458 0.00001 -0.00013 0.00061 0.00048 -0.04410 D71 0.08240 0.00002 0.00011 0.00045 0.00056 0.08296 D72 -3.11703 0.00001 0.00026 -0.00031 -0.00004 -3.11707 D73 -3.07102 0.00004 0.00007 0.00114 0.00121 -3.06981 D74 0.01274 0.00003 0.00023 0.00038 0.00061 0.01335 D75 0.00670 -0.00000 -0.00037 0.00004 -0.00033 0.00636 D76 3.13650 -0.00000 -0.00023 0.00004 -0.00019 3.13631 D77 -3.12533 0.00000 -0.00005 0.00014 0.00009 -3.12524 D78 0.00447 0.00000 0.00009 0.00014 0.00023 0.00470 D79 -3.05944 -0.00002 0.00019 -0.00151 -0.00132 -3.06075 D80 0.08170 -0.00002 0.00016 -0.00134 -0.00118 0.08052 D81 0.09456 -0.00002 0.00004 -0.00152 -0.00147 0.09309 D82 -3.04748 -0.00002 0.00001 -0.00135 -0.00134 -3.04882 D83 -3.13873 0.00000 -0.00001 0.00011 0.00010 -3.13863 D84 0.00998 -0.00000 -0.00000 -0.00001 -0.00001 0.00996 D85 0.00332 -0.00000 0.00002 -0.00006 -0.00004 0.00329 D86 -3.13116 -0.00000 0.00003 -0.00017 -0.00015 -3.13131 D87 3.13904 -0.00000 0.00001 -0.00007 -0.00006 3.13898 D88 -0.00141 -0.00000 0.00002 -0.00011 -0.00009 -0.00150 D89 -0.00300 0.00000 -0.00002 0.00009 0.00007 -0.00293 D90 3.13974 0.00000 -0.00001 0.00005 0.00004 3.13978 D91 -0.00126 0.00000 -0.00000 0.00002 0.00002 -0.00125 D92 -3.14042 -0.00000 -0.00000 -0.00005 -0.00005 -3.14046 D93 3.13337 0.00000 -0.00001 0.00013 0.00012 3.13349 D94 -0.00578 0.00000 -0.00001 0.00007 0.00006 -0.00573 D95 -0.00115 -0.00000 -0.00001 -0.00001 -0.00003 -0.00118 D96 3.14151 -0.00000 -0.00000 -0.00011 -0.00011 3.14140 D97 3.13801 0.00000 -0.00001 0.00005 0.00004 3.13805 D98 -0.00251 -0.00000 -0.00000 -0.00004 -0.00005 -0.00256 D99 0.00147 0.00000 0.00001 0.00005 0.00006 0.00153 D100 -3.14096 -0.00000 0.00001 -0.00001 0.00000 -3.14096 D101 -3.14120 0.00000 0.00000 0.00014 0.00014 -3.14105 D102 -0.00044 0.00000 -0.00000 0.00009 0.00009 -0.00035 D103 0.00062 -0.00000 0.00001 -0.00008 -0.00008 0.00055 D104 3.14106 -0.00000 -0.00001 -0.00005 -0.00005 3.14101 D105 -3.14013 -0.00000 0.00001 -0.00003 -0.00002 -3.14015 D106 0.00031 -0.00000 -0.00000 0.00001 0.00000 0.00031 Item Value Threshold Converged? Maximum Force 0.000345 0.000002 NO RMS Force 0.000079 0.000001 NO Maximum Displacement 0.016311 0.000006 NO RMS Displacement 0.003283 0.000004 NO Predicted change in Energy=-3.184446D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189328 5.350008 7.723022 2 9 0 -0.339238 7.423458 1.474041 3 9 0 2.971063 10.155310 4.815781 4 8 0 2.733238 5.924416 5.045260 5 1 0 1.785493 5.741247 4.996814 6 7 0 5.141011 6.092729 1.611895 7 7 0 4.906858 8.150637 2.520324 8 7 0 4.747301 7.194667 3.460580 9 7 0 1.887729 7.720148 8.748957 10 7 0 -0.110051 9.160641 15.939251 11 6 0 5.141835 7.439447 1.433675 12 6 0 4.885073 5.977687 2.900817 13 6 0 4.424911 7.539820 4.820674 14 6 0 2.927891 7.314886 5.139813 15 6 0 2.023770 8.098731 4.130159 16 6 0 1.203868 7.398288 3.240261 17 6 0 0.443184 8.109648 2.324559 18 6 0 0.419037 9.506503 2.315466 19 6 0 1.262658 10.181159 3.173119 20 6 0 2.062533 9.490508 4.039496 21 6 0 2.576970 7.837411 6.474752 22 6 0 2.210121 7.116190 7.597277 23 6 0 1.749919 5.498240 9.345953 24 6 0 1.637305 6.840893 9.728389 25 6 0 1.265149 7.316436 11.069645 26 6 0 1.089782 6.430730 12.140741 27 6 0 0.735681 6.900928 13.394913 28 6 0 0.552447 8.275198 13.595353 29 6 0 0.728194 9.170091 12.531421 30 6 0 1.081760 8.689564 11.281720 31 6 0 0.186765 8.764065 14.888242 32 1 0 5.325859 7.911140 0.477860 33 1 0 4.791145 5.061475 3.465519 34 1 0 1.185689 6.315711 3.197350 35 1 0 -0.306289 10.009955 1.677193 36 1 0 2.595201 8.914764 6.603466 37 1 0 1.584077 4.616504 9.949962 38 1 0 1.234458 5.363899 12.007712 39 1 0 0.602201 6.211070 14.220944 40 1 0 0.586138 10.233588 12.690083 41 1 0 1.219692 9.373306 10.451669 42 1 0 4.684000 8.586719 4.964679 43 1 0 5.011249 6.918185 5.502191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.052844 0.000000 3 F 5.670457 5.439516 0.000000 4 O 2.792166 4.943768 4.243782 0.000000 5 H 2.783588 4.444575 4.574090 0.966498 0.000000 6 N 6.827147 5.641186 5.610537 4.196867 4.779196 7 N 6.503580 5.398613 3.610421 4.006992 4.656295 8 N 5.302301 5.465488 3.709043 2.860279 3.639334 9 N 2.600206 7.613922 4.751157 4.202013 4.243240 10 N 9.344222 14.570951 11.585085 11.714798 11.619908 11 C 7.255269 5.481246 4.850444 4.597848 5.181204 12 C 5.560097 5.605298 4.978258 3.038398 3.749200 13 C 4.268106 5.823282 2.992405 2.349835 3.198815 14 C 3.328541 4.911599 2.859172 1.407209 1.949836 15 C 4.526759 3.618669 2.365789 2.463412 2.523013 16 C 5.026104 2.345494 3.634063 2.787345 2.483858 17 C 6.309360 1.344032 4.096473 4.173943 3.814716 18 C 7.046421 2.371087 3.631166 5.063463 4.820165 19 C 6.700773 3.613565 2.370160 4.877231 4.828255 20 C 5.543300 4.077101 1.367482 3.765424 3.879455 21 C 2.809914 5.803683 2.877524 2.393203 2.684147 22 C 1.770774 6.639854 4.189511 2.864746 2.972068 23 C 1.687886 8.368873 6.610745 4.432212 4.356068 24 C 2.559094 8.507665 6.074371 4.896192 4.859936 25 C 3.990092 9.729395 7.076733 6.355015 6.295336 26 C 4.679018 10.807687 8.430110 7.300901 7.210763 27 C 6.057128 11.980638 9.444015 8.640632 8.542543 28 C 6.761686 12.183873 9.298678 9.131600 9.048547 29 C 6.312579 11.245257 8.095197 8.402216 8.345368 30 C 5.004366 9.990637 6.893927 7.019035 6.977669 31 C 8.185745 13.491282 10.542406 10.556156 10.465835 32 H 8.299975 5.772654 5.422078 5.615149 6.137065 33 H 4.997902 5.988805 5.575219 2.734086 3.441060 34 H 4.735143 2.553879 4.533144 2.441883 1.981879 35 H 8.030894 2.594672 4.540143 6.105263 5.798043 36 H 3.758407 6.094746 2.208176 3.374795 3.648036 37 H 2.421491 9.133420 7.678666 5.204547 5.083236 38 H 4.389823 10.847881 8.814606 7.143967 7.042637 39 H 6.744138 12.838992 10.470225 9.424259 9.311578 40 H 7.147816 11.599687 8.227917 9.034508 8.989215 41 H 4.957080 9.318260 5.953323 6.589000 6.577798 42 H 4.930328 6.226609 2.327402 3.301488 4.061907 43 H 3.918482 6.716324 3.887479 2.526993 3.470748 6 7 8 9 10 6 N 0.000000 7 N 2.261649 0.000000 8 N 2.187901 1.350340 0.000000 9 N 8.010618 6.935152 6.034917 0.000000 10 N 15.564667 14.361653 13.534258 7.600425 0.000000 11 C 1.358460 1.319777 2.079403 8.011327 15.522775 12 C 1.319113 2.206119 1.346609 6.798602 14.320726 13 C 3.592093 2.428370 1.439764 4.679874 12.116753 14 C 4.340250 3.387700 2.478816 3.777843 11.369422 15 C 4.481393 3.302493 2.946742 4.636284 12.047219 16 C 4.456136 3.846618 3.556110 5.560306 12.887848 17 C 5.161921 4.468153 4.544574 6.596310 13.666399 18 C 5.869063 4.692640 5.038823 6.836515 13.638441 19 C 5.847589 4.222482 4.598316 6.126766 12.880214 20 C 5.187983 3.491893 3.579666 5.034259 12.100955 21 C 5.767634 4.600434 3.769441 2.379247 9.927122 22 C 6.742580 5.841055 4.853422 1.339802 8.896713 23 C 8.465730 7.974377 6.819075 2.304837 7.768156 24 C 8.872045 8.022569 7.005902 1.339809 6.856332 25 C 10.294115 9.329996 8.368876 2.436428 5.385659 26 C 11.286422 10.491930 9.450198 3.715309 4.829150 27 C 12.605540 11.713974 10.717758 4.856258 3.506454 28 C 13.016196 11.900953 11.021705 5.057530 2.591673 29 C 12.172887 10.895990 10.116110 4.213537 3.509422 30 C 10.804008 9.575170 8.765908 2.829176 4.830623 31 C 14.420193 13.252206 12.403747 6.455529 1.161892 32 H 2.151005 2.098709 3.121647 8.959256 16.436696 33 H 2.149841 3.232601 2.133648 6.588861 14.014951 34 H 4.267079 4.203857 3.677898 5.769371 13.119779 35 H 6.709844 5.598646 6.053519 7.750276 14.288671 36 H 6.273820 4.753914 4.179474 2.555534 9.722948 37 H 9.184464 8.873020 7.665832 3.341740 7.706545 38 H 11.129482 10.548126 9.420469 4.074083 5.628494 39 H 13.401601 12.617309 11.573018 5.820011 3.487097 40 H 12.673588 11.244168 10.570433 4.852215 3.491846 41 H 10.211784 8.831554 8.128088 2.465447 5.650398 42 H 4.203571 2.492932 2.050398 4.784437 11.989726 43 H 3.979023 3.228215 2.077086 4.576135 11.840123 11 12 13 14 15 11 C 0.000000 12 C 2.086906 0.000000 13 C 3.463497 2.517510 0.000000 14 C 4.318857 3.260638 1.547099 0.000000 15 C 4.174687 3.767912 2.560209 1.565646 0.000000 16 C 4.332786 3.960378 3.590662 2.566614 1.398134 17 C 4.829096 4.960615 4.733861 3.838107 2.399700 18 C 5.230210 5.721945 5.117708 4.367433 2.801804 19 C 5.058722 5.555647 4.437450 3.854401 2.414897 20 C 4.525401 4.647927 3.161685 2.587058 1.395266 21 C 5.670041 4.643158 2.497883 1.475886 2.423104 22 C 6.832967 5.523431 3.576910 2.567840 3.608465 23 C 8.824824 7.183233 5.639307 4.730691 5.834557 24 C 9.024537 7.609787 5.687259 4.790126 5.750799 25 C 10.387288 9.034702 7.005972 6.158541 7.024525 26 C 11.492516 9.999284 8.120133 7.292008 8.235532 27 C 12.758347 11.322362 9.356077 8.551247 9.430248 28 C 13.025643 11.765343 9.619343 8.835219 9.580492 29 C 12.067947 10.964471 8.705121 7.931982 8.567820 30 C 10.725250 9.594738 7.365031 6.559037 7.237492 31 C 14.399052 13.173319 10.991659 10.229651 10.934057 32 H 1.081638 3.131015 4.450800 5.276322 4.927298 33 H 3.147400 1.080350 2.848291 3.369397 4.162335 34 H 4.474866 3.726611 3.824419 2.794061 2.179832 35 H 6.029003 6.686305 6.194134 5.450968 3.885743 36 H 5.948836 5.251623 2.901148 2.193758 2.666401 37 H 9.651621 7.901888 6.551771 5.676675 6.796274 38 H 11.462363 9.830527 8.158869 7.337718 8.376047 39 H 13.624663 12.105483 10.234440 9.438971 10.363786 40 H 12.460671 11.507531 9.160795 8.426696 8.938496 41 H 10.022336 9.054314 6.733736 5.947340 6.498659 42 H 3.740834 3.332717 1.088055 2.175351 2.830438 43 H 4.103851 2.769044 1.093017 2.151527 3.493020 16 17 18 19 20 16 C 0.000000 17 C 1.386789 0.000000 18 C 2.432237 1.397094 0.000000 19 C 2.784302 2.383852 1.379284 0.000000 20 C 2.398638 2.733144 2.381935 1.366532 0.000000 21 C 3.541210 4.674533 4.974154 4.256918 2.987950 22 C 4.480593 5.648945 6.067875 5.464879 4.279834 23 C 6.417775 7.604405 8.201535 7.763443 6.647888 24 C 6.526435 7.606073 7.971266 7.366770 6.290054 25 C 7.830052 8.819372 9.063551 8.400106 7.401717 26 C 8.953644 9.979693 10.317283 9.721824 8.714280 27 C 10.177599 11.139986 11.386107 10.748149 9.797464 28 C 10.412553 11.272539 11.347677 10.618854 9.750475 29 C 9.470545 10.265759 10.226168 9.427924 8.602089 30 C 8.145390 8.998600 9.027752 8.246636 7.352091 31 C 11.771801 12.583327 12.596819 11.849464 11.033654 32 H 4.988455 5.224004 5.477123 5.378383 5.082219 33 H 4.287189 5.431198 6.340050 6.224700 5.233651 34 H 1.083579 2.128681 3.398033 3.866290 3.399617 35 H 3.397729 2.142886 1.089474 2.174557 3.385501 36 H 3.942925 4.856792 4.844873 3.891878 2.681261 37 H 7.273442 8.464659 9.140839 8.774640 7.675835 38 H 9.000438 10.095974 10.571931 10.062646 9.011497 39 H 11.061053 12.047981 12.354507 11.758072 10.795794 40 H 9.885325 10.581854 10.401407 9.541124 8.807075 41 H 7.476988 8.261338 8.176588 7.323371 6.468391 42 H 4.061688 5.018202 5.104336 4.178219 2.923164 43 H 4.454545 5.690707 6.159790 5.488489 4.177469 21 22 23 24 25 21 C 0.000000 22 C 1.383763 0.000000 23 C 3.794672 2.426400 0.000000 24 C 3.530180 2.223858 1.400591 0.000000 25 C 4.806801 3.604221 2.551853 1.470921 0.000000 26 C 6.024443 4.729491 3.019298 2.507481 1.400884 27 C 7.221909 5.986058 4.403441 3.776232 2.420714 28 C 7.415748 6.329937 5.215634 4.264688 2.793989 29 C 6.471264 5.546206 4.967255 3.756147 2.420981 30 C 5.105757 4.162190 3.791857 2.477711 1.401459 31 C 8.795372 7.743877 6.620123 5.694448 4.223769 32 H 6.597313 7.811906 9.861669 10.016144 11.359091 33 H 4.654447 5.287245 6.634706 7.234402 8.679875 34 H 3.872027 4.587983 6.228317 6.567666 7.936044 35 H 6.004140 7.053623 9.132001 8.868047 9.896596 36 H 1.085167 2.090649 4.461880 3.870871 4.926504 37 H 4.841194 3.489339 1.081568 2.236031 2.940245 38 H 6.207596 4.845037 2.714537 2.745744 2.166405 39 H 8.157707 6.875871 5.058747 4.653081 3.404705 40 H 6.952368 6.188067 5.912793 4.624605 3.405386 41 H 4.474041 3.771349 4.064467 2.666581 2.148180 42 H 2.698399 3.900398 6.110900 5.918039 7.111453 43 H 2.777870 3.503556 5.237081 5.408347 6.722232 26 27 28 29 30 26 C 0.000000 27 C 1.385431 0.000000 28 C 2.409707 1.400846 0.000000 29 C 2.790605 2.427916 1.401311 0.000000 30 C 2.416674 2.790085 2.409309 1.384800 0.000000 31 C 3.715999 2.450024 1.429781 2.452061 3.716660 32 H 12.496350 13.745564 13.963762 12.961938 11.633646 33 H 9.530710 10.882244 11.441509 10.750762 9.381661 34 H 8.944645 10.224249 10.599955 9.771472 8.426329 35 H 11.146556 12.167855 12.074326 10.935712 9.793725 36 H 6.252849 7.323735 7.312207 6.220254 4.922121 37 H 2.887085 4.219723 5.266800 5.303926 4.314594 38 H 1.084784 2.129686 3.385469 3.875264 3.407408 39 H 2.147842 1.084457 2.157420 3.409716 3.874525 40 H 3.875199 3.409659 2.157763 1.084610 2.147822 41 H 3.395379 3.874224 3.396147 2.146681 1.084211 42 H 8.310389 9.460441 9.573678 8.558289 7.272669 43 H 7.725662 8.976404 9.339254 8.533798 7.209827 31 32 33 34 35 31 C 0.000000 32 H 15.323083 0.000000 33 H 12.860329 4.163246 0.000000 34 H 11.986210 5.204039 3.826792 0.000000 35 H 13.278823 6.128990 7.325941 4.264307 0.000000 36 H 8.629065 6.781358 5.432929 4.510368 5.821190 37 H 6.598587 10.704030 7.247846 6.974509 10.054924 38 H 4.577798 12.496619 9.257999 8.861761 11.431507 39 H 2.671265 14.631320 11.599482 11.039521 13.137829 40 H 2.674116 13.304026 11.380923 10.286943 11.051252 41 H 4.595791 10.884641 8.952846 7.872432 8.928906 42 H 10.896497 4.582569 3.832272 4.529802 6.142976 43 H 10.713582 5.131164 2.764752 4.506681 7.243332 36 37 38 39 40 36 H 0.000000 37 H 5.540437 0.000000 38 H 6.608036 2.217018 0.000000 39 H 8.325141 4.663476 2.452721 0.000000 40 H 6.543893 6.328964 4.959821 4.304003 0.000000 41 H 4.112292 4.797047 4.300795 4.958676 2.480317 42 H 2.675130 7.086972 8.478810 10.391497 8.898680 43 H 3.322111 6.068435 7.681260 9.795731 9.068588 41 42 43 41 H 0.000000 42 H 6.536604 0.000000 43 H 6.700809 1.783260 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3173086 0.0584657 0.0553572 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3611194793 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.003157 -0.001681 0.001147 Rot= 1.000000 0.000028 0.000000 -0.000116 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 3440. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1766 1263. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3440. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2712 2482. Error on total polarization charges = 0.00823 SCF Done: E(RPBE1PBE) = -1753.09570698 A.U. after 9 cycles NFock= 9 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 -0.000014052 0.000014200 0.000016161 2 9 -0.000002479 -0.000028108 0.000004611 3 9 -0.000013872 -0.000051392 -0.000074362 4 8 -0.000149887 -0.000145183 0.000149605 5 1 0.000141304 0.000010745 -0.000027776 6 7 0.000131832 -0.000072515 -0.000025886 7 7 0.000158720 0.000041081 0.000033805 8 7 -0.000024853 -0.000018685 -0.000074066 9 7 -0.000000944 0.000016144 -0.000086443 10 7 -0.000031482 0.000017220 0.000037144 11 6 -0.000197765 0.000012305 0.000033124 12 6 -0.000041167 0.000012206 -0.000020504 13 6 -0.000068776 0.000016503 0.000021870 14 6 -0.000003030 0.000147342 -0.000016506 15 6 -0.000012180 -0.000039330 0.000049478 16 6 0.000023203 0.000060899 -0.000020097 17 6 -0.000006906 -0.000057807 -0.000058948 18 6 -0.000011419 0.000067489 0.000006040 19 6 0.000018016 -0.000012245 0.000045254 20 6 0.000028819 0.000088063 0.000020808 21 6 0.000030354 -0.000099096 -0.000039379 22 6 0.000002833 0.000005299 0.000008156 23 6 0.000014315 0.000020794 -0.000049482 24 6 -0.000007280 -0.000050623 0.000070783 25 6 -0.000004177 0.000022768 0.000009877 26 6 0.000008080 -0.000047381 -0.000022087 27 6 -0.000012700 -0.000014234 0.000064002 28 6 -0.000018108 -0.000008779 -0.000004068 29 6 -0.000009992 0.000056114 0.000004513 30 6 0.000019357 -0.000004564 -0.000002786 31 6 0.000064199 -0.000030649 -0.000057737 32 1 -0.000004786 -0.000008521 0.000014515 33 1 0.000008346 0.000030917 0.000005691 34 1 -0.000020575 0.000017996 -0.000000764 35 1 -0.000009215 -0.000016775 0.000008441 36 1 0.000001888 -0.000002037 -0.000000134 37 1 0.000010625 -0.000000525 -0.000014322 38 1 -0.000011069 0.000027359 0.000012873 39 1 0.000004965 0.000004700 -0.000018661 40 1 0.000006220 -0.000016100 -0.000010622 41 1 -0.000005382 0.000000363 0.000014136 42 1 0.000027910 -0.000003458 -0.000002077 43 1 -0.000018888 0.000037500 -0.000004178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197765 RMS 0.000049637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139448 RMS 0.000030191 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= -2.72D-06 DEPred=-3.18D-06 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 2.0756D-01 4.5961D-02 Trust test= 8.53D-01 RLast= 1.53D-02 DXMaxT set to 1.23D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00240 0.00768 0.00941 0.01153 0.01197 Eigenvalues --- 0.01292 0.01463 0.01568 0.01666 0.01703 Eigenvalues --- 0.01733 0.01795 0.01834 0.01981 0.02043 Eigenvalues --- 0.02078 0.02078 0.02089 0.02139 0.02147 Eigenvalues --- 0.02168 0.02181 0.02182 0.02211 0.02213 Eigenvalues --- 0.02215 0.02247 0.02276 0.02293 0.02329 Eigenvalues --- 0.02352 0.02457 0.02512 0.02525 0.03116 Eigenvalues --- 0.03594 0.04467 0.05499 0.06856 0.07307 Eigenvalues --- 0.07844 0.08346 0.09425 0.12039 0.12959 Eigenvalues --- 0.15819 0.15982 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16006 0.16025 0.16069 Eigenvalues --- 0.16175 0.17390 0.20355 0.22013 0.22088 Eigenvalues --- 0.22978 0.23126 0.23394 0.23555 0.23679 Eigenvalues --- 0.23775 0.24033 0.24595 0.24867 0.24981 Eigenvalues --- 0.24998 0.25017 0.25181 0.25652 0.25858 Eigenvalues --- 0.26513 0.28001 0.28590 0.32394 0.33938 Eigenvalues --- 0.34341 0.34548 0.34950 0.35114 0.35311 Eigenvalues --- 0.35368 0.35384 0.35440 0.35520 0.35609 Eigenvalues --- 0.35790 0.35814 0.35896 0.36121 0.37356 Eigenvalues --- 0.39862 0.40977 0.41522 0.41704 0.42458 Eigenvalues --- 0.43594 0.43949 0.44431 0.45528 0.45606 Eigenvalues --- 0.46702 0.46721 0.46905 0.47152 0.48234 Eigenvalues --- 0.48908 0.49817 0.51639 0.52251 0.52687 Eigenvalues --- 0.53755 0.54012 0.54375 0.55858 0.57161 Eigenvalues --- 0.59855 0.64231 1.26770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.80593214D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09668 0.14426 -0.07067 -0.14933 -0.02094 Iteration 1 RMS(Cart)= 0.00160591 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34628 -0.00003 0.00029 -0.00012 0.00017 3.34644 R2 3.18964 -0.00004 0.00025 -0.00020 0.00005 3.18970 R3 2.53985 0.00001 -0.00022 0.00009 -0.00013 2.53972 R4 2.58417 -0.00008 0.00016 -0.00028 -0.00012 2.58405 R5 1.82642 -0.00014 0.00022 -0.00040 -0.00018 1.82623 R6 2.65924 0.00013 0.00030 0.00027 0.00057 2.65981 R7 2.56712 0.00004 -0.00004 0.00012 0.00008 2.56720 R8 2.49276 -0.00000 -0.00007 -0.00007 -0.00015 2.49262 R9 2.55177 -0.00003 0.00014 -0.00018 -0.00004 2.55174 R10 2.49402 -0.00001 -0.00002 -0.00003 -0.00005 2.49397 R11 2.54472 -0.00001 0.00010 -0.00001 0.00009 2.54481 R12 2.72076 0.00004 -0.00018 0.00013 -0.00005 2.72071 R13 2.53186 -0.00002 -0.00004 -0.00005 -0.00009 2.53177 R14 2.53187 0.00008 -0.00015 0.00026 0.00011 2.53198 R15 2.19566 0.00005 -0.00003 0.00006 0.00003 2.19568 R16 2.04400 -0.00002 0.00005 -0.00011 -0.00006 2.04394 R17 2.04157 -0.00002 0.00006 -0.00012 -0.00006 2.04151 R18 2.92359 -0.00001 -0.00008 -0.00005 -0.00013 2.92346 R19 2.05613 0.00000 0.00004 -0.00006 -0.00002 2.05611 R20 2.06550 -0.00003 0.00006 -0.00015 -0.00009 2.06542 R21 2.95864 0.00003 -0.00060 0.00048 -0.00013 2.95851 R22 2.78902 -0.00010 0.00031 -0.00032 -0.00001 2.78901 R23 2.64209 0.00000 0.00004 -0.00004 -0.00000 2.64209 R24 2.63667 0.00003 -0.00000 0.00017 0.00017 2.63684 R25 2.62065 -0.00000 0.00005 -0.00004 0.00001 2.62066 R26 2.04767 -0.00002 0.00007 -0.00008 -0.00001 2.04766 R27 2.64013 0.00005 0.00002 0.00020 0.00022 2.64034 R28 2.60647 0.00003 -0.00015 0.00007 -0.00008 2.60639 R29 2.05881 -0.00001 0.00001 -0.00004 -0.00002 2.05878 R30 2.58237 -0.00002 -0.00011 -0.00005 -0.00016 2.58221 R31 2.61493 -0.00003 -0.00014 0.00009 -0.00005 2.61488 R32 2.05067 -0.00000 0.00001 -0.00001 -0.00000 2.05066 R33 2.64673 -0.00000 -0.00004 -0.00004 -0.00009 2.64664 R34 2.04387 -0.00001 0.00001 -0.00004 -0.00003 2.04384 R35 2.77964 0.00002 -0.00001 0.00011 0.00010 2.77974 R36 2.64729 0.00002 -0.00004 0.00010 0.00005 2.64734 R37 2.64837 0.00001 0.00005 0.00004 0.00009 2.64846 R38 2.61809 0.00002 -0.00007 0.00004 -0.00003 2.61805 R39 2.04994 -0.00003 0.00007 -0.00014 -0.00007 2.04988 R40 2.64722 0.00000 0.00002 0.00003 0.00005 2.64727 R41 2.04933 -0.00002 0.00005 -0.00008 -0.00003 2.04929 R42 2.64809 0.00002 -0.00001 0.00006 0.00005 2.64815 R43 2.70189 -0.00003 0.00000 -0.00012 -0.00012 2.70178 R44 2.61689 -0.00000 -0.00005 -0.00002 -0.00007 2.61682 R45 2.04962 -0.00002 0.00006 -0.00008 -0.00002 2.04959 R46 2.04886 -0.00001 0.00002 -0.00006 -0.00004 2.04882 A1 1.55454 0.00000 -0.00016 0.00008 -0.00007 1.55446 A2 1.90315 0.00003 -0.00041 0.00049 0.00009 1.90324 A3 1.78725 -0.00006 0.00037 -0.00061 -0.00024 1.78701 A4 1.78530 -0.00004 0.00038 -0.00062 -0.00025 1.78505 A5 1.91587 0.00002 -0.00025 0.00033 0.00008 1.91595 A6 2.11125 -0.00001 -0.00001 -0.00017 -0.00018 2.11107 A7 2.25524 -0.00001 0.00026 -0.00015 0.00011 2.25535 A8 1.95792 -0.00001 -0.00005 0.00007 0.00002 1.95794 A9 2.01096 0.00005 -0.00043 0.00074 0.00031 2.01127 A10 2.15119 -0.00003 0.00021 -0.00036 -0.00015 2.15104 A11 2.12102 -0.00003 0.00022 -0.00039 -0.00017 2.12085 A12 1.92538 0.00003 -0.00007 0.00017 0.00009 1.92548 A13 2.21626 0.00001 -0.00001 0.00004 0.00003 2.21629 A14 2.14154 -0.00003 0.00009 -0.00021 -0.00012 2.14142 A15 1.95701 0.00003 -0.00006 0.00006 -0.00000 1.95701 A16 1.87797 -0.00002 0.00008 -0.00002 0.00006 1.87804 A17 1.90981 0.00000 0.00005 0.00002 0.00007 1.90988 A18 1.92091 0.00002 -0.00009 0.00025 0.00016 1.92107 A19 1.88364 -0.00002 -0.00013 -0.00001 -0.00014 1.88350 A20 1.91448 -0.00001 0.00017 -0.00032 -0.00015 1.91433 A21 1.83760 0.00003 0.00001 -0.00003 -0.00002 1.83758 A22 1.95141 0.00007 -0.00004 0.00052 0.00048 1.95188 A23 1.95812 -0.00009 -0.00035 -0.00025 -0.00060 1.95752 A24 1.93153 -0.00005 0.00027 -0.00003 0.00024 1.93177 A25 1.94462 0.00003 0.00034 -0.00025 0.00009 1.94471 A26 1.84288 0.00002 -0.00020 0.00004 -0.00017 1.84271 A27 2.09242 0.00006 0.00041 0.00001 0.00042 2.09284 A28 2.12382 -0.00003 -0.00040 0.00012 -0.00028 2.12354 A29 2.06538 -0.00003 -0.00002 -0.00013 -0.00015 2.06523 A30 2.07712 0.00005 -0.00009 0.00027 0.00018 2.07730 A31 2.13597 -0.00001 0.00022 -0.00013 0.00009 2.13606 A32 2.06818 -0.00004 -0.00019 -0.00007 -0.00027 2.06791 A33 2.06608 -0.00002 0.00006 -0.00012 -0.00006 2.06602 A34 2.09010 0.00005 -0.00012 0.00028 0.00015 2.09026 A35 2.12545 -0.00003 0.00008 -0.00021 -0.00013 2.12532 A36 2.06512 -0.00001 -0.00005 -0.00008 -0.00013 2.06498 A37 2.06843 -0.00001 0.00006 -0.00006 -0.00000 2.06843 A38 2.14773 0.00002 -0.00001 0.00014 0.00014 2.14787 A39 2.10021 0.00001 0.00007 0.00017 0.00023 2.10044 A40 2.05613 -0.00002 -0.00020 0.00015 -0.00005 2.05608 A41 2.09796 0.00001 0.00017 -0.00007 0.00011 2.09807 A42 2.12831 0.00001 0.00004 -0.00011 -0.00007 2.12824 A43 2.22970 -0.00009 -0.00031 0.00023 -0.00008 2.22962 A44 2.04292 0.00004 0.00008 -0.00008 0.00000 2.04293 A45 2.01051 0.00004 0.00022 -0.00014 0.00008 2.01059 A46 1.96681 0.00001 0.00008 -0.00007 0.00001 1.96683 A47 2.19022 -0.00006 -0.00014 0.00009 -0.00005 2.19017 A48 2.12487 0.00005 0.00006 -0.00001 0.00005 2.12492 A49 1.94729 0.00002 -0.00000 0.00008 0.00008 1.94738 A50 2.10051 -0.00003 0.00016 -0.00020 -0.00004 2.10047 A51 2.23534 0.00000 -0.00016 0.00011 -0.00004 2.23530 A52 1.99816 -0.00003 0.00013 -0.00017 -0.00004 1.99811 A53 2.09637 0.00002 -0.00011 0.00014 0.00003 2.09640 A54 2.18860 0.00001 -0.00002 0.00004 0.00001 2.18861 A55 2.12287 -0.00001 0.00009 -0.00010 -0.00001 2.12286 A56 2.08043 0.00000 -0.00003 0.00005 0.00002 2.08045 A57 2.07989 0.00000 -0.00007 0.00006 -0.00001 2.07988 A58 2.10548 -0.00000 0.00004 -0.00003 0.00001 2.10549 A59 2.10752 0.00001 -0.00006 0.00012 0.00006 2.10758 A60 2.07017 -0.00001 0.00002 -0.00009 -0.00007 2.07009 A61 2.08968 -0.00002 0.00008 -0.00012 -0.00004 2.08964 A62 2.10029 -0.00000 0.00004 -0.00006 -0.00002 2.10027 A63 2.09321 0.00002 -0.00011 0.00018 0.00006 2.09328 A64 2.09608 0.00002 -0.00015 0.00021 0.00006 2.09613 A65 2.09240 -0.00001 0.00004 -0.00009 -0.00005 2.09235 A66 2.09471 -0.00001 0.00011 -0.00011 -0.00000 2.09470 A67 2.08931 -0.00001 0.00011 -0.00015 -0.00004 2.08927 A68 2.09288 0.00002 -0.00013 0.00019 0.00006 2.09294 A69 2.10099 -0.00000 0.00002 -0.00004 -0.00002 2.10097 A70 2.10593 0.00001 -0.00001 0.00003 0.00002 2.10595 A71 2.07760 0.00001 -0.00012 0.00013 0.00001 2.07761 A72 2.09965 -0.00001 0.00013 -0.00016 -0.00003 2.09962 A73 3.14092 0.00001 0.00073 -0.00040 0.00033 3.14125 A74 3.14197 -0.00004 -0.00000 -0.00158 -0.00158 3.14040 D1 -0.00535 -0.00000 0.00021 -0.00064 -0.00043 -0.00578 D2 3.08238 0.00001 0.00029 -0.00048 -0.00019 3.08219 D3 -0.00050 0.00000 -0.00014 0.00046 0.00032 -0.00018 D4 3.13198 0.00000 -0.00016 0.00039 0.00023 3.13222 D5 -2.87679 0.00002 0.00168 0.00105 0.00273 -2.87406 D6 -0.77838 0.00001 0.00199 0.00128 0.00327 -0.77511 D7 1.28832 0.00003 0.00146 0.00152 0.00298 1.29130 D8 0.00147 0.00008 0.00013 0.00188 0.00201 0.00348 D9 3.13697 -0.00000 -0.00014 0.00008 -0.00005 3.13692 D10 -0.00488 -0.00004 -0.00004 -0.00095 -0.00100 -0.00587 D11 3.13673 -0.00002 -0.00027 -0.00017 -0.00044 3.13628 D12 -0.00539 0.00005 0.00012 0.00124 0.00136 -0.00403 D13 -3.10707 0.00004 0.00020 0.00093 0.00112 -3.10594 D14 0.00243 -0.00009 -0.00016 -0.00197 -0.00212 0.00030 D15 -3.13319 -0.00000 0.00010 -0.00020 -0.00010 -3.13329 D16 0.00681 -0.00001 -0.00005 -0.00017 -0.00022 0.00659 D17 -3.13480 -0.00003 0.00017 -0.00091 -0.00074 -3.13554 D18 3.10422 0.00000 -0.00015 0.00018 0.00003 3.10426 D19 -0.03738 -0.00001 0.00008 -0.00056 -0.00049 -0.03787 D20 1.78273 0.00002 -0.00004 0.00034 0.00030 1.78304 D21 -0.33193 -0.00001 0.00007 0.00000 0.00007 -0.33187 D22 -2.41104 0.00001 -0.00021 0.00038 0.00017 -2.41087 D23 -1.31037 0.00000 0.00007 -0.00005 0.00002 -1.31035 D24 2.85815 -0.00002 0.00017 -0.00039 -0.00022 2.85793 D25 0.77904 -0.00000 -0.00011 -0.00001 -0.00012 0.77893 D26 0.00994 0.00001 -0.00023 0.00064 0.00041 0.01035 D27 -3.08008 -0.00000 -0.00030 0.00048 0.00019 -3.07990 D28 -0.01054 -0.00001 0.00013 -0.00030 -0.00017 -0.01070 D29 -3.14115 -0.00000 0.00009 -0.00033 -0.00024 -3.14139 D30 1.14549 0.00005 -0.00030 0.00008 -0.00022 1.14527 D31 -0.96598 -0.00002 -0.00040 -0.00051 -0.00091 -0.96689 D32 -3.01085 -0.00004 -0.00053 -0.00038 -0.00091 -3.01176 D33 -3.04794 0.00005 -0.00030 0.00027 -0.00003 -3.04797 D34 1.12377 -0.00002 -0.00040 -0.00032 -0.00072 1.12305 D35 -0.92110 -0.00003 -0.00053 -0.00020 -0.00072 -0.92182 D36 -0.95916 0.00004 -0.00023 0.00002 -0.00021 -0.95936 D37 -3.07063 -0.00003 -0.00033 -0.00057 -0.00090 -3.07152 D38 1.16769 -0.00004 -0.00046 -0.00044 -0.00090 1.16679 D39 -0.04861 -0.00002 -0.00089 0.00047 -0.00042 -0.04903 D40 -3.12901 -0.00001 -0.00064 0.00041 -0.00022 -3.12923 D41 1.99394 0.00002 -0.00073 0.00073 0.00000 1.99395 D42 -1.08646 0.00003 -0.00048 0.00068 0.00020 -1.08626 D43 -2.18273 0.00004 -0.00030 0.00044 0.00014 -2.18258 D44 1.02005 0.00005 -0.00005 0.00039 0.00034 1.02040 D45 0.10018 -0.00003 -0.00060 -0.00044 -0.00104 0.09914 D46 -3.03006 -0.00003 -0.00029 -0.00057 -0.00086 -3.03091 D47 -1.95525 -0.00002 -0.00061 -0.00007 -0.00068 -1.95593 D48 1.19769 -0.00002 -0.00030 -0.00020 -0.00049 1.19720 D49 2.22998 0.00001 -0.00099 0.00008 -0.00091 2.22907 D50 -0.90025 0.00002 -0.00068 -0.00005 -0.00073 -0.90098 D51 -3.10540 -0.00001 0.00027 -0.00053 -0.00026 -3.10565 D52 -0.03131 0.00001 -0.00085 0.00062 -0.00023 -0.03155 D53 -0.02296 -0.00001 0.00002 -0.00047 -0.00045 -0.02341 D54 3.05112 -0.00000 -0.00111 0.00067 -0.00043 3.05069 D55 0.05838 0.00004 -0.00078 0.00169 0.00092 0.05929 D56 -3.12569 0.00002 -0.00043 0.00091 0.00048 -3.12521 D57 -3.02294 0.00004 -0.00055 0.00164 0.00109 -3.02185 D58 0.07617 0.00002 -0.00020 0.00086 0.00066 0.07683 D59 3.14021 0.00001 -0.00014 0.00054 0.00040 3.14061 D60 -0.06151 -0.00000 0.00027 -0.00044 -0.00016 -0.06167 D61 0.06349 -0.00000 0.00092 -0.00056 0.00037 0.06386 D62 -3.13823 -0.00002 0.00134 -0.00153 -0.00020 -3.13843 D63 -3.10874 0.00000 0.00005 -0.00003 0.00001 -3.10873 D64 0.09712 -0.00000 0.00014 -0.00012 0.00002 0.09714 D65 0.09379 0.00002 -0.00038 0.00097 0.00059 0.09438 D66 -2.98353 0.00001 -0.00029 0.00089 0.00060 -2.98294 D67 -0.04045 -0.00001 0.00020 -0.00060 -0.00040 -0.04084 D68 3.03377 -0.00001 0.00011 -0.00052 -0.00041 3.03335 D69 3.05402 -0.00003 0.00043 -0.00111 -0.00068 3.05335 D70 -0.04410 -0.00001 0.00008 -0.00031 -0.00023 -0.04433 D71 0.08296 -0.00001 -0.00020 0.00006 -0.00014 0.08282 D72 -3.11707 -0.00000 -0.00012 0.00023 0.00012 -3.11696 D73 -3.06981 -0.00002 -0.00051 0.00018 -0.00032 -3.07013 D74 0.01335 -0.00001 -0.00042 0.00036 -0.00007 0.01328 D75 0.00636 0.00000 0.00004 -0.00020 -0.00017 0.00620 D76 3.13631 0.00000 0.00008 -0.00017 -0.00009 3.13622 D77 -3.12524 -0.00000 0.00006 -0.00013 -0.00007 -3.12532 D78 0.00470 -0.00000 0.00010 -0.00010 0.00001 0.00471 D79 -3.06075 -0.00002 -0.00070 -0.00099 -0.00169 -3.06244 D80 0.08052 -0.00002 -0.00063 -0.00103 -0.00166 0.07886 D81 0.09309 -0.00001 -0.00075 -0.00102 -0.00177 0.09133 D82 -3.04882 -0.00001 -0.00068 -0.00106 -0.00174 -3.05056 D83 -3.13863 -0.00000 0.00006 -0.00006 -0.00000 -3.13863 D84 0.00996 -0.00000 0.00005 -0.00020 -0.00014 0.00982 D85 0.00329 -0.00000 -0.00001 -0.00002 -0.00003 0.00326 D86 -3.13131 -0.00000 -0.00002 -0.00015 -0.00017 -3.13148 D87 3.13898 0.00000 -0.00006 0.00007 0.00001 3.13898 D88 -0.00150 0.00000 -0.00010 0.00012 0.00002 -0.00148 D89 -0.00293 0.00000 0.00000 0.00003 0.00003 -0.00290 D90 3.13978 0.00000 -0.00003 0.00008 0.00005 3.13983 D91 -0.00125 -0.00000 0.00001 -0.00002 -0.00001 -0.00126 D92 -3.14046 -0.00000 0.00001 -0.00004 -0.00003 -3.14050 D93 3.13349 0.00000 0.00002 0.00011 0.00013 3.13362 D94 -0.00573 0.00000 0.00001 0.00009 0.00011 -0.00562 D95 -0.00118 0.00000 -0.00001 0.00005 0.00004 -0.00114 D96 3.14140 0.00000 -0.00004 0.00009 0.00005 3.14145 D97 3.13805 0.00000 -0.00001 0.00007 0.00006 3.13811 D98 -0.00256 0.00000 -0.00003 0.00010 0.00008 -0.00248 D99 0.00153 -0.00000 0.00001 -0.00004 -0.00003 0.00150 D100 -3.14096 0.00000 0.00001 -0.00000 0.00000 -3.14095 D101 -3.14105 -0.00000 0.00003 -0.00008 -0.00004 -3.14110 D102 -0.00035 -0.00000 0.00003 -0.00004 -0.00001 -0.00036 D103 0.00055 0.00000 -0.00000 0.00000 -0.00000 0.00054 D104 3.14101 -0.00000 0.00003 -0.00005 -0.00002 3.14099 D105 -3.14015 -0.00000 -0.00000 -0.00004 -0.00004 -3.14019 D106 0.00031 -0.00000 0.00003 -0.00009 -0.00005 0.00026 Item Value Threshold Converged? Maximum Force 0.000139 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.007115 0.000006 NO RMS Displacement 0.001606 0.000004 NO Predicted change in Energy=-9.002307D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189163 5.350501 7.722302 2 9 0 -0.340552 7.422844 1.475423 3 9 0 2.971467 10.155531 4.814597 4 8 0 2.734693 5.924644 5.046228 5 1 0 1.787268 5.740956 4.995478 6 7 0 5.142362 6.091302 1.612947 7 7 0 4.907184 8.150121 2.519628 8 7 0 4.747943 7.194822 3.460592 9 7 0 1.887698 7.720562 8.748585 10 7 0 -0.111199 9.160096 15.938783 11 6 0 5.141027 7.437893 1.433447 12 6 0 4.886481 5.977384 2.901901 13 6 0 4.425365 7.541138 4.820319 14 6 0 2.928556 7.315603 5.139691 15 6 0 2.023680 8.098760 4.130284 16 6 0 1.203692 7.398234 3.240532 17 6 0 0.442162 8.109332 2.325321 18 6 0 0.417164 9.506291 2.316769 19 6 0 1.261253 10.180953 3.173886 20 6 0 2.062053 9.490633 4.039540 21 6 0 2.577478 7.838103 6.474590 22 6 0 2.210351 7.116792 7.596935 23 6 0 1.749917 5.498605 9.345319 24 6 0 1.637239 6.841149 9.727947 25 6 0 1.265079 7.316502 11.069329 26 6 0 1.087749 6.430415 12.139823 27 6 0 0.733702 6.900394 13.394073 28 6 0 0.552507 8.274864 13.595200 29 6 0 0.730183 9.170161 12.531892 30 6 0 1.083666 8.689827 11.282136 31 6 0 0.186957 8.763482 14.888152 32 1 0 5.324442 7.908818 0.477173 33 1 0 4.793553 5.061724 3.467606 34 1 0 1.185913 6.315671 3.197218 35 1 0 -0.309086 10.009536 1.679405 36 1 0 2.595665 8.915452 6.603320 37 1 0 1.584130 4.616806 9.949222 38 1 0 1.230693 5.363452 12.006272 39 1 0 0.598681 6.210232 14.219576 40 1 0 0.589713 10.233777 12.691080 41 1 0 1.223061 9.373849 10.452586 42 1 0 4.684007 8.588264 4.963400 43 1 0 5.011942 6.920523 5.502487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.051068 0.000000 3 F 5.670544 5.439405 0.000000 4 O 2.790809 4.944935 4.243834 0.000000 5 H 2.783800 4.443777 4.574224 0.966401 0.000000 6 N 6.826008 5.643958 5.610820 4.196673 4.777124 7 N 6.503332 5.399817 3.610478 4.007015 4.654867 8 N 5.301985 5.466778 3.708773 2.860205 3.638021 9 N 2.600255 7.612662 4.751831 4.201211 4.244377 10 N 9.344263 14.569126 11.586253 11.713881 11.621128 11 C 7.253992 5.481760 4.850229 4.597015 5.178355 12 C 5.559206 5.607679 4.978212 3.038274 3.747544 13 C 4.268606 5.823769 2.991472 2.349992 3.198577 14 C 3.328395 4.911764 2.858797 1.407511 1.950090 15 C 4.525804 3.618665 2.365776 2.463995 2.522636 16 C 5.024999 2.345401 3.633923 2.788542 2.483338 17 C 6.307976 1.343962 4.096439 4.175152 3.814218 18 C 7.044882 2.371233 3.631132 5.064492 4.819795 19 C 6.699431 3.613547 2.370107 4.877792 4.827884 20 C 5.542525 4.077126 1.367420 3.765918 3.879356 21 C 2.809935 5.803362 2.877721 2.392961 2.685187 22 C 1.770862 6.638801 4.189825 2.863959 2.973130 23 C 1.687915 8.367079 6.611096 4.430968 4.356747 24 C 2.559153 8.506126 6.075057 4.895190 4.860987 25 C 3.990198 9.727918 7.077678 6.354115 6.296562 26 C 4.679084 10.805295 8.431123 7.299817 7.211543 27 C 6.057188 11.978364 9.445154 8.639593 8.543459 28 C 6.761765 12.182466 9.299853 9.130739 9.049892 29 C 6.312731 11.244781 8.096354 8.401583 8.347119 30 C 5.004562 9.990259 6.895009 7.018453 6.979467 31 C 8.185760 13.489880 10.543615 10.555256 10.467170 32 H 8.298605 5.772766 5.421942 5.614268 6.134029 33 H 4.996867 5.991887 5.575056 2.734151 3.439985 34 H 4.734390 2.553528 4.533061 2.443452 1.981329 35 H 8.028976 2.594913 4.540129 6.106261 5.797570 36 H 3.758490 6.094635 2.208745 3.374730 3.649122 37 H 2.421476 9.131458 7.678969 5.203229 5.083754 38 H 4.389902 10.844754 8.815584 7.142771 7.042977 39 H 6.744134 12.836122 10.471349 9.423080 9.312193 40 H 7.147963 11.599901 8.229086 9.034010 8.991210 41 H 4.957331 9.318839 5.954399 6.588684 6.579990 42 H 4.931419 6.226587 2.326212 3.301751 4.061932 43 H 3.919264 6.717050 3.886131 2.527016 3.470873 6 7 8 9 10 6 N 0.000000 7 N 2.261884 0.000000 8 N 2.187947 1.350321 0.000000 9 N 8.010284 6.935540 6.034921 0.000000 10 N 15.564286 14.362379 13.534357 7.600447 0.000000 11 C 1.358502 1.319751 2.079162 8.010948 15.522778 12 C 1.319036 2.206207 1.346656 6.798167 14.320152 13 C 3.592123 2.428207 1.439739 4.680087 12.117000 14 C 4.340250 3.387641 2.478736 3.777763 11.369374 15 C 4.482527 3.303247 2.947405 4.635756 12.046776 16 C 4.457604 3.847193 3.556897 5.559713 12.887151 17 C 5.164476 4.469434 4.545868 6.595380 13.665162 18 C 5.872395 4.694745 5.040523 6.835171 13.636652 19 C 5.850195 4.224351 4.599585 6.125621 12.878990 20 C 5.189615 3.493118 3.580493 5.033752 12.100590 21 C 5.767627 4.600719 3.769472 2.379215 9.927114 22 C 6.742138 5.841209 4.853328 1.339754 8.896692 23 C 8.464605 7.974266 6.818748 2.304814 7.768143 24 C 8.871380 8.022831 7.005805 1.339869 6.856314 25 C 10.293571 9.330446 8.368873 2.436549 5.385589 26 C 11.285832 10.492551 9.450418 3.715494 4.829154 27 C 12.604993 11.714663 10.717969 4.856433 3.506517 28 C 13.015725 11.901557 11.021726 5.057634 2.591626 29 C 12.172512 10.896478 10.115969 4.213619 3.509264 30 C 10.803636 9.575600 8.765758 2.829280 4.830447 31 C 14.419697 13.252816 12.403726 6.455578 1.161906 32 H 2.150930 2.098560 3.121366 8.958957 16.436949 33 H 2.149757 3.232610 2.133597 6.588031 14.013690 34 H 4.267757 4.203831 3.678360 5.769220 13.119479 35 H 6.713812 5.601149 6.055476 7.748456 14.286027 36 H 6.274178 4.754512 4.179666 2.555610 9.723057 37 H 9.183063 8.872760 7.665390 3.341704 7.706521 38 H 11.128887 10.548864 9.420914 4.074328 5.628483 39 H 13.400981 12.618048 11.573311 5.820172 3.487306 40 H 12.673269 11.244581 10.570148 4.852245 3.491654 41 H 10.211525 8.831879 8.127788 2.465506 5.650160 42 H 4.203623 2.492749 2.050415 4.785382 11.990831 43 H 3.979088 3.228054 2.077083 4.575818 11.839702 11 12 13 14 15 11 C 0.000000 12 C 2.086681 0.000000 13 C 3.463197 2.517594 0.000000 14 C 4.318127 3.260675 1.547030 0.000000 15 C 4.174628 3.768923 2.560309 1.565579 0.000000 16 C 4.332406 3.961871 3.591007 2.566863 1.398133 17 C 4.829659 4.962824 4.734318 3.838338 2.399834 18 C 5.231961 5.724540 5.118132 4.367504 2.801941 19 C 5.060252 5.557539 4.437451 3.854156 2.414854 20 C 4.526096 4.649143 3.161549 2.586873 1.395356 21 C 5.669663 4.643046 2.497897 1.475879 2.422892 22 C 6.832316 5.522976 3.577143 2.567760 3.607877 23 C 8.823728 7.182262 5.639644 4.730537 5.833724 24 C 9.023933 7.609111 5.687569 4.790063 5.750197 25 C 10.386911 9.034084 7.006282 6.158552 7.024084 26 C 11.492196 9.998740 8.120870 7.292050 8.234808 27 C 12.758134 11.321802 9.356719 8.551293 9.429630 28 C 13.025485 11.764709 9.619559 8.835238 9.580188 29 C 12.067799 10.963820 8.704966 7.932015 8.567850 30 C 10.725026 9.594117 7.364884 6.559096 7.237540 31 C 14.398926 13.172626 10.991792 10.229624 10.933761 32 H 1.081606 3.130743 4.450443 5.275532 4.927101 33 H 3.147176 1.080320 2.848313 3.369577 4.163523 34 H 4.473611 3.727714 3.824955 2.794614 2.179879 35 H 6.031383 6.689294 6.194624 5.450979 3.885829 36 H 5.948919 5.251722 2.900971 2.193751 2.666470 37 H 9.650309 7.900723 6.552097 5.676494 6.795384 38 H 11.462053 9.830121 8.160035 7.337818 8.375078 39 H 13.624432 12.104925 10.235275 9.438988 10.362962 40 H 12.460567 11.506829 9.160317 8.426708 8.938780 41 H 10.022138 9.053699 6.733202 5.947432 6.499104 42 H 3.740694 3.332787 1.088045 2.175397 2.830378 43 H 4.103830 2.769169 1.092972 2.151327 3.492978 16 17 18 19 20 16 C 0.000000 17 C 1.386795 0.000000 18 C 2.432257 1.397209 0.000000 19 C 2.784113 2.383818 1.379241 0.000000 20 C 2.398610 2.733237 2.381983 1.366448 0.000000 21 C 3.541173 4.674353 4.973659 4.256294 2.987639 22 C 4.480046 5.648144 6.066743 5.463811 4.279272 23 C 6.416803 7.603058 8.199896 7.762072 6.647180 24 C 6.525707 7.604957 7.969763 7.365554 6.289532 25 C 7.829464 8.818358 9.062088 8.398995 7.401348 26 C 8.952513 9.977976 10.315187 9.720323 8.713713 27 C 10.176597 11.138393 11.384092 10.746749 9.796997 28 C 10.412092 11.271634 11.346265 10.617876 9.750254 29 C 9.470654 10.265593 10.225443 9.427407 8.602129 30 C 8.145551 8.998502 9.027106 8.246133 7.352124 31 C 11.771350 12.582438 12.595413 11.848518 11.033454 32 H 4.987729 5.224224 5.478815 5.379996 5.082891 33 H 4.289282 5.433906 6.342822 6.226549 5.234829 34 H 1.083575 2.128518 3.397974 3.866087 3.399634 35 H 3.397722 2.142978 1.089462 2.174586 3.385528 36 H 3.943080 4.856817 4.844530 3.891422 2.681145 37 H 7.272385 8.463196 9.139103 8.773207 7.675086 38 H 8.998848 10.093684 10.569362 10.060830 9.010750 39 H 11.059692 12.045928 12.352075 11.756398 10.795167 40 H 9.885855 10.582249 10.401218 9.541003 8.807337 41 H 7.477777 8.262036 8.176706 7.323411 6.468748 42 H 4.061655 5.018176 5.104252 4.177830 2.922744 43 H 4.455044 5.691269 6.160112 5.488211 4.177023 21 22 23 24 25 21 C 0.000000 22 C 1.383737 0.000000 23 C 3.794626 2.426392 0.000000 24 C 3.530198 2.223882 1.400544 0.000000 25 C 4.806879 3.604295 2.551868 1.470976 0.000000 26 C 6.024595 4.729607 3.019270 2.507546 1.400912 27 C 7.222053 5.986162 4.403421 3.776290 2.420732 28 C 7.415817 6.329989 5.215639 4.264719 2.793965 29 C 6.471304 5.546262 4.967336 3.756215 2.421003 30 C 5.105820 4.162279 3.791972 2.477813 1.401506 31 C 8.795393 7.743872 6.620065 5.694418 4.223684 32 H 6.596956 7.811266 9.860546 10.015598 11.358831 33 H 4.654162 5.286549 6.633407 7.233294 8.678730 34 H 3.872392 4.587894 6.227747 6.567362 7.935872 35 H 6.003430 7.052140 9.129853 8.865996 9.894498 36 H 1.085165 2.090674 4.461916 3.870997 4.926697 37 H 4.841132 3.489318 1.081552 2.235952 2.940202 38 H 6.207837 4.845224 2.714504 2.745839 2.166437 39 H 8.157843 6.875952 5.058670 4.653105 3.404699 40 H 6.952352 6.188083 5.912871 4.624651 3.405391 41 H 4.474082 3.771444 4.064620 2.666687 2.148212 42 H 2.698871 3.901245 6.111963 5.919132 7.112582 43 H 2.777329 3.503448 5.237367 5.408275 6.722017 26 27 28 29 30 26 C 0.000000 27 C 1.385414 0.000000 28 C 2.409688 1.400875 0.000000 29 C 2.790659 2.428005 1.401338 0.000000 30 C 2.416731 2.790130 2.409271 1.384760 0.000000 31 C 3.715903 2.449958 1.429720 2.452029 3.716566 32 H 12.496105 13.745476 13.963809 12.962038 11.633631 33 H 9.529620 10.881078 11.440231 10.749488 9.380473 34 H 8.943880 10.223612 10.599890 9.771997 8.426919 35 H 11.143680 12.165016 12.072183 10.934400 9.792540 36 H 6.253167 7.324049 7.312403 6.220359 4.922232 37 H 2.886919 4.219597 5.266762 5.304003 4.314698 38 H 1.084749 2.129597 3.385402 3.875283 3.407457 39 H 2.147799 1.084440 2.157471 3.409802 3.874552 40 H 3.875240 3.409746 2.157813 1.084598 2.147765 41 H 3.395421 3.874248 3.396091 2.146609 1.084191 42 H 8.312066 9.462033 9.574731 8.558820 7.273183 43 H 7.726171 8.976685 9.338779 8.532693 7.208754 31 32 33 34 35 31 C 0.000000 32 H 15.323202 0.000000 33 H 12.858950 4.162988 0.000000 34 H 11.986143 5.202325 3.828911 0.000000 35 H 13.276660 6.131478 7.329081 4.264202 0.000000 36 H 8.629219 6.781534 5.432737 4.510853 5.820612 37 H 6.598487 10.702663 7.246358 6.973828 10.052645 38 H 4.577643 12.496311 9.257097 8.860483 11.428088 39 H 2.671253 14.631188 11.598314 11.038493 13.134483 40 H 2.674155 13.304233 11.379581 10.287877 11.050570 41 H 4.595684 10.884691 8.951691 7.873639 8.928621 42 H 10.897471 4.582361 3.832216 4.529983 6.142932 43 H 10.712968 5.131098 2.764700 4.507617 7.243707 36 37 38 39 40 36 H 0.000000 37 H 5.540454 0.000000 38 H 6.608461 2.216721 0.000000 39 H 8.325475 4.663265 2.452589 0.000000 40 H 6.543902 6.329060 4.959827 4.304102 0.000000 41 H 4.112301 4.797208 4.300848 4.958683 2.480214 42 H 2.675362 7.088028 8.480970 10.393350 8.898764 43 H 3.321140 6.068810 7.682548 9.796378 9.066953 41 42 43 41 H 0.000000 42 H 6.536548 0.000000 43 H 6.699097 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3172134 0.0584714 0.0553622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3605090740 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000605 -0.000476 0.000257 Rot= 1.000000 0.000010 -0.000000 -0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3245 1790. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2505 1722. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570765 A.U. after 9 cycles NFock= 9 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 0.000012259 0.000051184 0.000051468 2 9 -0.000012872 -0.000033307 -0.000037236 3 9 -0.000019550 -0.000017346 -0.000033955 4 8 -0.000049019 0.000041658 0.000044847 5 1 0.000048434 0.000009426 -0.000021099 6 7 -0.000092554 0.000032723 -0.000080775 7 7 -0.000108454 -0.000070869 -0.000049084 8 7 0.000052502 -0.000030684 0.000003700 9 7 0.000013530 0.000011730 -0.000015061 10 7 0.000032136 0.000000026 0.000028791 11 6 0.000158019 0.000061016 -0.000058200 12 6 -0.000001304 0.000026926 0.000118811 13 6 -0.000043180 -0.000022329 0.000046383 14 6 -0.000032768 -0.000023155 0.000036379 15 6 0.000023965 -0.000002936 0.000024411 16 6 0.000018356 0.000026485 -0.000003677 17 6 -0.000000595 0.000034363 0.000015275 18 6 -0.000000150 -0.000040804 -0.000005578 19 6 -0.000009084 0.000058795 0.000023978 20 6 0.000043980 -0.000016762 0.000000237 21 6 0.000015399 -0.000052714 -0.000065673 22 6 -0.000026153 -0.000048458 -0.000002997 23 6 -0.000001473 -0.000004224 -0.000076220 24 6 -0.000010000 0.000008493 0.000070557 25 6 -0.000000318 0.000031480 -0.000002978 26 6 0.000005950 -0.000018906 -0.000048103 27 6 -0.000007334 0.000031522 0.000049157 28 6 0.000039637 -0.000036753 -0.000013761 29 6 -0.000010466 0.000030211 0.000040084 30 6 0.000023954 -0.000057861 -0.000032590 31 6 -0.000063855 0.000012615 -0.000029067 32 1 -0.000001336 -0.000000103 -0.000014847 33 1 0.000001928 0.000009978 0.000016378 34 1 -0.000020057 -0.000001852 0.000017060 35 1 -0.000011639 -0.000008316 0.000004599 36 1 0.000003039 0.000002842 0.000009924 37 1 0.000008047 -0.000011868 -0.000008339 38 1 -0.000006503 0.000006684 0.000002737 39 1 0.000003834 0.000003606 -0.000005449 40 1 0.000004579 -0.000009562 -0.000001990 41 1 -0.000002031 0.000005478 0.000000207 42 1 0.000015184 0.000000523 -0.000008162 43 1 0.000005963 0.000011043 0.000009856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158019 RMS 0.000036679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115493 RMS 0.000022095 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= -6.65D-07 DEPred=-9.00D-07 R= 7.38D-01 Trust test= 7.38D-01 RLast= 8.51D-03 DXMaxT set to 1.23D-01 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00240 0.00508 0.00924 0.01153 0.01199 Eigenvalues --- 0.01303 0.01465 0.01569 0.01688 0.01724 Eigenvalues --- 0.01795 0.01805 0.01865 0.01983 0.02047 Eigenvalues --- 0.02065 0.02078 0.02080 0.02139 0.02147 Eigenvalues --- 0.02172 0.02181 0.02182 0.02212 0.02213 Eigenvalues --- 0.02215 0.02243 0.02287 0.02299 0.02332 Eigenvalues --- 0.02354 0.02473 0.02512 0.02526 0.03244 Eigenvalues --- 0.04429 0.04740 0.05489 0.06877 0.07475 Eigenvalues --- 0.07876 0.08381 0.09422 0.12012 0.12984 Eigenvalues --- 0.15843 0.15963 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16021 0.16051 Eigenvalues --- 0.16271 0.17379 0.20192 0.22039 0.22166 Eigenvalues --- 0.22965 0.23232 0.23524 0.23615 0.23673 Eigenvalues --- 0.23769 0.23995 0.24732 0.24930 0.24960 Eigenvalues --- 0.24998 0.25045 0.25375 0.25657 0.25874 Eigenvalues --- 0.27534 0.27952 0.28969 0.32636 0.34313 Eigenvalues --- 0.34413 0.34699 0.34948 0.35103 0.35293 Eigenvalues --- 0.35364 0.35376 0.35439 0.35519 0.35633 Eigenvalues --- 0.35796 0.35827 0.35868 0.36291 0.37602 Eigenvalues --- 0.40191 0.41066 0.41695 0.42381 0.42525 Eigenvalues --- 0.43734 0.43885 0.44430 0.45519 0.45898 Eigenvalues --- 0.46679 0.46710 0.46872 0.47032 0.48514 Eigenvalues --- 0.48936 0.49644 0.51554 0.52290 0.53099 Eigenvalues --- 0.53387 0.54054 0.54465 0.55972 0.57352 Eigenvalues --- 0.60119 0.67225 1.26718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-9.07132128D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20279 0.00138 -0.08658 -0.03147 -0.06963 RFO-DIIS coefs: -0.01650 Iteration 1 RMS(Cart)= 0.00192580 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34644 -0.00005 0.00028 -0.00031 -0.00003 3.34641 R2 3.18970 -0.00006 0.00020 -0.00030 -0.00010 3.18960 R3 2.53972 0.00005 -0.00020 0.00019 -0.00001 2.53971 R4 2.58405 -0.00004 0.00003 -0.00004 -0.00001 2.58404 R5 1.82623 -0.00005 0.00008 -0.00020 -0.00012 1.82611 R6 2.65981 -0.00005 0.00040 -0.00021 0.00019 2.66000 R7 2.56720 0.00000 0.00001 0.00003 0.00004 2.56724 R8 2.49262 0.00012 -0.00013 0.00017 0.00004 2.49265 R9 2.55174 0.00005 0.00006 -0.00002 0.00003 2.55177 R10 2.49397 0.00001 -0.00004 0.00002 -0.00001 2.49395 R11 2.54481 -0.00007 0.00011 -0.00014 -0.00003 2.54478 R12 2.72071 0.00005 -0.00014 0.00019 0.00004 2.72076 R13 2.53177 0.00001 -0.00007 0.00006 -0.00001 2.53176 R14 2.53198 0.00003 -0.00003 0.00007 0.00003 2.53202 R15 2.19568 0.00002 -0.00001 0.00003 0.00002 2.19570 R16 2.04394 0.00001 0.00000 -0.00000 -0.00000 2.04393 R17 2.04151 0.00000 0.00001 -0.00003 -0.00002 2.04149 R18 2.92346 -0.00000 -0.00011 0.00005 -0.00005 2.92341 R19 2.05611 0.00000 0.00001 -0.00002 -0.00001 2.05609 R20 2.06542 0.00000 0.00001 -0.00004 -0.00003 2.06539 R21 2.95851 -0.00001 -0.00035 0.00014 -0.00021 2.95831 R22 2.78901 -0.00007 0.00023 -0.00029 -0.00006 2.78895 R23 2.64209 -0.00001 0.00001 -0.00002 -0.00001 2.64208 R24 2.63684 -0.00000 0.00011 -0.00003 0.00007 2.63691 R25 2.62066 -0.00001 0.00003 -0.00004 -0.00000 2.62066 R26 2.04766 0.00000 0.00005 -0.00004 0.00001 2.04767 R27 2.64034 -0.00002 0.00011 -0.00005 0.00005 2.64040 R28 2.60639 0.00004 -0.00015 0.00021 0.00005 2.60644 R29 2.05878 0.00000 -0.00000 -0.00000 -0.00000 2.05878 R30 2.58221 0.00003 -0.00014 0.00012 -0.00002 2.58219 R31 2.61488 0.00000 -0.00006 0.00001 -0.00005 2.61483 R32 2.05066 0.00000 -0.00001 0.00002 0.00001 2.05068 R33 2.64664 0.00002 -0.00009 0.00011 0.00003 2.64667 R34 2.04384 0.00000 -0.00000 -0.00000 -0.00000 2.04383 R35 2.77974 -0.00002 0.00004 -0.00002 0.00002 2.77976 R36 2.64734 -0.00001 -0.00000 0.00001 0.00001 2.64735 R37 2.64846 -0.00004 0.00008 -0.00008 -0.00000 2.64846 R38 2.61805 0.00004 -0.00007 0.00010 0.00003 2.61808 R39 2.04988 -0.00001 0.00002 -0.00006 -0.00004 2.04984 R40 2.64727 -0.00002 0.00004 -0.00005 -0.00000 2.64726 R41 2.04929 -0.00001 0.00002 -0.00004 -0.00002 2.04927 R42 2.64815 -0.00001 0.00002 0.00000 0.00002 2.64816 R43 2.70178 0.00001 -0.00005 0.00001 -0.00003 2.70175 R44 2.61682 0.00003 -0.00007 0.00007 0.00000 2.61682 R45 2.04959 -0.00001 0.00003 -0.00005 -0.00002 2.04957 R46 2.04882 0.00000 -0.00000 -0.00001 -0.00001 2.04881 A1 1.55446 0.00001 -0.00011 0.00009 -0.00002 1.55445 A2 1.90324 0.00000 -0.00020 0.00024 0.00003 1.90327 A3 1.78701 0.00003 0.00009 -0.00008 0.00001 1.78702 A4 1.78505 0.00008 0.00006 0.00001 0.00007 1.78512 A5 1.91595 -0.00003 -0.00008 0.00003 -0.00005 1.91590 A6 2.11107 0.00005 -0.00012 0.00015 0.00002 2.11109 A7 2.25535 -0.00002 0.00020 -0.00018 0.00002 2.25537 A8 1.95794 -0.00001 -0.00000 0.00001 0.00001 1.95795 A9 2.01127 -0.00007 -0.00007 0.00001 -0.00006 2.01121 A10 2.15104 0.00003 0.00004 -0.00002 0.00002 2.15106 A11 2.12085 0.00004 0.00003 0.00002 0.00005 2.12089 A12 1.92548 -0.00000 -0.00001 0.00004 0.00003 1.92551 A13 2.21629 0.00002 -0.00002 0.00009 0.00008 2.21637 A14 2.14142 -0.00002 0.00003 -0.00013 -0.00011 2.14131 A15 1.95701 0.00001 -0.00008 0.00007 -0.00001 1.95700 A16 1.87804 -0.00002 0.00009 -0.00016 -0.00006 1.87797 A17 1.90988 0.00001 0.00006 0.00004 0.00010 1.90998 A18 1.92107 0.00001 -0.00002 0.00011 0.00010 1.92116 A19 1.88350 -0.00000 -0.00010 0.00008 -0.00002 1.88347 A20 1.91433 -0.00001 0.00005 -0.00015 -0.00010 1.91423 A21 1.83758 0.00002 -0.00008 0.00010 0.00003 1.83760 A22 1.95188 -0.00000 -0.00001 0.00021 0.00020 1.95209 A23 1.95752 -0.00003 -0.00027 -0.00012 -0.00039 1.95713 A24 1.93177 -0.00002 0.00028 -0.00007 0.00020 1.93198 A25 1.94471 0.00001 0.00025 -0.00016 0.00009 1.94481 A26 1.84271 0.00002 -0.00015 0.00003 -0.00012 1.84259 A27 2.09284 -0.00003 0.00029 -0.00008 0.00021 2.09304 A28 2.12354 0.00004 -0.00025 0.00019 -0.00006 2.12347 A29 2.06523 -0.00001 -0.00005 -0.00009 -0.00013 2.06510 A30 2.07730 0.00002 0.00003 0.00006 0.00009 2.07739 A31 2.13606 -0.00001 0.00012 -0.00003 0.00009 2.13615 A32 2.06791 -0.00001 -0.00019 0.00002 -0.00017 2.06775 A33 2.06602 -0.00001 0.00002 -0.00006 -0.00004 2.06598 A34 2.09026 0.00002 -0.00002 0.00011 0.00009 2.09035 A35 2.12532 -0.00001 0.00000 -0.00006 -0.00006 2.12525 A36 2.06498 0.00001 -0.00012 0.00017 0.00005 2.06503 A37 2.06843 -0.00002 0.00006 -0.00016 -0.00010 2.06833 A38 2.14787 0.00000 0.00005 -0.00001 0.00004 2.14791 A39 2.10044 -0.00002 0.00021 -0.00033 -0.00012 2.10032 A40 2.05608 0.00000 -0.00005 -0.00007 -0.00011 2.05597 A41 2.09807 -0.00001 0.00012 -0.00013 -0.00001 2.09806 A42 2.12824 0.00001 -0.00007 0.00021 0.00013 2.12837 A43 2.22962 -0.00003 -0.00006 -0.00005 -0.00011 2.22951 A44 2.04293 0.00002 -0.00001 0.00004 0.00003 2.04296 A45 2.01059 0.00001 0.00007 0.00001 0.00008 2.01067 A46 1.96683 0.00001 0.00002 -0.00001 0.00002 1.96684 A47 2.19017 -0.00003 -0.00001 -0.00007 -0.00008 2.19009 A48 2.12492 0.00002 -0.00001 0.00008 0.00007 2.12498 A49 1.94738 0.00001 0.00001 0.00006 0.00007 1.94745 A50 2.10047 -0.00002 0.00009 -0.00016 -0.00007 2.10040 A51 2.23530 0.00001 -0.00011 0.00011 0.00000 2.23530 A52 1.99811 -0.00003 0.00008 -0.00016 -0.00008 1.99803 A53 2.09640 0.00000 -0.00006 0.00009 0.00003 2.09643 A54 2.18861 0.00002 -0.00001 0.00006 0.00005 2.18866 A55 2.12286 0.00000 0.00005 -0.00004 0.00001 2.12287 A56 2.08045 -0.00000 -0.00000 -0.00001 -0.00001 2.08044 A57 2.07988 0.00000 -0.00004 0.00004 -0.00000 2.07988 A58 2.10549 -0.00000 0.00003 -0.00003 0.00000 2.10549 A59 2.10758 0.00000 -0.00001 0.00006 0.00005 2.10763 A60 2.07009 -0.00000 -0.00001 -0.00003 -0.00004 2.07005 A61 2.08964 -0.00000 0.00003 -0.00005 -0.00002 2.08962 A62 2.10027 0.00000 0.00001 -0.00002 -0.00001 2.10026 A63 2.09328 0.00000 -0.00004 0.00007 0.00003 2.09331 A64 2.09613 0.00000 -0.00006 0.00009 0.00003 2.09616 A65 2.09235 0.00000 0.00001 -0.00003 -0.00002 2.09233 A66 2.09470 -0.00001 0.00005 -0.00006 -0.00001 2.09469 A67 2.08927 -0.00001 0.00005 -0.00007 -0.00003 2.08925 A68 2.09294 0.00000 -0.00006 0.00009 0.00003 2.09297 A69 2.10097 0.00000 0.00001 -0.00001 -0.00000 2.10097 A70 2.10595 0.00001 0.00000 0.00002 0.00002 2.10597 A71 2.07761 0.00000 -0.00006 0.00008 0.00001 2.07763 A72 2.09962 -0.00001 0.00006 -0.00010 -0.00003 2.09958 A73 3.14125 -0.00002 0.00001 -0.00020 -0.00019 3.14106 A74 3.14040 0.00006 -0.00018 0.00198 0.00180 3.14219 D1 -0.00578 0.00002 -0.00011 0.00058 0.00047 -0.00531 D2 3.08219 0.00001 -0.00008 0.00061 0.00053 3.08272 D3 -0.00018 -0.00001 0.00012 -0.00060 -0.00048 -0.00066 D4 3.13222 -0.00000 -0.00001 0.00001 0.00000 3.13222 D5 -2.87406 0.00002 0.00214 -0.00002 0.00212 -2.87193 D6 -0.77511 0.00001 0.00242 0.00008 0.00250 -0.77261 D7 1.29130 0.00001 0.00204 0.00018 0.00222 1.29352 D8 0.00348 -0.00007 0.00013 -0.00110 -0.00097 0.00251 D9 3.13692 0.00000 -0.00003 0.00011 0.00008 3.13700 D10 -0.00587 0.00004 -0.00008 0.00062 0.00054 -0.00533 D11 3.13628 0.00002 -0.00011 0.00051 0.00040 3.13669 D12 -0.00403 -0.00004 0.00007 -0.00064 -0.00057 -0.00459 D13 -3.10594 -0.00003 0.00016 -0.00050 -0.00034 -3.10628 D14 0.00030 0.00006 -0.00013 0.00109 0.00097 0.00127 D15 -3.13329 -0.00000 0.00004 -0.00010 -0.00006 -3.13335 D16 0.00659 -0.00000 0.00001 0.00000 0.00001 0.00660 D17 -3.13554 0.00001 0.00004 0.00010 0.00014 -3.13540 D18 3.10426 -0.00001 -0.00011 -0.00014 -0.00024 3.10401 D19 -0.03787 0.00000 -0.00008 -0.00004 -0.00011 -0.03799 D20 1.78304 -0.00001 -0.00000 -0.00017 -0.00017 1.78287 D21 -0.33187 -0.00001 0.00000 -0.00025 -0.00024 -0.33211 D22 -2.41087 0.00000 -0.00015 0.00000 -0.00014 -2.41101 D23 -1.31035 0.00000 0.00012 -0.00001 0.00011 -1.31025 D24 2.85793 -0.00000 0.00013 -0.00009 0.00003 2.85796 D25 0.77893 0.00001 -0.00002 0.00016 0.00014 0.77906 D26 0.01035 -0.00001 0.00006 -0.00038 -0.00032 0.01003 D27 -3.07990 -0.00001 0.00003 -0.00041 -0.00037 -3.08027 D28 -0.01070 0.00000 0.00004 -0.00008 -0.00005 -0.01075 D29 -3.14139 0.00000 -0.00004 0.00007 0.00003 -3.14136 D30 1.14527 0.00001 0.00024 0.00005 0.00029 1.14556 D31 -0.96689 0.00001 0.00015 -0.00023 -0.00008 -0.96697 D32 -3.01176 -0.00000 0.00001 -0.00012 -0.00012 -3.01188 D33 -3.04797 0.00000 0.00030 -0.00003 0.00027 -3.04771 D34 1.12305 0.00000 0.00021 -0.00031 -0.00010 1.12295 D35 -0.92182 -0.00001 0.00006 -0.00020 -0.00014 -0.92196 D36 -0.95936 0.00000 0.00029 -0.00010 0.00019 -0.95918 D37 -3.07152 0.00000 0.00020 -0.00038 -0.00018 -3.07171 D38 1.16679 -0.00002 0.00005 -0.00027 -0.00022 1.16657 D39 -0.04903 0.00000 -0.00080 0.00113 0.00033 -0.04870 D40 -3.12923 0.00000 -0.00063 0.00078 0.00015 -3.12909 D41 1.99395 0.00001 -0.00073 0.00135 0.00062 1.99457 D42 -1.08626 0.00001 -0.00056 0.00099 0.00044 -1.08582 D43 -2.18258 0.00003 -0.00037 0.00114 0.00077 -2.18181 D44 1.02040 0.00003 -0.00020 0.00078 0.00059 1.02098 D45 0.09914 -0.00000 -0.00037 -0.00067 -0.00104 0.09810 D46 -3.03091 -0.00000 -0.00025 -0.00057 -0.00082 -3.03174 D47 -1.95593 -0.00001 -0.00026 -0.00062 -0.00087 -1.95680 D48 1.19720 -0.00001 -0.00014 -0.00052 -0.00066 1.19654 D49 2.22907 -0.00001 -0.00064 -0.00046 -0.00110 2.22798 D50 -0.90098 -0.00001 -0.00052 -0.00036 -0.00088 -0.90187 D51 -3.10565 -0.00001 0.00008 -0.00039 -0.00031 -3.10596 D52 -0.03155 0.00000 -0.00059 0.00045 -0.00014 -0.03169 D53 -0.02341 -0.00000 -0.00009 -0.00004 -0.00013 -0.02354 D54 3.05069 0.00001 -0.00077 0.00080 0.00004 3.05073 D55 0.05929 0.00001 -0.00011 0.00052 0.00041 0.05970 D56 -3.12521 0.00001 -0.00015 0.00079 0.00064 -3.12456 D57 -3.02185 0.00001 0.00005 0.00017 0.00022 -3.02163 D58 0.07683 0.00001 0.00001 0.00044 0.00045 0.07728 D59 3.14061 -0.00001 0.00005 -0.00008 -0.00003 3.14058 D60 -0.06167 -0.00001 0.00012 -0.00036 -0.00024 -0.06191 D61 0.06386 -0.00002 0.00069 -0.00089 -0.00020 0.06366 D62 -3.13843 -0.00002 0.00076 -0.00117 -0.00041 -3.13884 D63 -3.10873 0.00001 0.00001 0.00010 0.00010 -3.10862 D64 0.09714 0.00001 0.00010 0.00012 0.00022 0.09736 D65 0.09438 0.00001 -0.00006 0.00038 0.00032 0.09470 D66 -2.98294 0.00001 0.00003 0.00041 0.00044 -2.98250 D67 -0.04084 0.00000 -0.00002 0.00001 -0.00001 -0.04086 D68 3.03335 -0.00000 -0.00012 -0.00002 -0.00014 3.03321 D69 3.05335 -0.00001 0.00000 -0.00015 -0.00015 3.05320 D70 -0.04433 -0.00001 0.00005 -0.00043 -0.00038 -0.04471 D71 0.08282 -0.00000 -0.00004 0.00000 -0.00004 0.08278 D72 -3.11696 -0.00000 -0.00001 0.00003 0.00002 -3.11693 D73 -3.07013 -0.00000 -0.00015 -0.00009 -0.00025 -3.07038 D74 0.01328 -0.00001 -0.00012 -0.00006 -0.00019 0.01309 D75 0.00620 0.00001 -0.00012 0.00053 0.00041 0.00661 D76 3.13622 0.00001 -0.00004 0.00036 0.00033 3.13655 D77 -3.12532 -0.00000 0.00002 -0.00013 -0.00011 -3.12543 D78 0.00471 -0.00001 0.00010 -0.00030 -0.00020 0.00451 D79 -3.06244 -0.00001 -0.00089 -0.00080 -0.00169 -3.06413 D80 0.07886 -0.00001 -0.00083 -0.00085 -0.00168 0.07718 D81 0.09133 -0.00001 -0.00098 -0.00062 -0.00160 0.08972 D82 -3.05056 -0.00001 -0.00092 -0.00067 -0.00159 -3.05215 D83 -3.13863 -0.00000 0.00005 -0.00009 -0.00004 -3.13867 D84 0.00982 -0.00000 -0.00000 -0.00017 -0.00017 0.00965 D85 0.00326 -0.00000 -0.00001 -0.00004 -0.00005 0.00320 D86 -3.13148 -0.00000 -0.00006 -0.00012 -0.00018 -3.13166 D87 3.13898 0.00000 -0.00004 0.00007 0.00003 3.13901 D88 -0.00148 0.00000 -0.00006 0.00010 0.00004 -0.00144 D89 -0.00290 0.00000 0.00002 0.00003 0.00004 -0.00286 D90 3.13983 0.00000 -0.00000 0.00005 0.00005 3.13988 D91 -0.00126 0.00000 0.00001 0.00004 0.00005 -0.00121 D92 -3.14050 -0.00000 -0.00001 -0.00002 -0.00003 -3.14053 D93 3.13362 0.00000 0.00005 0.00012 0.00017 3.13380 D94 -0.00562 0.00000 0.00003 0.00006 0.00009 -0.00553 D95 -0.00114 -0.00000 -0.00001 -0.00003 -0.00003 -0.00117 D96 3.14145 -0.00000 -0.00003 -0.00007 -0.00009 3.14136 D97 3.13811 0.00000 0.00001 0.00004 0.00005 3.13816 D98 -0.00248 -0.00000 -0.00001 -0.00000 -0.00001 -0.00249 D99 0.00150 0.00000 0.00001 0.00001 0.00002 0.00152 D100 -3.14095 0.00000 0.00001 0.00001 0.00002 -3.14093 D101 -3.14110 0.00000 0.00003 0.00005 0.00008 -3.14102 D102 -0.00036 0.00000 0.00003 0.00005 0.00008 -0.00028 D103 0.00054 -0.00000 -0.00001 -0.00001 -0.00002 0.00052 D104 3.14099 -0.00000 0.00000 -0.00004 -0.00004 3.14095 D105 -3.14019 -0.00000 -0.00001 -0.00001 -0.00002 -3.14021 D106 0.00026 -0.00000 0.00001 -0.00004 -0.00003 0.00022 Item Value Threshold Converged? Maximum Force 0.000115 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.010173 0.000006 NO RMS Displacement 0.001926 0.000004 NO Predicted change in Energy=-4.386671D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189339 5.351019 7.721803 2 9 0 -0.342435 7.420989 1.478057 3 9 0 2.972131 10.155538 4.813062 4 8 0 2.736399 5.924814 5.047206 5 1 0 1.789203 5.740748 4.994837 6 7 0 5.142701 6.091489 1.612756 7 7 0 4.907023 8.150486 2.518831 8 7 0 4.748626 7.195457 3.460238 9 7 0 1.888438 7.720971 8.748496 10 7 0 -0.110330 9.159697 15.938936 11 6 0 5.141402 7.438054 1.432906 12 6 0 4.887446 5.977915 2.901884 13 6 0 4.426243 7.542098 4.819953 14 6 0 2.929640 7.316021 5.139771 15 6 0 2.023974 8.098373 4.130620 16 6 0 1.203338 7.397435 3.241796 17 6 0 0.440810 8.108020 2.327020 18 6 0 0.415275 9.504997 2.318260 19 6 0 1.260036 10.180195 3.174337 20 6 0 2.061985 9.490249 4.039205 21 6 0 2.578581 7.838622 6.474601 22 6 0 2.211092 7.117312 7.596794 23 6 0 1.749118 5.498952 9.344516 24 6 0 1.637146 6.841448 9.727571 25 6 0 1.264804 7.316643 11.068968 26 6 0 1.084662 6.430186 12.138694 27 6 0 0.730543 6.900051 13.392984 28 6 0 0.552064 8.274761 13.594878 29 6 0 0.732542 9.170432 12.532346 30 6 0 1.086083 8.690196 11.282568 31 6 0 0.186344 8.763241 14.887816 32 1 0 5.324314 7.908728 0.476416 33 1 0 4.795043 5.062466 3.467995 34 1 0 1.185560 6.314855 3.198835 35 1 0 -0.311967 10.007765 1.681654 36 1 0 2.596911 8.915978 6.603319 37 1 0 1.582719 4.617049 9.948096 38 1 0 1.225310 5.363014 12.004540 39 1 0 0.593312 6.209599 14.217864 40 1 0 0.594188 10.234224 12.692129 41 1 0 1.227598 9.374502 10.453618 42 1 0 4.684555 8.589362 4.962567 43 1 0 5.013236 6.922048 5.502254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048335 0.000000 3 F 5.670709 5.439335 0.000000 4 O 2.789621 4.945360 4.243751 0.000000 5 H 2.783584 4.442391 4.574137 0.966335 0.000000 6 N 6.825767 5.645567 5.609797 4.196846 4.775714 7 N 6.503364 5.401129 3.609368 4.007231 4.653842 8 N 5.302155 5.467981 3.707850 2.860430 3.637219 9 N 2.600252 7.610918 4.752804 4.200567 4.245125 10 N 9.344291 14.566881 11.587854 11.713161 11.621994 11 C 7.254007 5.484049 4.849320 4.597509 5.177397 12 C 5.559172 5.609047 4.977305 3.038458 3.746439 13 C 4.269110 5.824366 2.990745 2.350069 3.198348 14 C 3.328088 4.911786 2.858566 1.407611 1.950151 15 C 4.524588 3.618678 2.365725 2.464151 2.521980 16 C 5.022995 2.345367 3.633818 2.788978 2.482137 17 C 6.305719 1.343958 4.096379 4.175588 3.813056 18 C 7.042806 2.371319 3.631081 5.064827 4.818850 19 C 6.698059 3.613654 2.370084 4.878069 4.827311 20 C 5.541748 4.077077 1.367416 3.766063 3.878970 21 C 2.809838 5.802776 2.878141 2.392702 2.685869 22 C 1.770845 6.637143 4.190365 2.863284 2.973734 23 C 1.687861 8.363612 6.611629 4.429781 4.356579 24 C 2.559180 8.503476 6.076000 4.894323 4.861423 25 C 3.990233 9.725209 7.078888 6.353299 6.297103 26 C 4.679086 10.801273 8.432418 7.298825 7.211546 27 C 6.057217 11.974479 9.446586 8.638667 8.543630 28 C 6.761800 12.179754 9.301308 9.129965 9.050549 29 C 6.312804 11.243373 8.097749 8.401000 8.348251 30 C 5.004630 9.988994 6.896297 7.017879 6.980629 31 C 8.185779 13.487138 10.545130 10.554480 10.467838 32 H 8.298529 5.775225 5.421016 5.614743 6.132967 33 H 4.996783 5.993010 5.574190 2.734148 3.438951 34 H 4.732208 2.553307 4.533035 2.444118 1.979800 35 H 8.026531 2.594955 4.540137 6.106551 5.796510 36 H 3.758464 6.094511 2.209597 3.374612 3.649889 37 H 2.421379 9.127424 7.679446 5.201918 5.083316 38 H 4.389912 10.839738 8.816860 7.141674 7.042484 39 H 6.744129 12.831437 10.472799 9.422043 9.312046 40 H 7.148030 11.599438 8.230462 9.033545 8.992646 41 H 4.957437 9.318901 5.955610 6.588333 6.581631 42 H 4.932176 6.227162 2.325437 3.301862 4.061861 43 H 3.920322 6.717613 3.885428 2.526960 3.470926 6 7 8 9 10 6 N 0.000000 7 N 2.261854 0.000000 8 N 2.187974 1.350339 0.000000 9 N 8.010257 6.935781 6.035107 0.000000 10 N 15.564308 14.362854 13.534608 7.600490 0.000000 11 C 1.358523 1.319744 2.079230 8.011221 15.523197 12 C 1.319055 2.206168 1.346639 6.798173 14.320134 13 C 3.592171 2.428260 1.439763 4.680374 12.117298 14 C 4.340155 3.387580 2.478725 3.777696 11.369369 15 C 4.482598 3.303416 2.947610 4.635254 12.046493 16 C 4.458458 3.847993 3.557750 5.558577 12.885987 17 C 5.165689 4.470532 4.546893 6.593996 13.663603 18 C 5.873527 4.695821 5.041430 6.833805 13.635187 19 C 5.850738 4.224917 4.600072 6.124861 12.878444 20 C 5.189416 3.492957 3.580407 5.033675 12.100901 21 C 5.767558 4.600763 3.769502 2.379230 9.927191 22 C 6.742058 5.841335 4.853481 1.339749 8.896723 23 C 8.464492 7.974521 6.819085 2.304782 7.768203 24 C 8.871391 8.023192 7.006148 1.339887 6.856311 25 C 10.293641 9.330911 8.369258 2.436595 5.385576 26 C 11.286176 10.493409 9.451237 3.715592 4.829086 27 C 12.605344 11.715536 10.718755 4.856532 3.506414 28 C 13.015831 11.902097 11.022112 5.057667 2.591619 29 C 12.172380 10.896654 10.115958 4.213615 3.509332 30 C 10.803458 9.575696 8.765690 2.829257 4.830487 31 C 14.419811 13.253379 12.404108 6.455594 1.161916 32 H 2.150956 2.098580 3.121437 8.959230 16.437452 33 H 2.149806 3.232540 2.133510 6.587844 14.013364 34 H 4.269016 4.204906 3.679570 5.768010 13.118027 35 H 6.715308 5.602518 6.056570 7.746706 14.283906 36 H 6.274113 4.754538 4.179596 2.555731 9.723287 37 H 9.182883 8.873001 7.665733 3.341681 7.706635 38 H 11.129501 10.550056 9.422139 4.074496 5.628340 39 H 13.401479 12.619133 11.574328 5.820274 3.487159 40 H 12.672952 11.244488 10.569829 4.852192 3.491807 41 H 10.211124 8.831604 8.127315 2.465425 5.650213 42 H 4.203629 2.492779 2.050383 4.785983 11.991535 43 H 3.979295 3.228181 2.077162 4.576104 11.839862 11 12 13 14 15 11 C 0.000000 12 C 2.086719 0.000000 13 C 3.463288 2.517611 0.000000 14 C 4.318289 3.260624 1.547002 0.000000 15 C 4.175169 3.769033 2.560375 1.565468 0.000000 16 C 4.333830 3.962730 3.591466 2.566915 1.398129 17 C 4.831548 4.963908 4.734835 3.838373 2.399891 18 C 5.233772 5.725490 5.118526 4.367444 2.801991 19 C 5.061316 5.558012 4.437621 3.854089 2.414966 20 C 4.526269 4.649002 3.161420 2.586762 1.395393 21 C 5.669849 4.642994 2.497927 1.475848 2.422665 22 C 6.832503 5.522976 3.577454 2.567637 3.607194 23 C 8.823904 7.182340 5.640312 4.730250 5.832431 24 C 9.024257 7.609214 5.688118 4.789956 5.749379 25 C 10.387321 9.034212 7.006834 6.158495 7.023398 26 C 11.492903 9.999219 8.121975 7.292022 8.233736 27 C 12.758863 11.322250 9.357739 8.551292 9.428697 28 C 13.025960 11.764827 9.620050 8.835207 9.579656 29 C 12.068005 10.963630 8.704935 7.931976 8.567736 30 C 10.725172 9.593888 7.364794 6.559041 7.237420 31 C 14.399420 13.172735 10.992260 10.229589 10.933260 32 H 1.081603 3.130782 4.450536 5.275665 4.927619 33 H 3.147216 1.080308 2.848224 3.369432 4.163487 34 H 4.475351 3.729030 3.825726 2.794885 2.179931 35 H 6.033616 6.690482 6.195084 5.450878 3.885850 36 H 5.949105 5.251607 2.900757 2.193750 2.666641 37 H 9.650427 7.900777 6.552815 5.676146 6.793919 38 H 11.463027 9.830955 8.161658 7.337849 8.373688 39 H 13.625321 12.105563 10.236584 9.438982 10.361793 40 H 12.460570 11.506395 9.159876 8.426646 8.938992 41 H 10.022022 9.053175 6.732549 5.947375 6.499463 42 H 3.740685 3.332752 1.088038 2.175437 2.830530 43 H 4.103935 2.769320 1.092958 2.151274 3.492966 16 17 18 19 20 16 C 0.000000 17 C 1.386793 0.000000 18 C 2.432237 1.397238 0.000000 19 C 2.784154 2.383902 1.379268 0.000000 20 C 2.398543 2.733194 2.381916 1.366435 0.000000 21 C 3.540758 4.673871 4.973115 4.255969 2.987624 22 C 4.478844 5.646762 6.065387 5.462956 4.278960 23 C 6.414461 7.600274 8.197305 7.760435 6.646403 24 C 6.524001 7.602867 7.967770 7.364396 6.289209 25 C 7.827830 8.816287 9.060105 8.397926 7.401191 26 C 8.950109 9.974900 10.312297 9.718695 8.713258 27 C 10.174357 11.135470 11.381329 10.745253 9.796685 28 C 10.410579 11.269641 11.344351 10.616948 9.750290 29 C 9.469925 10.264624 10.224488 9.427100 8.602508 30 C 8.144875 8.997619 9.026223 8.245833 7.352467 31 C 11.769854 12.580448 12.593504 11.847623 11.033536 32 H 4.989108 5.226191 5.480796 5.381143 5.083057 33 H 4.289941 5.434755 6.343527 6.226850 5.234611 34 H 1.083578 2.128416 3.397905 3.866135 3.399628 35 H 3.397648 2.142942 1.089460 2.174632 3.385486 36 H 3.943076 4.856779 4.844400 3.891452 2.681531 37 H 7.269727 8.460002 9.136157 8.771347 7.674162 38 H 8.995834 10.089841 10.565803 10.058773 9.010030 39 H 11.056996 12.042402 12.348762 11.754559 10.794663 40 H 9.885708 10.582048 10.401007 9.541207 8.808008 41 H 7.477951 8.262240 8.176855 7.323806 6.469489 42 H 4.062095 5.018683 5.104655 4.178020 2.922682 43 H 4.455444 5.691724 6.160413 5.488281 4.176847 21 22 23 24 25 21 C 0.000000 22 C 1.383710 0.000000 23 C 3.794533 2.426323 0.000000 24 C 3.530223 2.223899 1.400559 0.000000 25 C 4.806941 3.604330 2.551920 1.470984 0.000000 26 C 6.024736 4.729677 3.019293 2.507566 1.400918 27 C 7.222201 5.986239 4.403484 3.776323 2.420750 28 C 7.415884 6.330014 5.215710 4.264721 2.793959 29 C 6.471310 5.546268 4.967440 3.756226 2.421015 30 C 5.105808 4.162276 3.792058 2.477813 1.401505 31 C 8.795448 7.743881 6.620122 5.694404 4.223661 32 H 6.597135 7.811419 9.860642 10.015896 11.359241 33 H 4.653968 5.286414 6.633376 7.233214 8.678634 34 H 3.872082 4.586687 6.225166 6.565488 7.934032 35 H 6.002732 7.050491 9.126715 8.863486 9.891916 36 H 1.085172 2.090705 4.461949 3.871147 4.926907 37 H 4.841016 3.489239 1.081549 2.235966 2.940277 38 H 6.208075 4.845364 2.714513 2.745899 2.166453 39 H 8.158010 6.876026 5.058698 4.653123 3.404701 40 H 6.952293 6.188050 5.912967 4.624639 3.405386 41 H 4.473999 3.771421 4.064725 2.666691 2.148215 42 H 2.699071 3.901808 6.113012 5.920066 7.113554 43 H 2.777248 3.503888 5.238573 5.409046 6.722704 26 27 28 29 30 26 C 0.000000 27 C 1.385430 0.000000 28 C 2.409686 1.400872 0.000000 29 C 2.790681 2.428031 1.401347 0.000000 30 C 2.416733 2.790141 2.409261 1.384761 0.000000 31 C 3.715883 2.449928 1.429703 2.452015 3.716541 32 H 12.496779 13.746196 13.964326 12.962319 11.633840 33 H 9.529880 10.881282 11.440081 10.749035 9.379998 34 H 8.941173 10.221065 10.598125 9.771079 8.426083 35 H 11.139988 12.161413 12.069579 10.932961 9.791224 36 H 6.253514 7.324401 7.312623 6.220449 4.922292 37 H 2.886910 4.219663 5.266889 5.304191 4.314857 38 H 1.084728 2.129567 3.385366 3.875285 3.407458 39 H 2.147797 1.084428 2.157477 3.409823 3.874552 40 H 3.875249 3.409765 2.157829 1.084585 2.147753 41 H 3.395425 3.874254 3.396070 2.146587 1.084186 42 H 8.313728 9.463611 9.575659 8.559066 7.273348 43 H 7.727739 8.978060 9.339296 8.532395 7.208392 31 32 33 34 35 31 C 0.000000 32 H 15.323752 0.000000 33 H 12.858777 4.163038 0.000000 34 H 11.984377 5.203968 3.830051 0.000000 35 H 13.274029 6.134022 7.329975 4.264037 0.000000 36 H 8.629430 6.781756 5.432457 4.510905 5.820339 37 H 6.598606 10.702682 7.246318 6.970854 10.049065 38 H 4.577583 12.497205 9.257749 8.857089 11.423611 39 H 2.671244 14.632048 11.598713 11.035436 13.130200 40 H 2.674167 13.304348 11.378880 10.287556 11.050020 41 H 4.595646 10.884675 8.950936 7.873696 8.928529 42 H 10.898381 4.582369 3.832094 4.530685 6.143410 43 H 10.713433 5.131214 2.764754 4.508384 7.244061 36 37 38 39 40 36 H 0.000000 37 H 5.540479 0.000000 38 H 6.608936 2.216566 0.000000 39 H 8.325875 4.663267 2.452536 0.000000 40 H 6.543874 6.329262 4.959816 4.304123 0.000000 41 H 4.112186 4.797398 4.300860 4.958677 2.480173 42 H 2.675257 7.089158 8.483224 10.395291 8.898472 43 H 3.320651 6.070171 7.684965 9.798223 9.066024 41 42 43 41 H 0.000000 42 H 6.535950 0.000000 43 H 6.697880 1.783040 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3171632 0.0584744 0.0553702 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3949229968 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.001675 -0.001214 0.000812 Rot= 1.000000 0.000023 -0.000015 -0.000071 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2483. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3018 2922. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2483. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2337 1462. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570804 A.U. after 8 cycles NFock= 8 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 -0.000020997 0.000048032 0.000041604 2 9 -0.000013695 -0.000023556 -0.000037752 3 9 -0.000023023 -0.000011084 -0.000024525 4 8 0.000019037 0.000096789 -0.000021125 5 1 -0.000007524 0.000001137 -0.000014226 6 7 0.000019722 0.000036800 -0.000045045 7 7 0.000003001 -0.000037981 -0.000009651 8 7 0.000021959 -0.000020551 -0.000024469 9 7 -0.000001434 0.000009308 0.000002191 10 7 -0.000026197 -0.000006314 -0.000009147 11 6 -0.000005657 0.000021305 -0.000053915 12 6 -0.000031675 0.000022640 0.000096100 13 6 -0.000039747 -0.000012262 0.000028387 14 6 -0.000024313 -0.000104259 0.000061250 15 6 0.000012277 0.000028123 -0.000000447 16 6 0.000010045 0.000000221 -0.000000691 17 6 0.000006385 0.000052865 0.000037215 18 6 0.000005926 -0.000058172 -0.000005886 19 6 -0.000022840 0.000049628 -0.000006858 20 6 0.000047151 -0.000029834 0.000030278 21 6 0.000015944 -0.000000615 -0.000065205 22 6 -0.000002711 -0.000056947 0.000014734 23 6 0.000030786 -0.000008906 -0.000038987 24 6 -0.000031180 0.000015922 0.000042628 25 6 0.000001736 0.000025465 -0.000009065 26 6 0.000007860 0.000000135 -0.000034050 27 6 -0.000009241 0.000033714 0.000021239 28 6 -0.000014632 -0.000029471 -0.000034857 29 6 -0.000012793 0.000006980 0.000035305 30 6 0.000026037 -0.000051801 -0.000027407 31 6 0.000051643 0.000021935 0.000038465 32 1 0.000003179 0.000001779 -0.000013189 33 1 -0.000002579 -0.000003901 0.000009325 34 1 -0.000015087 -0.000007889 0.000010937 35 1 -0.000009791 -0.000000531 0.000003092 36 1 0.000004202 0.000004544 0.000011808 37 1 0.000007983 -0.000013083 -0.000002721 38 1 -0.000002425 -0.000004033 -0.000001354 39 1 0.000000726 0.000000361 0.000001548 40 1 0.000000504 -0.000002619 0.000001089 41 1 0.000000212 0.000005925 -0.000003696 42 1 0.000006458 0.000004395 -0.000004921 43 1 0.000014765 -0.000004191 0.000001992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104259 RMS 0.000028538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096209 RMS 0.000016785 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= -3.94D-07 DEPred=-4.39D-07 R= 8.99D-01 Trust test= 8.99D-01 RLast= 6.61D-03 DXMaxT set to 1.23D-01 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00317 0.00902 0.01153 0.01199 Eigenvalues --- 0.01322 0.01473 0.01569 0.01707 0.01730 Eigenvalues --- 0.01795 0.01844 0.01955 0.02035 0.02053 Eigenvalues --- 0.02071 0.02078 0.02128 0.02139 0.02146 Eigenvalues --- 0.02155 0.02181 0.02182 0.02200 0.02212 Eigenvalues --- 0.02215 0.02262 0.02294 0.02312 0.02351 Eigenvalues --- 0.02406 0.02467 0.02518 0.02527 0.03392 Eigenvalues --- 0.04443 0.05484 0.06364 0.07034 0.07525 Eigenvalues --- 0.08103 0.08376 0.09411 0.12349 0.12963 Eigenvalues --- 0.15815 0.15857 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16023 0.16056 Eigenvalues --- 0.16336 0.17490 0.20263 0.22033 0.22245 Eigenvalues --- 0.22937 0.23158 0.23541 0.23657 0.23738 Eigenvalues --- 0.23931 0.24091 0.24729 0.24887 0.24952 Eigenvalues --- 0.24998 0.25138 0.25372 0.25747 0.25872 Eigenvalues --- 0.27754 0.28007 0.29877 0.32638 0.34279 Eigenvalues --- 0.34364 0.34611 0.34950 0.35116 0.35309 Eigenvalues --- 0.35363 0.35379 0.35445 0.35519 0.35688 Eigenvalues --- 0.35799 0.35852 0.36161 0.36289 0.38096 Eigenvalues --- 0.40030 0.41087 0.41702 0.42453 0.42883 Eigenvalues --- 0.43729 0.44295 0.44796 0.45513 0.46279 Eigenvalues --- 0.46622 0.46739 0.46820 0.47354 0.48361 Eigenvalues --- 0.49002 0.50164 0.51691 0.52291 0.53088 Eigenvalues --- 0.53837 0.54254 0.54717 0.56249 0.57337 Eigenvalues --- 0.60040 0.66612 1.26776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-4.97810875D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51443 -0.10061 -0.30950 -0.12376 0.00660 RFO-DIIS coefs: 0.01540 -0.00256 Iteration 1 RMS(Cart)= 0.00225304 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34641 -0.00004 0.00010 -0.00021 -0.00011 3.34631 R2 3.18960 -0.00004 -0.00000 -0.00015 -0.00015 3.18944 R3 2.53971 0.00004 -0.00008 0.00012 0.00004 2.53975 R4 2.58404 -0.00003 -0.00008 0.00007 -0.00001 2.58403 R5 1.82611 0.00001 -0.00016 0.00006 -0.00010 1.82601 R6 2.66000 -0.00010 0.00041 -0.00037 0.00003 2.66003 R7 2.56724 -0.00001 0.00007 -0.00004 0.00003 2.56727 R8 2.49265 0.00008 -0.00008 0.00017 0.00009 2.49274 R9 2.55177 0.00003 -0.00001 0.00005 0.00004 2.55181 R10 2.49395 0.00001 -0.00004 0.00003 -0.00001 2.49395 R11 2.54478 -0.00005 0.00004 -0.00012 -0.00007 2.54471 R12 2.72076 0.00003 -0.00002 0.00009 0.00007 2.72083 R13 2.53176 0.00001 -0.00006 0.00007 0.00001 2.53177 R14 2.53202 0.00001 0.00009 -0.00007 0.00002 2.53204 R15 2.19570 -0.00000 0.00002 -0.00001 0.00001 2.19571 R16 2.04393 0.00001 -0.00004 0.00005 0.00001 2.04394 R17 2.04149 0.00001 -0.00004 0.00004 -0.00000 2.04148 R18 2.92341 0.00000 -0.00010 0.00006 -0.00004 2.92337 R19 2.05609 0.00001 -0.00003 0.00001 -0.00001 2.05608 R20 2.06539 0.00001 -0.00006 0.00005 -0.00001 2.06539 R21 2.95831 -0.00001 -0.00013 -0.00005 -0.00018 2.95812 R22 2.78895 -0.00002 -0.00000 -0.00005 -0.00005 2.78890 R23 2.64208 -0.00000 -0.00001 0.00001 -0.00000 2.64208 R24 2.63691 -0.00001 0.00016 -0.00009 0.00007 2.63698 R25 2.62066 -0.00001 0.00000 -0.00002 -0.00002 2.62064 R26 2.04767 0.00001 0.00000 0.00002 0.00002 2.04769 R27 2.64040 -0.00004 0.00016 -0.00016 -0.00000 2.64040 R28 2.60644 0.00002 -0.00004 0.00012 0.00008 2.60652 R29 2.05878 0.00000 -0.00002 0.00002 0.00001 2.05879 R30 2.58219 0.00004 -0.00011 0.00014 0.00003 2.58222 R31 2.61483 0.00003 -0.00003 0.00002 -0.00000 2.61483 R32 2.05068 0.00001 -0.00000 0.00002 0.00002 2.05070 R33 2.64667 0.00002 -0.00005 0.00011 0.00006 2.64673 R34 2.04383 0.00001 -0.00002 0.00003 0.00001 2.04384 R35 2.77976 -0.00003 0.00007 -0.00009 -0.00002 2.77973 R36 2.64735 -0.00001 0.00004 -0.00004 -0.00001 2.64734 R37 2.64846 -0.00003 0.00005 -0.00009 -0.00004 2.64842 R38 2.61808 0.00003 -0.00001 0.00006 0.00005 2.61813 R39 2.04984 0.00000 -0.00005 0.00003 -0.00003 2.04981 R40 2.64726 -0.00002 0.00003 -0.00006 -0.00003 2.64724 R41 2.04927 0.00000 -0.00003 0.00001 -0.00002 2.04925 R42 2.64816 -0.00001 0.00004 -0.00004 -0.00000 2.64816 R43 2.70175 0.00003 -0.00008 0.00009 0.00001 2.70175 R44 2.61682 0.00003 -0.00005 0.00008 0.00003 2.61685 R45 2.04957 -0.00000 -0.00002 0.00000 -0.00002 2.04955 R46 2.04881 0.00001 -0.00003 0.00003 -0.00000 2.04881 A1 1.55445 0.00002 -0.00004 0.00006 0.00002 1.55447 A2 1.90327 -0.00000 0.00007 -0.00004 0.00003 1.90331 A3 1.78702 0.00002 -0.00016 0.00020 0.00004 1.78706 A4 1.78512 0.00004 -0.00015 0.00024 0.00009 1.78521 A5 1.91590 -0.00001 0.00005 -0.00008 -0.00003 1.91587 A6 2.11109 0.00003 -0.00012 0.00019 0.00007 2.11116 A7 2.25537 -0.00002 0.00007 -0.00011 -0.00004 2.25532 A8 1.95795 0.00000 0.00003 -0.00001 0.00002 1.95797 A9 2.01121 -0.00005 0.00019 -0.00029 -0.00010 2.01111 A10 2.15106 0.00002 -0.00009 0.00012 0.00003 2.15109 A11 2.12089 0.00003 -0.00010 0.00017 0.00007 2.12097 A12 1.92551 -0.00001 0.00007 -0.00007 0.00000 1.92551 A13 2.21637 0.00001 0.00004 0.00005 0.00009 2.21645 A14 2.14131 -0.00000 -0.00011 0.00002 -0.00009 2.14122 A15 1.95700 0.00001 -0.00004 0.00002 -0.00002 1.95698 A16 1.87797 -0.00001 0.00002 -0.00009 -0.00008 1.87790 A17 1.90998 -0.00001 0.00009 -0.00006 0.00003 1.91001 A18 1.92116 0.00000 0.00012 -0.00002 0.00010 1.92126 A19 1.88347 0.00001 -0.00007 0.00011 0.00004 1.88352 A20 1.91423 -0.00000 -0.00013 0.00004 -0.00009 1.91414 A21 1.83760 0.00000 -0.00006 0.00004 -0.00002 1.83758 A22 1.95209 -0.00002 0.00024 -0.00023 0.00001 1.95210 A23 1.95713 0.00003 -0.00040 0.00030 -0.00010 1.95703 A24 1.93198 0.00001 0.00025 -0.00005 0.00020 1.93217 A25 1.94481 -0.00000 0.00011 -0.00000 0.00010 1.94491 A26 1.84259 -0.00000 -0.00012 -0.00005 -0.00017 1.84242 A27 2.09304 -0.00004 0.00025 -0.00017 0.00007 2.09312 A28 2.12347 0.00004 -0.00011 0.00018 0.00007 2.12354 A29 2.06510 0.00000 -0.00013 0.00001 -0.00012 2.06498 A30 2.07739 0.00001 0.00015 -0.00009 0.00007 2.07745 A31 2.13615 -0.00000 0.00006 0.00004 0.00010 2.13625 A32 2.06775 -0.00000 -0.00021 0.00005 -0.00015 2.06759 A33 2.06598 -0.00000 -0.00005 0.00001 -0.00004 2.06594 A34 2.09035 0.00000 0.00013 -0.00005 0.00008 2.09043 A35 2.12525 0.00000 -0.00010 0.00006 -0.00004 2.12521 A36 2.06503 0.00001 -0.00007 0.00017 0.00010 2.06513 A37 2.06833 -0.00001 -0.00003 -0.00009 -0.00012 2.06821 A38 2.14791 -0.00000 0.00010 -0.00009 0.00001 2.14792 A39 2.10032 -0.00002 0.00013 -0.00032 -0.00019 2.10013 A40 2.05597 0.00001 -0.00001 -0.00006 -0.00007 2.05590 A41 2.09806 -0.00001 0.00003 -0.00010 -0.00008 2.09798 A42 2.12837 -0.00000 -0.00002 0.00018 0.00016 2.12853 A43 2.22951 0.00004 0.00001 0.00005 0.00006 2.22957 A44 2.04296 -0.00001 -0.00002 0.00000 -0.00002 2.04294 A45 2.01067 -0.00003 0.00001 -0.00005 -0.00004 2.01062 A46 1.96684 -0.00001 -0.00001 0.00000 -0.00000 1.96684 A47 2.19009 0.00002 -0.00000 0.00002 0.00002 2.19011 A48 2.12498 -0.00002 0.00001 -0.00002 -0.00000 2.12498 A49 1.94745 -0.00000 0.00007 -0.00001 0.00005 1.94750 A50 2.10040 -0.00001 -0.00005 -0.00004 -0.00009 2.10030 A51 2.23530 0.00001 -0.00002 0.00006 0.00004 2.23534 A52 1.99803 -0.00002 -0.00005 -0.00004 -0.00010 1.99794 A53 2.09643 -0.00001 0.00003 -0.00001 0.00001 2.09644 A54 2.18866 0.00002 0.00003 0.00005 0.00008 2.18875 A55 2.12287 0.00000 -0.00000 0.00001 0.00001 2.12288 A56 2.08044 -0.00000 0.00001 -0.00002 -0.00001 2.08042 A57 2.07988 0.00000 -0.00001 0.00001 0.00000 2.07988 A58 2.10549 -0.00000 0.00001 -0.00001 -0.00001 2.10548 A59 2.10763 0.00000 0.00005 -0.00001 0.00005 2.10767 A60 2.07005 0.00000 -0.00006 0.00002 -0.00004 2.07001 A61 2.08962 0.00000 -0.00003 0.00002 -0.00001 2.08961 A62 2.10026 -0.00000 -0.00002 0.00001 -0.00001 2.10025 A63 2.09331 -0.00000 0.00005 -0.00003 0.00002 2.09333 A64 2.09616 -0.00000 0.00005 -0.00003 0.00002 2.09619 A65 2.09233 0.00001 -0.00003 0.00002 -0.00001 2.09232 A66 2.09469 -0.00000 -0.00001 0.00000 -0.00001 2.09468 A67 2.08925 -0.00000 -0.00004 0.00001 -0.00003 2.08922 A68 2.09297 -0.00000 0.00005 -0.00002 0.00003 2.09300 A69 2.10097 0.00000 -0.00001 0.00001 0.00000 2.10097 A70 2.10597 0.00000 0.00002 -0.00000 0.00002 2.10599 A71 2.07763 0.00000 0.00001 0.00001 0.00002 2.07765 A72 2.09958 -0.00000 -0.00004 -0.00001 -0.00004 2.09954 A73 3.14106 -0.00001 -0.00028 0.00017 -0.00011 3.14095 A74 3.14219 -0.00005 0.00037 -0.00196 -0.00159 3.14061 D1 -0.00531 -0.00000 -0.00004 0.00011 0.00007 -0.00524 D2 3.08272 0.00000 0.00004 0.00022 0.00026 3.08298 D3 -0.00066 0.00001 -0.00001 0.00002 0.00001 -0.00065 D4 3.13222 0.00000 0.00013 0.00006 0.00019 3.13240 D5 -2.87193 0.00001 0.00263 -0.00030 0.00232 -2.86961 D6 -0.77261 0.00001 0.00303 -0.00048 0.00255 -0.77006 D7 1.29352 0.00000 0.00276 -0.00049 0.00227 1.29579 D8 0.00251 0.00001 0.00008 -0.00021 -0.00013 0.00238 D9 3.13700 -0.00000 0.00006 -0.00004 0.00003 3.13703 D10 -0.00533 -0.00001 -0.00003 0.00003 0.00000 -0.00533 D11 3.13669 -0.00000 0.00013 -0.00000 0.00013 3.13682 D12 -0.00459 -0.00000 0.00007 -0.00025 -0.00018 -0.00477 D13 -3.10628 0.00000 0.00016 -0.00017 -0.00001 -3.10629 D14 0.00127 -0.00000 -0.00009 0.00028 0.00019 0.00146 D15 -3.13335 0.00000 -0.00008 0.00012 0.00004 -3.13331 D16 0.00660 0.00000 -0.00003 0.00014 0.00011 0.00671 D17 -3.13540 -0.00000 -0.00018 0.00017 -0.00000 -3.13541 D18 3.10401 0.00000 -0.00013 0.00006 -0.00007 3.10394 D19 -0.03799 -0.00000 -0.00028 0.00009 -0.00019 -0.03818 D20 1.78287 -0.00000 0.00001 -0.00016 -0.00015 1.78271 D21 -0.33211 -0.00001 -0.00013 -0.00009 -0.00022 -0.33233 D22 -2.41101 0.00000 -0.00004 -0.00005 -0.00009 -2.41110 D23 -1.31025 -0.00000 0.00012 -0.00006 0.00005 -1.31020 D24 2.85796 -0.00000 -0.00003 0.00001 -0.00002 2.85795 D25 0.77906 0.00001 0.00007 0.00005 0.00012 0.77918 D26 0.01003 -0.00000 0.00009 -0.00021 -0.00013 0.00991 D27 -3.08027 -0.00001 0.00001 -0.00032 -0.00031 -3.08058 D28 -0.01075 0.00001 -0.00010 0.00023 0.00013 -0.01062 D29 -3.14136 0.00000 -0.00012 0.00012 0.00000 -3.14136 D30 1.14556 -0.00001 0.00039 0.00005 0.00045 1.14600 D31 -0.96697 0.00001 -0.00000 0.00034 0.00034 -0.96663 D32 -3.01188 0.00001 -0.00007 0.00044 0.00037 -3.01151 D33 -3.04771 -0.00002 0.00047 -0.00006 0.00041 -3.04730 D34 1.12295 0.00001 0.00008 0.00023 0.00030 1.12325 D35 -0.92196 0.00001 0.00001 0.00032 0.00033 -0.92163 D36 -0.95918 -0.00002 0.00035 0.00004 0.00039 -0.95879 D37 -3.07171 0.00001 -0.00005 0.00033 0.00028 -3.07142 D38 1.16657 0.00001 -0.00012 0.00043 0.00031 1.16688 D39 -0.04870 0.00002 -0.00014 0.00069 0.00055 -0.04815 D40 -3.12909 0.00001 -0.00017 0.00035 0.00018 -3.12890 D41 1.99457 0.00001 0.00011 0.00055 0.00066 1.99523 D42 -1.08582 0.00000 0.00008 0.00021 0.00029 -1.08553 D43 -2.18181 0.00000 0.00030 0.00049 0.00078 -2.18103 D44 1.02098 -0.00000 0.00027 0.00015 0.00042 1.02140 D45 0.09810 0.00000 -0.00082 -0.00031 -0.00112 0.09698 D46 -3.03174 0.00001 -0.00071 -0.00019 -0.00090 -3.03264 D47 -1.95680 -0.00001 -0.00055 -0.00055 -0.00110 -1.95790 D48 1.19654 -0.00001 -0.00045 -0.00043 -0.00088 1.19566 D49 2.22798 -0.00001 -0.00083 -0.00045 -0.00129 2.22669 D50 -0.90187 -0.00001 -0.00073 -0.00033 -0.00107 -0.90293 D51 -3.10596 -0.00000 -0.00029 -0.00007 -0.00035 -3.10632 D52 -0.03169 0.00000 -0.00019 0.00008 -0.00011 -0.03180 D53 -0.02354 0.00000 -0.00026 0.00027 0.00000 -0.02353 D54 3.05073 0.00001 -0.00016 0.00041 0.00025 3.05098 D55 0.05970 0.00000 0.00072 -0.00029 0.00043 0.06013 D56 -3.12456 0.00001 0.00054 0.00016 0.00070 -3.12386 D57 -3.02163 0.00000 0.00068 -0.00062 0.00006 -3.02157 D58 0.07728 0.00000 0.00050 -0.00016 0.00034 0.07762 D59 3.14058 -0.00001 0.00019 -0.00045 -0.00026 3.14032 D60 -0.06191 -0.00000 -0.00020 -0.00008 -0.00029 -0.06220 D61 0.06366 -0.00001 0.00008 -0.00059 -0.00050 0.06315 D62 -3.13884 -0.00001 -0.00031 -0.00022 -0.00053 -3.13937 D63 -3.10862 0.00001 0.00004 0.00017 0.00022 -3.10841 D64 0.09736 0.00001 0.00013 0.00028 0.00041 0.09777 D65 0.09470 0.00000 0.00045 -0.00020 0.00025 0.09495 D66 -2.98250 0.00000 0.00054 -0.00010 0.00044 -2.98206 D67 -0.04086 0.00000 -0.00022 0.00031 0.00009 -0.04077 D68 3.03321 0.00000 -0.00032 0.00020 -0.00012 3.03309 D69 3.05320 -0.00000 -0.00045 0.00034 -0.00011 3.05309 D70 -0.04471 -0.00001 -0.00026 -0.00013 -0.00039 -0.04510 D71 0.08278 0.00000 0.00000 -0.00001 -0.00001 0.08277 D72 -3.11693 0.00000 0.00009 0.00011 0.00020 -3.11673 D73 -3.07038 -0.00000 -0.00010 -0.00013 -0.00023 -3.07060 D74 0.01309 0.00000 -0.00002 -0.00000 -0.00002 0.01308 D75 0.00661 -0.00001 0.00007 -0.00015 -0.00008 0.00653 D76 3.13655 -0.00000 0.00008 -0.00003 0.00006 3.13661 D77 -3.12543 -0.00001 -0.00009 -0.00019 -0.00028 -3.12571 D78 0.00451 -0.00000 -0.00007 -0.00007 -0.00014 0.00437 D79 -3.06413 -0.00001 -0.00166 -0.00035 -0.00201 -3.06614 D80 0.07718 -0.00001 -0.00163 -0.00035 -0.00199 0.07519 D81 0.08972 -0.00001 -0.00168 -0.00048 -0.00215 0.08757 D82 -3.05215 -0.00001 -0.00165 -0.00048 -0.00213 -3.05428 D83 -3.13867 -0.00000 -0.00001 -0.00002 -0.00003 -3.13870 D84 0.00965 -0.00000 -0.00015 -0.00006 -0.00021 0.00945 D85 0.00320 -0.00000 -0.00004 -0.00001 -0.00006 0.00315 D86 -3.13166 -0.00000 -0.00018 -0.00005 -0.00023 -3.13189 D87 3.13901 0.00000 0.00001 0.00001 0.00002 3.13903 D88 -0.00144 0.00000 0.00003 0.00001 0.00004 -0.00140 D89 -0.00286 0.00000 0.00004 0.00000 0.00004 -0.00281 D90 3.13988 0.00000 0.00005 0.00001 0.00006 3.13994 D91 -0.00121 -0.00000 0.00002 -0.00002 0.00001 -0.00120 D92 -3.14053 0.00000 -0.00004 0.00001 -0.00003 -3.14056 D93 3.13380 0.00000 0.00016 0.00002 0.00018 3.13397 D94 -0.00553 0.00000 0.00010 0.00005 0.00014 -0.00538 D95 -0.00117 0.00000 -0.00000 0.00006 0.00005 -0.00112 D96 3.14136 0.00000 -0.00004 0.00010 0.00007 3.14142 D97 3.13816 0.00000 0.00006 0.00003 0.00009 3.13825 D98 -0.00249 0.00000 0.00002 0.00008 0.00010 -0.00239 D99 0.00152 -0.00000 0.00000 -0.00007 -0.00006 0.00145 D100 -3.14093 -0.00000 0.00001 -0.00002 -0.00001 -3.14094 D101 -3.14102 -0.00000 0.00004 -0.00011 -0.00008 -3.14109 D102 -0.00028 -0.00000 0.00005 -0.00007 -0.00002 -0.00030 D103 0.00052 0.00000 -0.00002 0.00004 0.00002 0.00053 D104 3.14095 0.00000 -0.00003 0.00003 -0.00000 3.14095 D105 -3.14021 -0.00000 -0.00003 -0.00001 -0.00004 -3.14025 D106 0.00022 -0.00000 -0.00004 -0.00002 -0.00006 0.00016 Item Value Threshold Converged? Maximum Force 0.000096 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.011946 0.000006 NO RMS Displacement 0.002253 0.000004 NO Predicted change in Energy=-2.375055D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189200 5.351005 7.721628 2 9 0 -0.344189 7.418947 1.480987 3 9 0 2.972751 10.155298 4.812050 4 8 0 2.738321 5.924584 5.047645 5 1 0 1.791334 5.740217 4.993512 6 7 0 5.142846 6.092855 1.611644 7 7 0 4.906890 8.151540 2.518206 8 7 0 4.749328 7.196298 3.459564 9 7 0 1.889363 7.720973 8.748475 10 7 0 -0.112051 9.160079 15.938133 11 6 0 5.141109 7.439465 1.432016 12 6 0 4.888216 5.978943 2.900913 13 6 0 4.427397 7.542520 4.819536 14 6 0 2.931014 7.315907 5.139893 15 6 0 2.024503 8.097677 4.131202 16 6 0 1.203143 7.396358 3.243351 17 6 0 0.439483 8.106486 2.329178 18 6 0 0.413308 9.503450 2.320358 19 6 0 1.258696 10.179222 3.175428 20 6 0 2.061959 9.489576 4.039342 21 6 0 2.580084 7.838465 6.474747 22 6 0 2.212028 7.117241 7.596808 23 6 0 1.748464 5.498985 9.344112 24 6 0 1.637089 6.841507 9.727366 25 6 0 1.264577 7.316789 11.068671 26 6 0 1.081098 6.430125 12.137653 27 6 0 0.726911 6.900120 13.391904 28 6 0 0.551737 8.275143 13.594458 29 6 0 0.735495 9.171018 12.532661 30 6 0 1.089083 8.690636 11.282934 31 6 0 0.186042 8.763760 14.887355 32 1 0 5.323425 7.910373 0.475520 33 1 0 4.796418 5.063409 3.466978 34 1 0 1.185353 6.313754 3.200697 35 1 0 -0.315040 10.005737 1.684632 36 1 0 2.598812 8.915811 6.603578 37 1 0 1.581515 4.617041 9.947487 38 1 0 1.218988 5.362673 12.002976 39 1 0 0.587068 6.209502 14.216193 40 1 0 0.599685 10.235049 12.692950 41 1 0 1.233114 9.375111 10.454557 42 1 0 4.685539 8.589807 4.962237 43 1 0 5.014894 6.922544 5.501465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045570 0.000000 3 F 5.671052 5.439273 0.000000 4 O 2.789393 4.945305 4.243749 0.000000 5 H 2.784314 4.440318 4.574015 0.966285 0.000000 6 N 6.826879 5.646516 5.608507 4.197161 4.774308 7 N 6.504186 5.402438 3.607999 4.007504 4.652774 8 N 5.303258 5.468844 3.706902 2.860665 3.636330 9 N 2.600205 7.608965 4.753431 4.200462 4.246498 10 N 9.344291 14.563465 11.588624 11.713060 11.623384 11 C 7.254975 5.485554 4.847902 4.597938 5.176166 12 C 5.560422 5.609622 4.976283 3.038661 3.745216 13 C 4.270176 5.824879 2.990428 2.350049 3.198029 14 C 3.328135 4.911738 2.858560 1.407629 1.950153 15 C 4.523549 3.618703 2.365700 2.464090 2.521024 16 C 5.021030 2.345352 3.633742 2.788972 2.480288 17 C 6.303389 1.343979 4.096307 4.175574 3.811221 18 C 7.040619 2.371392 3.631004 5.064787 4.817326 19 C 6.696675 3.613792 2.370040 4.878159 4.826375 20 C 5.541046 4.077037 1.367409 3.766073 3.878320 21 C 2.809797 5.802155 2.878622 2.392613 2.686787 22 C 1.770789 6.635401 4.190867 2.863153 2.974950 23 C 1.687780 8.360275 6.612089 4.429512 4.357494 24 C 2.559182 8.500686 6.076638 4.894206 4.862716 25 C 3.990230 9.722256 7.079569 6.353181 6.298461 26 C 4.679067 10.796933 8.433251 7.298642 7.212431 27 C 6.057233 11.970229 9.447426 8.638524 8.544668 28 C 6.761805 12.176697 9.301988 9.129857 9.052001 29 C 6.312828 11.241662 8.098268 8.400959 8.350087 30 C 5.004627 9.987474 6.896795 7.017824 6.982475 31 C 8.185792 13.484079 10.545800 10.554380 10.469332 32 H 8.299386 5.777050 5.419488 5.615198 6.131680 33 H 4.998234 5.993210 5.573358 2.734208 3.437864 34 H 4.730055 2.553106 4.533069 2.444255 1.977459 35 H 8.023906 2.594957 4.540119 6.106446 5.794838 36 H 3.758412 6.094489 2.210369 3.374586 3.650853 37 H 2.421246 9.123631 7.679879 5.201569 5.084036 38 H 4.389919 10.834392 8.817843 7.141481 7.042919 39 H 6.744125 12.826359 10.473715 9.421854 9.312805 40 H 7.148041 11.598683 8.230819 9.033524 8.994714 41 H 4.957462 9.318767 5.955914 6.588359 6.583849 42 H 4.933132 6.228016 2.325287 3.301874 4.061719 43 H 3.922168 6.717919 3.885401 2.526789 3.470915 6 7 8 9 10 6 N 0.000000 7 N 2.261794 0.000000 8 N 2.187979 1.350359 0.000000 9 N 8.010635 6.935929 6.035500 0.000000 10 N 15.565029 14.363195 13.535292 7.600518 0.000000 11 C 1.358539 1.319741 2.079321 8.011471 15.523648 12 C 1.319101 2.206125 1.346601 6.798659 14.321013 13 C 3.592209 2.428361 1.439803 4.680815 12.118016 14 C 4.340116 3.387568 2.478725 3.777694 11.369398 15 C 4.482360 3.303455 2.947584 4.634585 12.045630 16 C 4.459018 3.848879 3.558398 5.557216 12.884019 17 C 5.166351 4.471631 4.547634 6.592279 13.660817 18 C 5.873922 4.696710 5.042005 6.832031 13.632231 19 C 5.850679 4.225252 4.600336 6.123690 12.876500 20 C 5.188766 3.492539 3.580114 5.033257 12.100253 21 C 5.767554 4.600680 3.769526 2.379231 9.927232 22 C 6.742496 5.841597 4.853959 1.339754 8.896755 23 C 8.465553 7.975255 6.820114 2.304749 7.768284 24 C 8.872190 8.023701 7.006943 1.339899 6.856303 25 C 10.294384 9.331329 8.369977 2.436602 5.385582 26 C 11.287534 10.494461 9.452627 3.715657 4.829069 27 C 12.606613 11.716466 10.720024 4.856596 3.506359 28 C 13.016471 11.902353 11.022692 5.057658 2.591629 29 C 12.172446 10.896292 10.115901 4.213562 3.509373 30 C 10.803486 9.575319 8.765589 2.829165 4.830526 31 C 14.420408 13.253569 12.404633 6.455584 1.161922 32 H 2.150990 2.098625 3.121540 8.959377 16.437718 33 H 2.149893 3.232480 2.133422 6.588462 14.014475 34 H 4.270320 4.206315 3.680735 5.766605 13.115911 35 H 6.715988 5.603699 6.057322 7.744509 14.280009 36 H 6.273802 4.754114 4.179266 2.555688 9.723290 37 H 9.184084 8.873839 7.666860 3.341675 7.706828 38 H 11.131470 10.551743 9.424190 4.074648 5.628270 39 H 13.403111 12.620431 11.575977 5.820349 3.487083 40 H 12.672546 11.243595 10.569245 4.852085 3.491898 41 H 10.210598 8.830596 8.126555 2.465269 5.650250 42 H 4.203614 2.492862 2.050356 4.786343 11.992180 43 H 3.979380 3.228302 2.077216 4.577063 11.841291 11 12 13 14 15 11 C 0.000000 12 C 2.086801 0.000000 13 C 3.463423 2.517586 0.000000 14 C 4.318350 3.260544 1.546980 0.000000 15 C 4.175174 3.768753 2.560450 1.565371 0.000000 16 C 4.334785 3.963091 3.591870 2.566881 1.398126 17 C 4.832711 4.964327 4.735335 3.838341 2.399928 18 C 5.234623 5.725731 5.118989 4.367376 2.802018 19 C 5.061510 5.557978 4.438013 3.854134 2.415118 20 C 4.525734 4.648472 3.161491 2.586756 1.395430 21 C 5.669849 4.643015 2.497974 1.475823 2.422409 22 C 6.832862 5.523507 3.577983 2.567652 3.606501 23 C 8.824782 7.183538 5.641322 4.730231 5.831281 24 C 9.024885 7.610145 5.688940 4.790010 5.748487 25 C 10.387862 9.035090 7.007573 6.158524 7.022517 26 C 11.494048 10.000754 8.123422 7.292149 8.232497 27 C 12.759896 11.323688 9.359047 8.551410 9.427539 28 C 13.026346 11.765606 9.620641 8.835200 9.578818 29 C 12.067810 10.963804 8.704852 7.931882 8.567270 30 C 10.724967 9.594006 7.364647 6.558928 7.236980 31 C 14.399744 13.173475 10.992794 10.229573 10.932449 32 H 1.081609 3.130872 4.450691 5.275737 4.927675 33 H 3.147305 1.080306 2.848084 3.369292 4.163111 34 H 4.476992 3.730035 3.826402 2.795018 2.179998 35 H 6.034826 6.690910 6.195625 5.450769 3.885853 36 H 5.948775 5.251313 2.900423 2.193724 2.666799 37 H 9.651427 7.902105 6.553881 5.676088 6.792661 38 H 11.464785 9.833137 8.163788 7.338124 8.372212 39 H 13.626713 12.107378 10.238273 9.439144 10.360428 40 H 12.459874 11.506082 9.159243 8.426455 8.938791 41 H 10.021247 9.052693 6.731663 5.947170 6.499458 42 H 3.740761 3.332678 1.088031 2.175487 2.830888 43 H 4.104091 2.769351 1.092955 2.151285 3.492993 16 17 18 19 20 16 C 0.000000 17 C 1.386785 0.000000 18 C 2.432200 1.397237 0.000000 19 C 2.784248 2.384006 1.379309 0.000000 20 C 2.398484 2.733135 2.381838 1.366452 0.000000 21 C 3.540246 4.673302 4.972529 4.255669 2.987611 22 C 4.477537 5.645215 6.063853 5.461975 4.278558 23 C 6.412229 7.597486 8.194603 7.758683 6.645576 24 C 6.522163 7.600501 7.965385 7.362840 6.288593 25 C 7.825965 8.813804 9.057545 8.396240 7.400560 26 C 8.947464 9.971361 10.308762 9.716417 8.712346 27 C 10.171832 11.132018 11.377821 10.742983 9.795818 28 C 10.408747 11.267102 11.341659 10.615154 9.749660 29 C 9.468864 10.263134 10.222791 9.425923 8.602177 30 C 8.143896 8.996274 9.024694 8.244774 7.352171 31 C 11.768055 12.577920 12.590799 11.845816 11.032918 32 H 4.990173 5.227561 5.481840 5.381376 5.082506 33 H 4.290022 5.434868 6.343529 6.226719 5.234102 34 H 1.083590 2.128322 3.397824 3.866247 3.399648 35 H 3.397550 2.142872 1.089463 2.174676 3.385440 36 H 3.943064 4.856769 4.844350 3.891572 2.681925 37 H 7.267269 8.456896 9.133170 8.769427 7.673239 38 H 8.992616 10.085559 10.561641 10.056159 9.008962 39 H 11.054023 12.038333 12.344683 11.751947 10.793632 40 H 9.885203 10.581314 10.400031 9.540473 8.807889 41 H 7.477824 8.262024 8.176414 7.323453 6.469549 42 H 4.062754 5.019521 5.105510 4.178778 2.923096 43 H 4.455673 5.692057 6.160772 5.488664 4.176994 21 22 23 24 25 21 C 0.000000 22 C 1.383709 0.000000 23 C 3.794472 2.426256 0.000000 24 C 3.530254 2.223929 1.400591 0.000000 25 C 4.806957 3.604347 2.551992 1.470971 0.000000 26 C 6.024856 4.729737 3.019316 2.507558 1.400914 27 C 7.222312 5.986305 4.403563 3.776334 2.420766 28 C 7.415873 6.330017 5.215808 4.264704 2.793955 29 C 6.471207 5.546242 4.967573 3.756218 2.421025 30 C 5.105677 4.162223 3.792156 2.477777 1.401486 31 C 8.795430 7.743883 6.620231 5.694390 4.223661 32 H 6.597107 7.811696 9.861393 10.016397 11.359641 33 H 4.654004 5.287040 6.634791 7.234325 8.679710 34 H 3.871617 4.585351 6.222740 6.563535 7.932047 35 H 6.002001 7.048639 9.123404 8.860515 9.888671 36 H 1.085183 2.090684 4.461874 3.871137 4.926876 37 H 4.840933 3.489160 1.081553 2.236021 2.940432 38 H 6.208337 4.845509 2.714495 2.745936 2.166466 39 H 8.158163 6.876100 5.058740 4.653122 3.404703 40 H 6.952096 6.187975 5.913097 4.624610 3.405379 41 H 4.473756 3.771336 4.064852 2.666673 2.148212 42 H 2.699101 3.902265 6.113953 5.920816 7.114218 43 H 2.777497 3.504914 5.240422 5.410579 6.724142 26 27 28 29 30 26 C 0.000000 27 C 1.385456 0.000000 28 C 2.409688 1.400858 0.000000 29 C 2.790694 2.428034 1.401347 0.000000 30 C 2.416717 2.790137 2.409257 1.384778 0.000000 31 C 3.715890 2.449912 1.429707 2.452009 3.716542 32 H 12.497753 13.747055 13.964548 12.961982 11.633514 33 H 9.531638 10.882948 11.441084 10.749426 9.380313 34 H 8.938322 10.218351 10.596169 9.769948 8.425045 35 H 11.135522 12.156921 12.066077 10.930696 9.789201 36 H 6.253645 7.324506 7.312549 6.220217 4.922028 37 H 2.886956 4.219811 5.267120 5.304487 4.315099 38 H 1.084714 2.129555 3.385340 3.875284 3.407444 39 H 2.147806 1.084419 2.157470 3.409823 3.874540 40 H 3.875250 3.409762 2.157834 1.084573 2.147759 41 H 3.395418 3.874251 3.396054 2.146577 1.084186 42 H 8.315216 9.464938 9.576146 8.558737 7.272955 43 H 7.730214 8.980329 9.340547 8.532678 7.208572 31 32 33 34 35 31 C 0.000000 32 H 15.323902 0.000000 33 H 12.859751 4.163143 0.000000 34 H 11.982451 5.205710 3.830674 0.000000 35 H 13.270475 6.135535 7.330100 4.263844 0.000000 36 H 8.629343 6.781409 5.432194 4.510894 5.820181 37 H 6.598858 10.703555 7.247886 6.968139 10.045384 38 H 4.577555 12.498777 9.260174 8.853576 11.418385 39 H 2.671238 14.633255 11.600767 11.032224 13.124985 40 H 2.674175 13.303512 11.378795 10.287003 11.048636 41 H 4.595630 10.883808 8.950652 7.873542 8.927825 42 H 10.898794 4.582484 3.831916 4.531528 6.144375 43 H 10.714608 5.131386 2.764644 4.508830 7.244480 36 37 38 39 40 36 H 0.000000 37 H 5.540401 0.000000 38 H 6.609252 2.216400 0.000000 39 H 8.326052 4.663337 2.452503 0.000000 40 H 6.543497 6.329579 4.959804 4.304122 0.000000 41 H 4.111706 4.797679 4.300867 4.958666 2.480147 42 H 2.674829 7.090173 8.485481 10.397068 8.897468 43 H 3.320424 6.072112 7.688416 9.801049 9.065550 41 42 43 41 H 0.000000 42 H 6.534640 0.000000 43 H 6.697018 1.782977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3171199 0.0584773 0.0553796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4245019235 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.002401 -0.001571 0.000987 Rot= 1.000000 0.000030 -0.000008 -0.000093 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 3.77D-15 for 1770. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3201 1117. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1770. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2496 1709. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570823 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009644 0.000035070 0.000005461 2 9 -0.000012296 -0.000006756 -0.000019443 3 9 -0.000017694 -0.000017337 -0.000015267 4 8 0.000060024 0.000100437 -0.000032384 5 1 -0.000043719 -0.000007699 0.000005343 6 7 0.000026586 0.000020916 -0.000019376 7 7 0.000023810 0.000004335 0.000018416 8 7 0.000002887 0.000001600 -0.000038968 9 7 -0.000011425 0.000006980 0.000011948 10 7 0.000034400 -0.000002553 -0.000010961 11 6 -0.000040004 -0.000025001 -0.000005414 12 6 -0.000010646 0.000014590 0.000044568 13 6 -0.000025355 0.000012394 0.000001437 14 6 -0.000000438 -0.000150708 0.000062714 15 6 -0.000015295 0.000072995 -0.000014900 16 6 -0.000004294 -0.000022986 -0.000000384 17 6 0.000016089 0.000044212 0.000032144 18 6 0.000005707 -0.000045293 -0.000001872 19 6 -0.000031436 0.000016091 -0.000032789 20 6 0.000044997 -0.000027065 0.000051962 21 6 0.000012861 0.000026832 -0.000052316 22 6 -0.000002683 -0.000047409 0.000015788 23 6 0.000017697 -0.000007041 0.000002668 24 6 -0.000015414 0.000011377 0.000006730 25 6 0.000007017 0.000011135 -0.000009165 26 6 -0.000006060 0.000013632 -0.000008556 27 6 0.000005501 0.000021334 -0.000007921 28 6 0.000030968 -0.000006603 -0.000015384 29 6 0.000000735 -0.000013384 0.000019700 30 6 0.000010310 -0.000024289 -0.000012677 31 6 -0.000063130 0.000008348 0.000027615 32 1 0.000001548 0.000001891 -0.000006575 33 1 -0.000003360 -0.000012315 -0.000001542 34 1 -0.000007171 -0.000004402 -0.000007483 35 1 -0.000005002 0.000006017 0.000001391 36 1 0.000005098 0.000005400 0.000007577 37 1 0.000006071 -0.000009326 0.000000564 38 1 -0.000001187 -0.000010060 -0.000003788 39 1 0.000001612 -0.000002210 0.000007239 40 1 0.000000494 0.000004191 0.000003588 41 1 0.000000568 0.000003483 -0.000004560 42 1 -0.000000010 0.000011163 -0.000002880 43 1 0.000011284 -0.000011984 -0.000002248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150708 RMS 0.000026902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092316 RMS 0.000012467 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= -1.93D-07 DEPred=-2.38D-07 R= 8.12D-01 Trust test= 8.12D-01 RLast= 7.08D-03 DXMaxT set to 1.23D-01 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00190 0.00246 0.00897 0.01152 0.01198 Eigenvalues --- 0.01356 0.01477 0.01572 0.01721 0.01734 Eigenvalues --- 0.01796 0.01839 0.01989 0.02032 0.02050 Eigenvalues --- 0.02074 0.02079 0.02113 0.02138 0.02147 Eigenvalues --- 0.02180 0.02181 0.02199 0.02212 0.02215 Eigenvalues --- 0.02259 0.02295 0.02303 0.02348 0.02358 Eigenvalues --- 0.02463 0.02517 0.02524 0.03310 0.03939 Eigenvalues --- 0.04512 0.05522 0.06631 0.07114 0.07585 Eigenvalues --- 0.08043 0.08398 0.09396 0.12425 0.13077 Eigenvalues --- 0.15767 0.15850 0.15990 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16062 0.16154 Eigenvalues --- 0.16319 0.17475 0.20531 0.22024 0.22196 Eigenvalues --- 0.22939 0.23262 0.23523 0.23627 0.23751 Eigenvalues --- 0.23872 0.24206 0.24572 0.24911 0.24977 Eigenvalues --- 0.25008 0.25240 0.25289 0.25860 0.26177 Eigenvalues --- 0.27384 0.27993 0.29819 0.32642 0.34372 Eigenvalues --- 0.34497 0.34587 0.34956 0.35124 0.35319 Eigenvalues --- 0.35368 0.35397 0.35448 0.35520 0.35680 Eigenvalues --- 0.35798 0.35862 0.36180 0.36417 0.38181 Eigenvalues --- 0.39992 0.41094 0.41715 0.42445 0.42596 Eigenvalues --- 0.43721 0.44422 0.45109 0.45539 0.46054 Eigenvalues --- 0.46655 0.46758 0.46897 0.47389 0.48410 Eigenvalues --- 0.49037 0.50024 0.51789 0.52327 0.52763 Eigenvalues --- 0.53948 0.54324 0.55665 0.56979 0.57260 Eigenvalues --- 0.60164 0.65653 1.26989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.95647079D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02136 0.42904 -0.28913 -0.19492 -0.00465 RFO-DIIS coefs: 0.01161 0.02051 0.00619 Iteration 1 RMS(Cart)= 0.00131088 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34631 -0.00003 -0.00005 -0.00007 -0.00012 3.34619 R2 3.18944 -0.00000 -0.00009 -0.00000 -0.00009 3.18935 R3 2.53975 0.00002 0.00002 0.00003 0.00005 2.53981 R4 2.58403 -0.00003 -0.00005 0.00001 -0.00004 2.58399 R5 1.82601 0.00004 -0.00013 0.00011 -0.00001 1.82600 R6 2.66003 -0.00009 0.00011 -0.00023 -0.00011 2.65992 R7 2.56727 -0.00002 0.00004 -0.00004 0.00000 2.56727 R8 2.49274 0.00002 0.00002 0.00005 0.00006 2.49280 R9 2.55181 -0.00001 -0.00001 0.00001 0.00000 2.55181 R10 2.49395 0.00001 -0.00001 0.00002 0.00001 2.49396 R11 2.54471 -0.00002 -0.00002 -0.00003 -0.00006 2.54465 R12 2.72083 0.00000 0.00005 0.00000 0.00005 2.72088 R13 2.53177 0.00001 -0.00001 0.00002 0.00001 2.53178 R14 2.53204 -0.00001 0.00006 -0.00005 0.00001 2.53205 R15 2.19571 -0.00002 0.00002 -0.00002 -0.00000 2.19571 R16 2.04394 0.00001 -0.00002 0.00003 0.00001 2.04395 R17 2.04148 0.00001 -0.00003 0.00004 0.00001 2.04149 R18 2.92337 -0.00000 -0.00003 0.00001 -0.00001 2.92335 R19 2.05608 0.00001 -0.00002 0.00002 0.00001 2.05609 R20 2.06539 0.00001 -0.00004 0.00005 0.00001 2.06540 R21 2.95812 0.00002 -0.00001 0.00002 0.00001 2.95813 R22 2.78890 -0.00001 -0.00009 0.00003 -0.00006 2.78884 R23 2.64208 0.00002 -0.00001 0.00003 0.00002 2.64209 R24 2.63698 -0.00003 0.00006 -0.00006 0.00000 2.63698 R25 2.62064 -0.00000 -0.00001 -0.00000 -0.00001 2.62063 R26 2.04769 0.00000 -0.00001 0.00002 0.00001 2.04770 R27 2.64040 -0.00003 0.00005 -0.00009 -0.00004 2.64036 R28 2.60652 -0.00001 0.00004 -0.00000 0.00004 2.60655 R29 2.05879 0.00000 -0.00001 0.00002 0.00001 2.05880 R30 2.58222 0.00004 -0.00001 0.00007 0.00006 2.58228 R31 2.61483 0.00003 -0.00001 0.00004 0.00003 2.61486 R32 2.05070 0.00001 0.00001 0.00001 0.00002 2.05072 R33 2.64673 0.00001 0.00001 0.00003 0.00005 2.64678 R34 2.04384 0.00001 -0.00001 0.00002 0.00001 2.04385 R35 2.77973 -0.00002 0.00002 -0.00006 -0.00004 2.77970 R36 2.64734 -0.00001 0.00002 -0.00003 -0.00001 2.64733 R37 2.64842 -0.00002 0.00000 -0.00004 -0.00004 2.64839 R38 2.61813 0.00001 0.00002 0.00001 0.00003 2.61816 R39 2.04981 0.00001 -0.00004 0.00004 -0.00000 2.04981 R40 2.64724 -0.00001 0.00000 -0.00003 -0.00003 2.64721 R41 2.04925 0.00001 -0.00002 0.00002 -0.00000 2.04925 R42 2.64816 -0.00001 0.00002 -0.00003 -0.00001 2.64815 R43 2.70175 0.00002 -0.00003 0.00006 0.00003 2.70179 R44 2.61685 0.00002 -0.00000 0.00003 0.00003 2.61688 R45 2.04955 0.00000 -0.00003 0.00002 -0.00001 2.04954 R46 2.04881 0.00001 -0.00001 0.00002 0.00001 2.04882 A1 1.55447 0.00001 0.00001 0.00003 0.00003 1.55450 A2 1.90331 -0.00000 0.00010 -0.00006 0.00004 1.90335 A3 1.78706 0.00000 -0.00009 0.00010 0.00001 1.78707 A4 1.78521 -0.00000 -0.00006 0.00007 0.00002 1.78523 A5 1.91587 0.00001 0.00003 -0.00001 0.00002 1.91588 A6 2.11116 0.00001 -0.00000 0.00006 0.00006 2.11122 A7 2.25532 -0.00002 -0.00002 -0.00005 -0.00008 2.25525 A8 1.95797 0.00000 0.00001 -0.00001 0.00000 1.95797 A9 2.01111 0.00000 0.00008 -0.00011 -0.00003 2.01108 A10 2.15109 -0.00000 -0.00005 0.00004 -0.00000 2.15108 A11 2.12097 0.00000 -0.00003 0.00006 0.00003 2.12100 A12 1.92551 -0.00001 0.00004 -0.00006 -0.00002 1.92549 A13 2.21645 -0.00000 0.00005 -0.00002 0.00003 2.21648 A14 2.14122 0.00001 -0.00009 0.00007 -0.00001 2.14121 A15 1.95698 0.00000 0.00001 -0.00002 -0.00001 1.95698 A16 1.87790 0.00000 -0.00003 0.00000 -0.00003 1.87787 A17 1.91001 -0.00001 0.00004 -0.00009 -0.00005 1.90996 A18 1.92126 -0.00000 0.00009 -0.00003 0.00006 1.92132 A19 1.88352 0.00001 -0.00001 0.00006 0.00005 1.88357 A20 1.91414 0.00000 -0.00010 0.00008 -0.00002 1.91412 A21 1.83758 -0.00000 0.00001 0.00001 0.00002 1.83761 A22 1.95210 -0.00000 0.00019 -0.00019 -0.00001 1.95209 A23 1.95703 0.00003 -0.00023 0.00036 0.00013 1.95716 A24 1.93217 -0.00000 0.00009 -0.00008 0.00001 1.93218 A25 1.94491 -0.00000 0.00000 0.00002 0.00002 1.94493 A26 1.84242 -0.00002 -0.00004 -0.00012 -0.00016 1.84225 A27 2.09312 -0.00000 0.00009 -0.00009 -0.00001 2.09311 A28 2.12354 -0.00001 0.00000 0.00004 0.00004 2.12358 A29 2.06498 0.00001 -0.00008 0.00006 -0.00003 2.06495 A30 2.07745 -0.00001 0.00008 -0.00008 0.00000 2.07745 A31 2.13625 0.00002 0.00002 0.00006 0.00008 2.13633 A32 2.06759 -0.00000 -0.00009 0.00001 -0.00007 2.06752 A33 2.06594 0.00000 -0.00004 0.00003 -0.00001 2.06593 A34 2.09043 -0.00001 0.00009 -0.00007 0.00002 2.09045 A35 2.12521 0.00001 -0.00006 0.00006 -0.00000 2.12521 A36 2.06513 0.00001 0.00002 0.00004 0.00006 2.06519 A37 2.06821 0.00000 -0.00006 0.00002 -0.00004 2.06817 A38 2.14792 -0.00001 0.00004 -0.00006 -0.00002 2.14789 A39 2.10013 -0.00000 -0.00004 -0.00006 -0.00010 2.10003 A40 2.05590 -0.00000 -0.00003 0.00000 -0.00002 2.05587 A41 2.09798 0.00001 -0.00003 -0.00001 -0.00003 2.09795 A42 2.12853 -0.00001 0.00005 0.00001 0.00006 2.12858 A43 2.22957 0.00003 -0.00004 0.00013 0.00009 2.22966 A44 2.04294 -0.00001 0.00001 -0.00003 -0.00002 2.04292 A45 2.01062 -0.00002 0.00002 -0.00009 -0.00007 2.01055 A46 1.96684 -0.00000 0.00000 -0.00000 0.00000 1.96684 A47 2.19011 0.00002 -0.00004 0.00008 0.00004 2.19015 A48 2.12498 -0.00002 0.00004 -0.00007 -0.00003 2.12495 A49 1.94750 -0.00001 0.00005 -0.00004 0.00001 1.94751 A50 2.10030 -0.00000 -0.00007 0.00001 -0.00006 2.10024 A51 2.23534 0.00001 0.00002 0.00003 0.00006 2.23540 A52 1.99794 -0.00000 -0.00007 0.00002 -0.00005 1.99789 A53 2.09644 -0.00001 0.00004 -0.00005 -0.00001 2.09643 A54 2.18875 0.00001 0.00003 0.00003 0.00006 2.18881 A55 2.12288 0.00000 -0.00001 0.00001 -0.00000 2.12288 A56 2.08042 0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07988 -0.00000 0.00001 -0.00001 0.00000 2.07988 A58 2.10548 0.00000 -0.00001 -0.00000 -0.00001 2.10548 A59 2.10767 -0.00000 0.00004 -0.00002 0.00002 2.10769 A60 2.07001 0.00000 -0.00003 0.00002 -0.00001 2.07000 A61 2.08961 0.00001 -0.00003 0.00003 0.00000 2.08961 A62 2.10025 -0.00000 -0.00002 0.00001 -0.00001 2.10024 A63 2.09333 -0.00001 0.00004 -0.00004 0.00001 2.09334 A64 2.09619 -0.00001 0.00005 -0.00004 0.00001 2.09619 A65 2.09232 0.00001 -0.00002 0.00003 0.00000 2.09232 A66 2.09468 0.00000 -0.00002 0.00002 -0.00001 2.09467 A67 2.08922 0.00000 -0.00004 0.00003 -0.00001 2.08921 A68 2.09300 -0.00000 0.00005 -0.00004 0.00001 2.09300 A69 2.10097 0.00000 -0.00001 0.00001 0.00000 2.10097 A70 2.10599 -0.00000 0.00001 -0.00001 0.00001 2.10600 A71 2.07765 0.00000 0.00003 -0.00001 0.00002 2.07767 A72 2.09954 0.00000 -0.00004 0.00002 -0.00003 2.09952 A73 3.14095 0.00000 -0.00015 0.00013 -0.00002 3.14093 A74 3.14061 0.00005 0.00050 0.00044 0.00094 3.14155 D1 -0.00524 -0.00000 0.00014 -0.00025 -0.00010 -0.00535 D2 3.08298 -0.00000 0.00020 -0.00012 0.00007 3.08305 D3 -0.00065 0.00001 -0.00018 0.00035 0.00017 -0.00048 D4 3.13240 0.00000 0.00006 0.00012 0.00018 3.13258 D5 -2.86961 0.00000 0.00107 -0.00029 0.00078 -2.86884 D6 -0.77006 -0.00000 0.00128 -0.00049 0.00079 -0.76927 D7 1.29579 -0.00001 0.00119 -0.00053 0.00067 1.29646 D8 0.00238 0.00002 -0.00009 0.00038 0.00029 0.00267 D9 3.13703 -0.00000 0.00004 -0.00008 -0.00004 3.13699 D10 -0.00533 -0.00001 0.00007 -0.00023 -0.00017 -0.00550 D11 3.13682 -0.00001 0.00014 -0.00023 -0.00009 3.13673 D12 -0.00477 0.00001 -0.00002 0.00018 0.00017 -0.00461 D13 -3.10629 0.00001 0.00002 0.00017 0.00019 -3.10610 D14 0.00146 -0.00002 0.00007 -0.00035 -0.00029 0.00118 D15 -3.13331 0.00000 -0.00006 0.00010 0.00004 -3.13328 D16 0.00671 -0.00000 -0.00003 0.00004 0.00000 0.00671 D17 -3.13541 -0.00000 -0.00010 0.00003 -0.00007 -3.13548 D18 3.10394 0.00000 -0.00008 0.00006 -0.00002 3.10392 D19 -0.03818 -0.00000 -0.00015 0.00005 -0.00010 -0.03827 D20 1.78271 -0.00000 -0.00001 -0.00003 -0.00004 1.78267 D21 -0.33233 0.00000 -0.00011 0.00002 -0.00009 -0.33242 D22 -2.41110 0.00000 0.00001 -0.00002 -0.00001 -2.41111 D23 -1.31020 -0.00000 0.00004 -0.00005 -0.00001 -1.31020 D24 2.85795 -0.00000 -0.00006 0.00000 -0.00006 2.85789 D25 0.77918 0.00000 0.00006 -0.00004 0.00002 0.77919 D26 0.00991 0.00000 -0.00007 0.00007 0.00000 0.00991 D27 -3.08058 -0.00000 -0.00012 -0.00005 -0.00017 -3.08075 D28 -0.01062 0.00000 -0.00007 0.00020 0.00013 -0.01048 D29 -3.14136 0.00000 -0.00003 0.00003 0.00000 -3.14135 D30 1.14600 -0.00002 0.00009 -0.00014 -0.00004 1.14596 D31 -0.96663 -0.00001 -0.00018 0.00013 -0.00005 -0.96668 D32 -3.01151 0.00002 -0.00018 0.00032 0.00014 -3.01137 D33 -3.04730 -0.00001 0.00012 -0.00016 -0.00005 -3.04734 D34 1.12325 -0.00001 -0.00016 0.00011 -0.00005 1.12320 D35 -0.92163 0.00002 -0.00016 0.00030 0.00014 -0.92149 D36 -0.95879 -0.00001 0.00004 -0.00005 -0.00001 -0.95880 D37 -3.07142 -0.00000 -0.00023 0.00022 -0.00001 -3.07144 D38 1.16688 0.00002 -0.00024 0.00041 0.00017 1.16705 D39 -0.04815 0.00001 0.00023 0.00011 0.00034 -0.04780 D40 -3.12890 0.00001 0.00013 0.00007 0.00020 -3.12870 D41 1.99523 0.00000 0.00042 -0.00005 0.00037 1.99559 D42 -1.08553 0.00000 0.00031 -0.00008 0.00023 -1.08530 D43 -2.18103 -0.00001 0.00044 -0.00015 0.00029 -2.18073 D44 1.02140 -0.00001 0.00034 -0.00018 0.00016 1.02156 D45 0.09698 -0.00000 -0.00059 -0.00008 -0.00067 0.09631 D46 -3.03264 0.00000 -0.00051 0.00002 -0.00049 -3.03313 D47 -1.95790 -0.00001 -0.00045 -0.00035 -0.00080 -1.95870 D48 1.19566 -0.00001 -0.00037 -0.00025 -0.00062 1.19505 D49 2.22669 -0.00000 -0.00053 -0.00018 -0.00072 2.22597 D50 -0.90293 0.00000 -0.00045 -0.00008 -0.00053 -0.90346 D51 -3.10632 0.00000 -0.00024 0.00011 -0.00013 -3.10644 D52 -0.03180 -0.00000 0.00005 -0.00005 0.00000 -0.03180 D53 -0.02353 0.00000 -0.00013 0.00014 0.00001 -0.02352 D54 3.05098 -0.00000 0.00015 -0.00001 0.00014 3.05112 D55 0.06013 -0.00000 0.00047 -0.00025 0.00022 0.06036 D56 -3.12386 -0.00000 0.00046 -0.00018 0.00027 -3.12359 D57 -3.02157 0.00000 0.00036 -0.00028 0.00009 -3.02148 D58 0.07762 -0.00000 0.00035 -0.00021 0.00013 0.07776 D59 3.14032 -0.00000 0.00006 -0.00025 -0.00020 3.14013 D60 -0.06220 -0.00000 -0.00019 0.00006 -0.00013 -0.06233 D61 0.06315 -0.00000 -0.00022 -0.00011 -0.00033 0.06282 D62 -3.13937 0.00000 -0.00047 0.00020 -0.00026 -3.13963 D63 -3.10841 0.00000 0.00006 0.00012 0.00018 -3.10823 D64 0.09777 0.00000 0.00009 0.00017 0.00026 0.09804 D65 0.09495 -0.00000 0.00031 -0.00020 0.00011 0.09506 D66 -2.98206 0.00000 0.00034 -0.00014 0.00020 -2.98186 D67 -0.04077 0.00000 -0.00010 0.00013 0.00003 -0.04073 D68 3.03309 0.00000 -0.00014 0.00008 -0.00006 3.03303 D69 3.05309 -0.00000 -0.00025 0.00014 -0.00011 3.05299 D70 -0.04510 0.00000 -0.00023 0.00007 -0.00016 -0.04526 D71 0.08277 0.00000 -0.00002 0.00011 0.00009 0.08287 D72 -3.11673 0.00001 0.00004 0.00025 0.00029 -3.11644 D73 -3.07060 0.00000 -0.00010 0.00001 -0.00009 -3.07069 D74 0.01308 0.00001 -0.00004 0.00015 0.00011 0.01319 D75 0.00653 -0.00001 0.00018 -0.00040 -0.00021 0.00632 D76 3.13661 -0.00000 0.00014 -0.00022 -0.00008 3.13653 D77 -3.12571 -0.00000 -0.00008 -0.00014 -0.00022 -3.12592 D78 0.00437 -0.00000 -0.00012 0.00004 -0.00008 0.00429 D79 -3.06614 -0.00001 -0.00094 -0.00030 -0.00125 -3.06739 D80 0.07519 -0.00001 -0.00095 -0.00027 -0.00122 0.07398 D81 0.08757 -0.00001 -0.00090 -0.00049 -0.00139 0.08617 D82 -3.05428 -0.00001 -0.00090 -0.00046 -0.00136 -3.05564 D83 -3.13870 -0.00000 -0.00003 0.00001 -0.00002 -3.13872 D84 0.00945 -0.00000 -0.00011 -0.00002 -0.00013 0.00932 D85 0.00315 -0.00000 -0.00003 -0.00002 -0.00005 0.00309 D86 -3.13189 -0.00000 -0.00011 -0.00005 -0.00016 -3.13205 D87 3.13903 0.00000 0.00003 -0.00001 0.00002 3.13905 D88 -0.00140 0.00000 0.00004 -0.00002 0.00002 -0.00138 D89 -0.00281 0.00000 0.00002 0.00002 0.00005 -0.00276 D90 3.13994 0.00000 0.00004 0.00001 0.00005 3.14000 D91 -0.00120 0.00000 0.00002 0.00001 0.00003 -0.00117 D92 -3.14056 -0.00000 -0.00002 0.00000 -0.00002 -3.14058 D93 3.13397 0.00000 0.00010 0.00004 0.00014 3.13412 D94 -0.00538 0.00000 0.00006 0.00003 0.00009 -0.00530 D95 -0.00112 -0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D96 3.14142 -0.00000 -0.00002 -0.00002 -0.00005 3.14137 D97 3.13825 0.00000 0.00004 0.00001 0.00005 3.13830 D98 -0.00239 -0.00000 0.00002 -0.00001 0.00000 -0.00239 D99 0.00145 0.00000 -0.00000 0.00000 -0.00000 0.00145 D100 -3.14094 -0.00000 0.00001 -0.00001 -0.00001 -3.14095 D101 -3.14109 0.00000 0.00002 0.00002 0.00004 -3.14105 D102 -0.00030 0.00000 0.00003 0.00001 0.00004 -0.00027 D103 0.00053 -0.00000 -0.00001 -0.00001 -0.00002 0.00051 D104 3.14095 -0.00000 -0.00002 -0.00000 -0.00003 3.14092 D105 -3.14025 0.00000 -0.00002 0.00000 -0.00001 -3.14027 D106 0.00016 0.00000 -0.00003 0.00001 -0.00002 0.00015 Item Value Threshold Converged? Maximum Force 0.000092 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.007323 0.000006 NO RMS Displacement 0.001311 0.000004 NO Predicted change in Energy=-1.255263D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189291 5.350801 7.721668 2 9 0 -0.345064 7.418086 1.482539 3 9 0 2.973046 10.155070 4.811857 4 8 0 2.739555 5.924361 5.047587 5 1 0 1.792656 5.739718 4.992995 6 7 0 5.143025 6.093593 1.611005 7 7 0 4.906653 8.152151 2.517705 8 7 0 4.749709 7.196824 3.459083 9 7 0 1.889892 7.720798 8.748454 10 7 0 -0.112027 9.160698 15.937786 11 6 0 5.140566 7.440200 1.431363 12 6 0 4.888827 5.979551 2.900383 13 6 0 4.428049 7.542819 4.819205 14 6 0 2.931840 7.315673 5.139959 15 6 0 2.024774 8.097290 4.131639 16 6 0 1.203055 7.395819 3.244227 17 6 0 0.438780 8.105806 2.330469 18 6 0 0.412235 9.502742 2.321757 19 6 0 1.257929 10.178759 3.176363 20 6 0 2.061899 9.489195 4.039734 21 6 0 2.581047 7.838137 6.474851 22 6 0 2.212679 7.116968 7.596864 23 6 0 1.748357 5.498849 9.344042 24 6 0 1.637101 6.841409 9.727285 25 6 0 1.264385 7.316819 11.068467 26 6 0 1.078921 6.430101 12.137055 27 6 0 0.724597 6.900243 13.391229 28 6 0 0.551257 8.275442 13.594070 29 6 0 0.736977 9.171365 12.532664 30 6 0 1.090691 8.690831 11.283012 31 6 0 0.185369 8.764208 14.886875 32 1 0 5.322400 7.911191 0.474810 33 1 0 4.797575 5.063982 3.466489 34 1 0 1.185288 6.313208 3.201605 35 1 0 -0.316688 10.004841 1.686535 36 1 0 2.599984 8.915477 6.603782 37 1 0 1.581223 4.616887 9.947351 38 1 0 1.215240 5.362479 12.002136 39 1 0 0.583193 6.209576 14.215210 40 1 0 0.602578 10.235539 12.693173 41 1 0 1.236207 9.375359 10.454934 42 1 0 4.685939 8.590170 4.961913 43 1 0 5.015993 6.922964 5.500868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044384 0.000000 3 F 5.671179 5.439237 0.000000 4 O 2.789707 4.945266 4.243699 0.000000 5 H 2.784642 4.439602 4.573999 0.966277 0.000000 6 N 6.827627 5.647116 5.608017 4.197071 4.773684 7 N 6.504832 5.402865 3.607444 4.007451 4.652297 8 N 5.304071 5.469223 3.706447 2.860634 3.635960 9 N 2.600157 7.607902 4.753493 4.200657 4.247070 10 N 9.344302 14.561770 11.588475 11.713318 11.624085 11 C 7.255587 5.485913 4.847308 4.597793 5.175457 12 C 5.561260 5.610105 4.975832 3.038569 3.744706 13 C 4.270980 5.825076 2.990141 2.350016 3.197917 14 C 3.328261 4.911752 2.858588 1.407570 1.950121 15 C 4.523116 3.618726 2.365666 2.464040 2.520706 16 C 5.020183 2.345360 3.633702 2.788930 2.479615 17 C 6.302330 1.344007 4.096251 4.175524 3.810564 18 C 7.039572 2.371409 3.630962 5.064719 4.816786 19 C 6.695999 3.613855 2.370027 4.878175 4.826093 20 C 5.540683 4.077035 1.367388 3.766036 3.878115 21 C 2.809780 5.801875 2.878783 2.392644 2.687158 22 C 1.770725 6.634583 4.191001 2.863341 2.975461 23 C 1.687732 8.358775 6.612183 4.429792 4.357934 24 C 2.559165 8.499257 6.076720 4.894482 4.863273 25 C 3.990206 9.720627 7.079574 6.353429 6.299022 26 C 4.679044 10.794561 8.433364 7.298906 7.212741 27 C 6.057229 11.967841 9.447489 8.638793 8.545051 28 C 6.761789 12.174877 9.301899 9.130093 9.052594 29 C 6.312814 11.240555 8.098058 8.401174 8.350885 30 C 5.004587 9.986518 6.896601 7.018022 6.983275 31 C 8.185795 13.482196 10.545693 10.554628 10.469946 32 H 8.299935 5.777441 5.418896 5.615057 6.130936 33 H 4.999196 5.993713 5.572979 2.734149 3.437496 34 H 4.729188 2.553022 4.533088 2.444300 1.976580 35 H 8.022646 2.594942 4.540105 6.106358 5.794246 36 H 3.758357 6.094474 2.210602 3.374610 3.651281 37 H 2.421165 9.121970 7.679970 5.201818 5.084397 38 H 4.389911 10.831528 8.818102 7.141778 7.042995 39 H 6.744119 12.823536 10.473843 9.422131 9.313046 40 H 7.148019 11.598033 8.230476 9.033709 8.995634 41 H 4.957437 9.318541 5.955576 6.588539 6.584854 42 H 4.933864 6.228228 2.324958 3.301861 4.061666 43 H 3.923505 6.718114 3.885212 2.526825 3.471010 6 7 8 9 10 6 N 0.000000 7 N 2.261777 0.000000 8 N 2.187969 1.350361 0.000000 9 N 8.010858 6.936075 6.035772 0.000000 10 N 15.565325 14.363248 13.535557 7.600493 0.000000 11 C 1.358539 1.319745 2.079339 8.011581 15.523728 12 C 1.319135 2.206116 1.346571 6.798932 14.321386 13 C 3.592213 2.428425 1.439829 4.681123 12.118278 14 C 4.340085 3.387595 2.478733 3.777700 11.369358 15 C 4.482398 3.303486 2.947617 4.634104 12.044993 16 C 4.459436 3.849222 3.558724 5.556426 12.882960 17 C 5.166871 4.472035 4.547981 6.591243 13.659255 18 C 5.874338 4.697051 5.042267 6.830902 13.630410 19 C 5.850889 4.225418 4.600478 6.122838 12.875059 20 C 5.188659 3.492404 3.580006 5.032778 12.099483 21 C 5.767510 4.600658 3.769514 2.379229 9.927182 22 C 6.742755 5.841829 4.854290 1.339761 8.896744 23 C 8.466248 7.975821 6.820848 2.304738 7.768373 24 C 8.872696 8.024092 7.007496 1.339903 6.856301 25 C 10.294840 9.331636 8.370460 2.436580 5.385598 26 C 11.288397 10.495184 9.453557 3.715669 4.829086 27 C 12.607413 11.717098 10.720867 4.856602 3.506358 28 C 13.016860 11.902543 11.023084 5.057625 2.591646 29 C 12.172452 10.896073 10.115864 4.213503 3.509383 30 C 10.803462 9.575090 8.765519 2.829076 4.830551 31 C 14.420793 13.253736 12.405012 6.455565 1.161922 32 H 2.150994 2.098649 3.121567 8.959438 16.437697 33 H 2.149943 3.232472 2.133392 6.588812 14.015011 34 H 4.271056 4.206897 3.681327 5.765874 13.114935 35 H 6.716550 5.604159 6.057662 7.743161 14.277696 36 H 6.273588 4.753884 4.179021 2.555602 9.723105 37 H 9.184866 8.874470 7.667659 3.341691 7.707050 38 H 11.132728 10.552878 9.425553 4.074712 5.628272 39 H 13.404161 12.621313 11.577080 5.820368 3.487079 40 H 12.672246 11.243030 10.568864 4.852000 3.491913 41 H 10.210206 8.829950 8.126047 2.465148 5.650263 42 H 4.203619 2.492936 2.050361 4.786604 11.992321 43 H 3.979325 3.228330 2.077207 4.577757 11.842014 11 12 13 14 15 11 C 0.000000 12 C 2.086837 0.000000 13 C 3.463478 2.517538 0.000000 14 C 4.318294 3.260479 1.546972 0.000000 15 C 4.175094 3.768767 2.560453 1.565376 0.000000 16 C 4.335024 3.963453 3.592040 2.566889 1.398135 17 C 4.833033 4.964744 4.735508 3.838345 2.399929 18 C 5.234882 5.726042 5.119112 4.367372 2.802008 19 C 5.061580 5.558141 4.438104 3.854212 2.415185 20 C 4.525502 4.648359 3.161427 2.586791 1.395430 21 C 5.669767 4.642953 2.497958 1.475792 2.422240 22 C 6.833038 5.523805 3.578353 2.567696 3.606124 23 C 8.825328 7.184314 5.642049 4.730306 5.830733 24 C 9.025250 7.610724 5.689518 4.790077 5.747937 25 C 10.388155 9.035622 7.008076 6.158540 7.021888 26 C 11.494742 10.001724 8.124391 7.292249 8.231698 27 C 12.760514 11.324590 9.359918 8.551488 9.426738 28 C 13.026543 11.766077 9.621046 8.835176 9.578131 29 C 12.067618 10.963867 8.704806 7.931779 8.566755 30 C 10.724763 9.594027 7.364557 6.558810 7.236501 31 C 14.399923 13.173945 10.993185 10.229552 10.931757 32 H 1.081614 3.130914 4.450767 5.275702 4.927613 33 H 3.147347 1.080310 2.847986 3.369211 4.163149 34 H 4.477509 3.730719 3.826757 2.795102 2.180056 35 H 6.035240 6.691321 6.195782 5.450752 3.885837 36 H 5.948522 5.251059 2.900126 2.193691 2.666794 37 H 9.652050 7.902965 6.554646 5.676146 6.792087 38 H 11.465878 9.834528 8.165203 7.338335 8.371336 39 H 13.627576 12.108539 10.239403 9.439268 10.359539 40 H 12.459358 11.505829 9.158840 8.426275 8.938379 41 H 10.020663 9.052314 6.731085 5.946969 6.499182 42 H 3.740842 3.332627 1.088034 2.175525 2.830917 43 H 4.104135 2.769246 1.092960 2.151319 3.493025 16 17 18 19 20 16 C 0.000000 17 C 1.386777 0.000000 18 C 2.432174 1.397216 0.000000 19 C 2.784308 2.384047 1.379329 0.000000 20 C 2.398472 2.733107 2.381811 1.366483 0.000000 21 C 3.539977 4.672993 4.972208 4.255488 2.987524 22 C 4.476891 5.644417 6.063025 5.461405 4.278244 23 C 6.411209 7.596146 8.193221 7.757728 6.645062 24 C 6.521181 7.599181 7.963971 7.361810 6.288041 25 C 7.824879 8.812306 9.055902 8.395001 7.399887 26 C 8.945972 9.969298 10.306584 9.714859 8.711539 27 C 10.170357 11.129936 11.375578 10.741349 9.794973 28 C 10.407585 11.265440 11.339781 10.613700 9.748875 29 C 9.468097 10.262024 10.221443 9.424787 8.601529 30 C 8.143202 8.995292 9.023502 8.243765 7.351578 31 C 11.766878 12.576210 12.588848 11.844299 11.032109 32 H 4.990419 5.227914 5.482150 5.381466 5.082288 33 H 4.290389 5.435285 6.343832 6.226894 5.234028 34 H 1.083595 2.128276 3.397774 3.866316 3.399676 35 H 3.397502 2.142830 1.089468 2.174685 3.385427 36 H 3.943016 4.856704 4.844261 3.891554 2.681982 37 H 7.266178 8.455450 9.131692 8.768422 7.672703 38 H 8.990862 10.083149 10.559183 10.054484 9.008133 39 H 11.052325 12.035931 12.342139 11.750142 10.792719 40 H 9.884693 10.580559 10.399014 9.539516 8.807306 41 H 7.477565 8.261634 8.175801 7.322808 6.469120 42 H 4.062930 5.019709 5.105660 4.178882 2.923054 43 H 4.455841 5.692225 6.160892 5.488767 4.176975 21 22 23 24 25 21 C 0.000000 22 C 1.383725 0.000000 23 C 3.794456 2.426218 0.000000 24 C 3.530273 2.223941 1.400615 0.000000 25 C 4.806941 3.604334 2.552035 1.470952 0.000000 26 C 6.024907 4.729749 3.019320 2.507535 1.400909 27 C 7.222349 5.986319 4.403602 3.776322 2.420770 28 C 7.415832 6.329997 5.215866 4.264685 2.793954 29 C 6.471105 5.546203 4.967653 3.756205 2.421028 30 C 5.105552 4.162161 3.792213 2.477743 1.401467 31 C 8.795398 7.743878 6.620310 5.694388 4.223677 32 H 6.597033 7.811838 9.861869 10.016694 11.359856 33 H 4.653942 5.287385 6.635697 7.235013 8.680368 34 H 3.871394 4.584743 6.221717 6.562593 7.931016 35 H 6.001620 7.047659 9.121721 8.858795 9.886653 36 H 1.085192 2.090658 4.461798 3.871068 4.926758 37 H 4.840904 3.489116 1.081560 2.236080 2.940565 38 H 6.208477 4.845569 2.714457 2.745934 2.166471 39 H 8.158235 6.876124 5.058757 4.653108 3.404703 40 H 6.951935 6.187913 5.913182 4.624591 3.405376 41 H 4.473557 3.771259 4.064937 2.666663 2.148210 42 H 2.699094 3.902603 6.114631 5.921347 7.114665 43 H 2.777615 3.505626 5.241711 5.411669 6.725165 26 27 28 29 30 26 C 0.000000 27 C 1.385471 0.000000 28 C 2.409690 1.400844 0.000000 29 C 2.790692 2.428020 1.401339 0.000000 30 C 2.416698 2.790127 2.409259 1.384795 0.000000 31 C 3.715912 2.449916 1.429724 2.452010 3.716560 32 H 12.498348 13.747570 13.964651 12.961713 11.633247 33 H 9.532753 10.884001 11.441704 10.749632 9.380462 34 H 8.936848 10.216911 10.595079 9.769274 8.424440 35 H 11.132828 12.154121 12.063728 10.929017 9.787732 36 H 6.253626 7.324457 7.312391 6.219962 4.921750 37 H 2.887015 4.219931 5.267297 5.304703 4.315279 38 H 1.084713 2.129561 3.385333 3.875282 3.407431 39 H 2.147815 1.084418 2.157461 3.409810 3.874528 40 H 3.875246 3.409746 2.157830 1.084570 2.147773 41 H 3.395411 3.874244 3.396049 2.146580 1.084189 42 H 8.316197 9.465804 9.576470 8.558526 7.272705 43 H 7.731910 8.981892 9.341466 8.532962 7.208782 31 32 33 34 35 31 C 0.000000 32 H 15.323979 0.000000 33 H 12.860379 4.163194 0.000000 34 H 11.981351 5.206213 3.831363 0.000000 35 H 13.268014 6.136038 7.330485 4.263745 0.000000 36 H 8.629188 6.781182 5.431945 4.510873 5.820052 37 H 6.599059 10.704105 7.248889 6.967020 10.043565 38 H 4.577567 12.499758 9.261722 8.851787 11.415339 39 H 2.671244 14.634008 11.602087 11.030538 13.121796 40 H 2.674174 13.302921 11.378695 10.286597 11.047368 41 H 4.595635 10.883182 8.950402 7.873382 8.927069 42 H 10.899096 4.582597 3.831810 4.531865 6.144565 43 H 10.715514 5.131446 2.764457 4.509182 7.244625 36 37 38 39 40 36 H 0.000000 37 H 5.540325 0.000000 38 H 6.609352 2.216302 0.000000 39 H 8.326055 4.663405 2.452500 0.000000 40 H 6.543155 6.329813 4.959799 4.304109 0.000000 41 H 4.111296 4.797889 4.300870 4.958658 2.480142 42 H 2.674466 7.090898 8.486960 10.398234 8.896822 43 H 3.320185 6.073454 7.690730 9.802979 9.065353 41 42 43 41 H 0.000000 42 H 6.533793 0.000000 43 H 6.696551 1.782970 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170891 0.0584799 0.0553850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4398798922 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.001177 -0.000800 0.000537 Rot= 1.000000 0.000015 -0.000006 -0.000046 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2616 2481. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3290 2805. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570835 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000012538 0.000018096 -0.000018931 2 9 -0.000006897 0.000005327 -0.000000243 3 9 -0.000011542 -0.000010938 -0.000004752 4 8 0.000054253 0.000072050 -0.000018042 5 1 -0.000045152 -0.000009159 0.000012707 6 7 -0.000010935 0.000009803 -0.000005388 7 7 -0.000013394 0.000014952 0.000016570 8 7 0.000003202 0.000014912 -0.000020458 9 7 -0.000011630 0.000002836 0.000009846 10 7 0.000001124 -0.000004826 -0.000020000 11 6 0.000006219 -0.000036519 0.000018577 12 6 0.000009655 0.000006162 0.000004839 13 6 -0.000003739 0.000018265 -0.000012648 14 6 0.000022818 -0.000125848 0.000040723 15 6 -0.000030460 0.000072284 -0.000018837 16 6 -0.000012450 -0.000027572 0.000004603 17 6 0.000016748 0.000017476 0.000014492 18 6 0.000004172 -0.000016173 0.000001324 19 6 -0.000026273 -0.000010811 -0.000032099 20 6 0.000030499 -0.000013762 0.000038639 21 6 0.000001944 0.000029609 -0.000029511 22 6 -0.000011983 -0.000025522 0.000007836 23 6 -0.000004798 -0.000000830 0.000026582 24 6 0.000002698 -0.000000202 -0.000014297 25 6 0.000007794 -0.000001040 -0.000005619 26 6 -0.000007972 0.000016381 0.000010564 27 6 0.000006743 0.000004707 -0.000022140 28 6 -0.000002640 0.000004271 -0.000008133 29 6 0.000001885 -0.000020182 0.000001791 30 6 0.000006275 0.000001215 0.000002668 31 6 0.000004567 0.000008147 0.000035294 32 1 -0.000001358 0.000001415 -0.000002037 33 1 -0.000001821 -0.000010898 -0.000007315 34 1 -0.000000574 -0.000001428 -0.000014075 35 1 -0.000001566 0.000006780 0.000001167 36 1 0.000006088 0.000002309 0.000003036 37 1 0.000004525 -0.000003709 0.000001028 38 1 -0.000000466 -0.000008243 -0.000002878 39 1 0.000000634 -0.000002533 0.000007339 40 1 -0.000000639 0.000005922 0.000003333 41 1 0.000001369 0.000000481 -0.000002841 42 1 -0.000004177 0.000008028 -0.000001163 43 1 0.000004714 -0.000011236 -0.000001553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125848 RMS 0.000020653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063263 RMS 0.000009400 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= -1.20D-07 DEPred=-1.26D-07 R= 9.52D-01 Trust test= 9.52D-01 RLast= 3.74D-03 DXMaxT set to 1.23D-01 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00169 0.00244 0.00884 0.01151 0.01197 Eigenvalues --- 0.01291 0.01486 0.01567 0.01718 0.01737 Eigenvalues --- 0.01796 0.01831 0.01998 0.02035 0.02068 Eigenvalues --- 0.02074 0.02081 0.02138 0.02144 0.02178 Eigenvalues --- 0.02181 0.02186 0.02208 0.02215 0.02237 Eigenvalues --- 0.02265 0.02295 0.02341 0.02356 0.02388 Eigenvalues --- 0.02508 0.02516 0.02556 0.03300 0.04471 Eigenvalues --- 0.05516 0.06040 0.06709 0.06890 0.07557 Eigenvalues --- 0.07907 0.08386 0.09440 0.12486 0.13175 Eigenvalues --- 0.15724 0.15870 0.15990 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16008 0.16059 0.16224 Eigenvalues --- 0.16418 0.17513 0.20505 0.22033 0.22199 Eigenvalues --- 0.22879 0.23146 0.23561 0.23666 0.23733 Eigenvalues --- 0.23848 0.24193 0.24437 0.24919 0.24982 Eigenvalues --- 0.25015 0.25185 0.25256 0.25842 0.25947 Eigenvalues --- 0.27626 0.28073 0.31356 0.32572 0.34355 Eigenvalues --- 0.34484 0.34937 0.35098 0.35174 0.35322 Eigenvalues --- 0.35372 0.35445 0.35519 0.35526 0.35704 Eigenvalues --- 0.35796 0.35895 0.36232 0.36554 0.38383 Eigenvalues --- 0.40101 0.41086 0.41728 0.42012 0.42469 Eigenvalues --- 0.43815 0.44336 0.44704 0.45589 0.45899 Eigenvalues --- 0.46673 0.46733 0.47092 0.47337 0.48751 Eigenvalues --- 0.49396 0.49843 0.51721 0.52284 0.52474 Eigenvalues --- 0.53940 0.54272 0.55609 0.55918 0.57502 Eigenvalues --- 0.60583 0.68202 1.27029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.95542496D-07. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.62638 -0.27263 -0.22399 -0.18599 -0.01594 RFO-DIIS coefs: 0.06380 0.00350 0.00486 0.00000 Iteration 1 RMS(Cart)= 0.00191776 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000187 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 3.34619 -0.00002 -0.00018 0.00003 -0.00014 3.34604 R2 3.18935 0.00002 -0.00016 0.00012 -0.00005 3.18931 R3 2.53981 0.00000 0.00009 -0.00005 0.00004 2.53984 R4 2.58399 -0.00001 -0.00001 -0.00007 -0.00008 2.58391 R5 1.82600 0.00005 -0.00005 0.00007 0.00002 1.82602 R6 2.65992 -0.00006 -0.00013 -0.00002 -0.00015 2.65977 R7 2.56727 -0.00002 0.00001 -0.00002 -0.00002 2.56725 R8 2.49280 -0.00001 0.00011 -0.00007 0.00005 2.49285 R9 2.55181 -0.00002 0.00002 -0.00003 -0.00001 2.55180 R10 2.49396 0.00001 0.00001 0.00000 0.00001 2.49397 R11 2.54465 0.00001 -0.00009 0.00005 -0.00004 2.54461 R12 2.72088 -0.00001 0.00009 -0.00005 0.00004 2.72092 R13 2.53178 0.00000 0.00003 -0.00003 0.00000 2.53178 R14 2.53205 -0.00001 0.00000 0.00001 0.00001 2.53206 R15 2.19571 -0.00002 0.00000 -0.00001 -0.00001 2.19571 R16 2.04395 0.00000 0.00002 -0.00001 0.00001 2.04396 R17 2.04149 0.00001 0.00001 0.00001 0.00001 2.04150 R18 2.92335 -0.00000 -0.00000 -0.00002 -0.00003 2.92333 R19 2.05609 0.00001 0.00001 0.00001 0.00002 2.05610 R20 2.06540 0.00001 0.00001 0.00001 0.00002 2.06541 R21 2.95813 0.00004 -0.00007 0.00018 0.00011 2.95824 R22 2.78884 -0.00001 -0.00010 0.00001 -0.00009 2.78875 R23 2.64209 0.00002 0.00001 0.00003 0.00004 2.64213 R24 2.63698 -0.00003 -0.00002 0.00000 -0.00002 2.63697 R25 2.62063 -0.00000 -0.00002 0.00000 -0.00001 2.62061 R26 2.04770 0.00000 0.00001 0.00000 0.00001 2.04771 R27 2.64036 -0.00002 -0.00006 0.00002 -0.00004 2.64032 R28 2.60655 -0.00002 0.00010 -0.00010 -0.00000 2.60655 R29 2.05880 0.00000 0.00001 -0.00000 0.00001 2.05881 R30 2.58228 0.00002 0.00008 -0.00002 0.00006 2.58234 R31 2.61486 0.00001 0.00001 0.00003 0.00004 2.61490 R32 2.05072 0.00000 0.00003 -0.00001 0.00002 2.05074 R33 2.64678 -0.00000 0.00008 -0.00005 0.00003 2.64681 R34 2.04385 0.00000 0.00001 -0.00000 0.00001 2.04387 R35 2.77970 -0.00000 -0.00005 0.00002 -0.00003 2.77967 R36 2.64733 -0.00000 -0.00001 0.00001 -0.00001 2.64733 R37 2.64839 -0.00000 -0.00006 0.00003 -0.00003 2.64836 R38 2.61816 -0.00001 0.00006 -0.00004 0.00001 2.61817 R39 2.04981 0.00001 -0.00001 0.00002 0.00001 2.04982 R40 2.64721 -0.00000 -0.00004 0.00002 -0.00002 2.64719 R41 2.04925 0.00001 -0.00001 0.00002 0.00001 2.04926 R42 2.64815 -0.00001 -0.00001 -0.00000 -0.00002 2.64813 R43 2.70179 0.00001 0.00004 0.00000 0.00004 2.70183 R44 2.61688 0.00000 0.00005 -0.00002 0.00003 2.61691 R45 2.04954 0.00001 -0.00002 0.00002 0.00000 2.04954 R46 2.04882 0.00000 0.00001 -0.00000 0.00001 2.04883 A1 1.55450 0.00000 0.00005 -0.00002 0.00003 1.55453 A2 1.90335 -0.00000 0.00005 0.00000 0.00005 1.90340 A3 1.78707 -0.00001 0.00005 -0.00006 -0.00001 1.78706 A4 1.78523 -0.00002 0.00009 -0.00012 -0.00002 1.78520 A5 1.91588 0.00001 -0.00002 0.00006 0.00004 1.91592 A6 2.11122 -0.00000 0.00011 -0.00007 0.00004 2.11126 A7 2.25525 -0.00001 -0.00009 0.00001 -0.00008 2.25516 A8 1.95797 -0.00000 0.00001 -0.00001 -0.00001 1.95797 A9 2.01108 0.00002 -0.00010 0.00012 0.00002 2.01110 A10 2.15108 -0.00001 0.00003 -0.00005 -0.00002 2.15106 A11 2.12100 -0.00001 0.00007 -0.00007 0.00000 2.12100 A12 1.92549 -0.00000 -0.00001 -0.00000 -0.00001 1.92548 A13 2.21648 -0.00001 0.00006 -0.00007 -0.00001 2.21648 A14 2.14121 0.00001 -0.00005 0.00007 0.00002 2.14123 A15 1.95698 -0.00000 0.00001 -0.00003 -0.00002 1.95696 A16 1.87787 0.00000 -0.00009 0.00007 -0.00001 1.87785 A17 1.90996 -0.00001 -0.00001 -0.00005 -0.00007 1.90989 A18 1.92132 -0.00000 0.00007 -0.00001 0.00006 1.92138 A19 1.88357 0.00000 0.00006 -0.00002 0.00004 1.88361 A20 1.91412 0.00000 -0.00005 0.00005 -0.00000 1.91412 A21 1.83761 -0.00000 0.00006 0.00003 0.00009 1.83769 A22 1.95209 0.00001 0.00004 0.00003 0.00006 1.95215 A23 1.95716 0.00001 0.00005 0.00009 0.00014 1.95730 A24 1.93218 -0.00000 0.00002 -0.00006 -0.00004 1.93214 A25 1.94493 0.00001 0.00001 0.00004 0.00005 1.94497 A26 1.84225 -0.00002 -0.00017 -0.00012 -0.00029 1.84196 A27 2.09311 0.00001 0.00003 -0.00001 0.00002 2.09313 A28 2.12358 -0.00002 0.00004 -0.00006 -0.00002 2.12356 A29 2.06495 0.00001 -0.00006 0.00006 -0.00000 2.06495 A30 2.07745 -0.00002 0.00001 -0.00003 -0.00002 2.07743 A31 2.13633 0.00002 0.00009 0.00004 0.00013 2.13646 A32 2.06752 -0.00000 -0.00009 -0.00002 -0.00011 2.06741 A33 2.06593 0.00000 -0.00002 0.00002 -0.00001 2.06592 A34 2.09045 -0.00001 0.00004 -0.00004 -0.00000 2.09044 A35 2.12521 0.00001 -0.00001 0.00002 0.00001 2.12522 A36 2.06519 -0.00000 0.00012 -0.00009 0.00003 2.06522 A37 2.06817 0.00001 -0.00010 0.00009 -0.00000 2.06817 A38 2.14789 -0.00001 -0.00003 -0.00000 -0.00003 2.14786 A39 2.10003 0.00001 -0.00023 0.00019 -0.00004 2.09999 A40 2.05587 -0.00000 -0.00009 0.00008 -0.00001 2.05586 A41 2.09795 0.00001 -0.00005 0.00006 0.00001 2.09795 A42 2.12858 -0.00001 0.00015 -0.00015 0.00001 2.12859 A43 2.22966 -0.00000 0.00004 0.00001 0.00005 2.22971 A44 2.04292 0.00000 -0.00001 0.00001 0.00001 2.04293 A45 2.01055 -0.00000 -0.00004 -0.00002 -0.00006 2.01049 A46 1.96684 0.00000 0.00000 0.00002 0.00002 1.96686 A47 2.19015 -0.00000 0.00000 0.00001 0.00001 2.19016 A48 2.12495 -0.00000 0.00000 -0.00003 -0.00003 2.12492 A49 1.94751 -0.00001 0.00003 -0.00004 -0.00001 1.94750 A50 2.10024 0.00000 -0.00009 0.00002 -0.00007 2.10017 A51 2.23540 0.00001 0.00006 0.00002 0.00008 2.23548 A52 1.99789 0.00001 -0.00008 0.00005 -0.00003 1.99786 A53 2.09643 -0.00001 0.00001 -0.00005 -0.00004 2.09639 A54 2.18881 0.00000 0.00008 -0.00000 0.00007 2.18888 A55 2.12288 0.00000 0.00000 0.00000 0.00001 2.12289 A56 2.08042 0.00000 -0.00001 0.00001 0.00000 2.08043 A57 2.07988 -0.00000 0.00001 -0.00002 -0.00001 2.07987 A58 2.10548 0.00000 -0.00001 0.00001 0.00000 2.10548 A59 2.10769 -0.00000 0.00003 -0.00001 0.00002 2.10771 A60 2.07000 -0.00000 -0.00002 0.00000 -0.00002 2.06998 A61 2.08961 0.00001 -0.00000 0.00001 0.00001 2.08962 A62 2.10024 -0.00000 -0.00001 0.00000 -0.00001 2.10023 A63 2.09334 -0.00001 0.00001 -0.00001 -0.00000 2.09333 A64 2.09619 -0.00001 0.00001 -0.00002 -0.00001 2.09619 A65 2.09232 0.00000 -0.00000 0.00001 0.00001 2.09233 A66 2.09467 0.00000 -0.00001 0.00001 -0.00000 2.09467 A67 2.08921 0.00001 -0.00002 0.00002 0.00000 2.08921 A68 2.09300 -0.00001 0.00001 -0.00002 -0.00000 2.09300 A69 2.10097 -0.00000 0.00000 -0.00000 0.00000 2.10097 A70 2.10600 -0.00000 0.00001 -0.00000 0.00001 2.10600 A71 2.07767 -0.00000 0.00003 -0.00001 0.00002 2.07769 A72 2.09952 0.00000 -0.00004 0.00001 -0.00002 2.09950 A73 3.14093 0.00001 0.00003 -0.00001 0.00002 3.14095 A74 3.14155 -0.00001 0.00029 -0.00034 -0.00005 3.14150 D1 -0.00535 0.00000 0.00006 0.00003 0.00009 -0.00526 D2 3.08305 0.00000 0.00028 -0.00002 0.00026 3.08331 D3 -0.00048 -0.00000 0.00001 -0.00003 -0.00002 -0.00050 D4 3.13258 0.00000 0.00017 0.00002 0.00018 3.13276 D5 -2.86884 -0.00000 0.00109 -0.00046 0.00062 -2.86821 D6 -0.76927 -0.00000 0.00117 -0.00051 0.00067 -0.76860 D7 1.29646 -0.00002 0.00101 -0.00058 0.00043 1.29689 D8 0.00267 -0.00001 0.00004 -0.00015 -0.00011 0.00256 D9 3.13699 -0.00000 -0.00001 -0.00001 -0.00003 3.13696 D10 -0.00550 0.00000 -0.00004 0.00012 0.00009 -0.00541 D11 3.13673 -0.00000 0.00002 -0.00001 0.00001 3.13674 D12 -0.00461 -0.00000 -0.00001 -0.00003 -0.00003 -0.00464 D13 -3.10610 -0.00000 0.00007 -0.00002 0.00005 -3.10604 D14 0.00118 0.00000 -0.00002 0.00011 0.00009 0.00127 D15 -3.13328 -0.00000 0.00003 -0.00002 0.00001 -3.13327 D16 0.00671 -0.00000 0.00003 -0.00006 -0.00004 0.00668 D17 -3.13548 0.00000 -0.00003 0.00007 0.00004 -3.13544 D18 3.10392 -0.00000 -0.00005 -0.00008 -0.00013 3.10379 D19 -0.03827 0.00000 -0.00010 0.00005 -0.00005 -0.03833 D20 1.78267 -0.00000 -0.00011 0.00002 -0.00009 1.78258 D21 -0.33242 0.00000 -0.00015 0.00001 -0.00014 -0.33256 D22 -2.41111 -0.00000 -0.00004 -0.00006 -0.00010 -2.41121 D23 -1.31020 -0.00000 -0.00002 0.00003 0.00001 -1.31020 D24 2.85789 0.00000 -0.00007 0.00002 -0.00004 2.85785 D25 0.77919 -0.00000 0.00005 -0.00005 0.00000 0.77920 D26 0.00991 -0.00000 -0.00012 -0.00001 -0.00014 0.00977 D27 -3.08075 -0.00000 -0.00033 0.00003 -0.00030 -3.08105 D28 -0.01048 0.00000 0.00013 -0.00001 0.00012 -0.01036 D29 -3.14135 0.00000 0.00003 0.00000 0.00003 -3.14132 D30 1.14596 -0.00001 0.00000 -0.00015 -0.00014 1.14582 D31 -0.96668 -0.00001 -0.00009 -0.00016 -0.00025 -0.96693 D32 -3.01137 0.00001 0.00010 0.00000 0.00010 -3.01127 D33 -3.04734 -0.00000 -0.00005 -0.00008 -0.00013 -3.04748 D34 1.12320 -0.00001 -0.00014 -0.00010 -0.00024 1.12296 D35 -0.92149 0.00001 0.00005 0.00007 0.00012 -0.92138 D36 -0.95880 -0.00000 -0.00003 -0.00005 -0.00008 -0.95887 D37 -3.07144 -0.00001 -0.00012 -0.00006 -0.00018 -3.07162 D38 1.16705 0.00002 0.00007 0.00010 0.00017 1.16723 D39 -0.04780 -0.00000 0.00068 -0.00042 0.00026 -0.04754 D40 -3.12870 -0.00000 0.00043 -0.00018 0.00025 -3.12845 D41 1.99559 -0.00000 0.00080 -0.00041 0.00039 1.99598 D42 -1.08530 -0.00000 0.00054 -0.00017 0.00037 -1.08493 D43 -2.18073 -0.00001 0.00072 -0.00047 0.00025 -2.18049 D44 1.02156 -0.00001 0.00046 -0.00023 0.00023 1.02179 D45 0.09631 -0.00000 -0.00092 -0.00005 -0.00097 0.09534 D46 -3.03313 0.00000 -0.00067 0.00004 -0.00064 -3.03377 D47 -1.95870 -0.00001 -0.00103 -0.00017 -0.00120 -1.95990 D48 1.19505 -0.00001 -0.00078 -0.00009 -0.00087 1.19418 D49 2.22597 -0.00000 -0.00096 -0.00004 -0.00100 2.22497 D50 -0.90346 0.00000 -0.00071 0.00004 -0.00067 -0.90413 D51 -3.10644 0.00000 -0.00023 0.00017 -0.00005 -3.10649 D52 -0.03180 -0.00000 0.00003 -0.00007 -0.00004 -0.03184 D53 -0.02352 0.00000 0.00002 -0.00006 -0.00004 -0.02356 D54 3.05112 -0.00000 0.00028 -0.00031 -0.00003 3.05109 D55 0.06036 -0.00000 0.00024 -0.00003 0.00022 0.06057 D56 -3.12359 -0.00000 0.00050 -0.00031 0.00019 -3.12340 D57 -3.02148 -0.00000 -0.00001 0.00021 0.00020 -3.02128 D58 0.07776 -0.00000 0.00025 -0.00007 0.00018 0.07793 D59 3.14013 0.00000 -0.00025 0.00012 -0.00013 3.14000 D60 -0.06233 0.00000 -0.00022 0.00009 -0.00013 -0.06245 D61 0.06282 0.00001 -0.00050 0.00035 -0.00015 0.06268 D62 -3.13963 0.00000 -0.00047 0.00033 -0.00014 -3.13977 D63 -3.10823 -0.00000 0.00019 -0.00003 0.00016 -3.10807 D64 0.09804 -0.00000 0.00032 -0.00006 0.00026 0.09829 D65 0.09506 -0.00000 0.00017 -0.00001 0.00016 0.09522 D66 -2.98186 -0.00000 0.00029 -0.00004 0.00025 -2.98161 D67 -0.04073 0.00000 0.00010 -0.00012 -0.00002 -0.04076 D68 3.03303 -0.00000 -0.00003 -0.00008 -0.00012 3.03291 D69 3.05299 0.00000 -0.00005 -0.00013 -0.00017 3.05281 D70 -0.04526 0.00000 -0.00031 0.00017 -0.00015 -0.04540 D71 0.08287 0.00001 0.00003 0.00029 0.00032 0.08318 D72 -3.11644 0.00001 0.00026 0.00024 0.00050 -3.11595 D73 -3.07069 0.00000 -0.00022 0.00021 -0.00001 -3.07070 D74 0.01319 0.00000 0.00001 0.00016 0.00017 0.01336 D75 0.00632 0.00000 -0.00008 0.00003 -0.00005 0.00626 D76 3.13653 0.00000 0.00003 0.00002 0.00004 3.13657 D77 -3.12592 -0.00000 -0.00025 -0.00002 -0.00027 -3.12620 D78 0.00429 -0.00000 -0.00014 -0.00004 -0.00018 0.00411 D79 -3.06739 -0.00001 -0.00150 -0.00047 -0.00197 -3.06936 D80 0.07398 -0.00001 -0.00149 -0.00041 -0.00190 0.07208 D81 0.08617 -0.00001 -0.00162 -0.00045 -0.00207 0.08410 D82 -3.05564 -0.00001 -0.00160 -0.00039 -0.00200 -3.05764 D83 -3.13872 0.00000 -0.00004 0.00003 -0.00001 -3.13873 D84 0.00932 -0.00000 -0.00017 -0.00000 -0.00017 0.00914 D85 0.00309 -0.00000 -0.00006 -0.00003 -0.00008 0.00301 D86 -3.13205 -0.00000 -0.00019 -0.00006 -0.00025 -3.13230 D87 3.13905 -0.00000 0.00003 -0.00003 0.00000 3.13905 D88 -0.00138 -0.00000 0.00004 -0.00004 0.00000 -0.00138 D89 -0.00276 0.00000 0.00004 0.00003 0.00007 -0.00269 D90 3.14000 0.00000 0.00006 0.00002 0.00007 3.14007 D91 -0.00117 0.00000 0.00003 0.00001 0.00003 -0.00113 D92 -3.14058 -0.00000 -0.00002 -0.00000 -0.00002 -3.14060 D93 3.13412 0.00000 0.00016 0.00004 0.00020 3.13431 D94 -0.00530 0.00000 0.00011 0.00003 0.00014 -0.00516 D95 -0.00113 0.00000 0.00001 0.00001 0.00002 -0.00110 D96 3.14137 0.00000 -0.00001 0.00000 -0.00001 3.14136 D97 3.13830 0.00000 0.00006 0.00002 0.00008 3.13838 D98 -0.00239 0.00000 0.00004 0.00001 0.00005 -0.00234 D99 0.00145 -0.00000 -0.00002 -0.00001 -0.00003 0.00142 D100 -3.14095 -0.00000 -0.00001 -0.00001 -0.00002 -3.14097 D101 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D102 -0.00027 -0.00000 0.00002 -0.00001 0.00001 -0.00025 D103 0.00051 -0.00000 -0.00001 -0.00001 -0.00002 0.00049 D104 3.14092 0.00000 -0.00002 0.00000 -0.00002 3.14091 D105 -3.14027 -0.00000 -0.00002 -0.00001 -0.00003 -3.14029 D106 0.00015 -0.00000 -0.00003 0.00001 -0.00003 0.00012 Item Value Threshold Converged? Maximum Force 0.000063 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.010837 0.000006 NO RMS Displacement 0.001918 0.000004 NO Predicted change in Energy=-8.955809D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190028 5.350617 7.721765 2 9 0 -0.346396 7.417028 1.484811 3 9 0 2.973459 10.154754 4.811690 4 8 0 2.741383 5.924096 5.047711 5 1 0 1.794567 5.739007 4.993032 6 7 0 5.142954 6.094309 1.610107 7 7 0 4.905954 8.152840 2.516731 8 7 0 4.750133 7.197520 3.458292 9 7 0 1.890824 7.720626 8.748456 10 7 0 -0.113339 9.161375 15.936953 11 6 0 5.139682 7.440890 1.430341 12 6 0 4.889627 5.980274 2.899683 13 6 0 4.428968 7.543401 4.818580 14 6 0 2.933062 7.315409 5.140082 15 6 0 2.025068 8.096801 4.132337 16 6 0 1.202886 7.395121 3.245488 17 6 0 0.437776 8.104943 2.332312 18 6 0 0.410744 9.501850 2.323755 19 6 0 1.256887 10.178111 3.177722 20 6 0 2.061790 9.488708 4.040405 21 6 0 2.582542 7.837819 6.475015 22 6 0 2.213839 7.116703 7.596978 23 6 0 1.748473 5.498705 9.343942 24 6 0 1.637365 6.841297 9.727178 25 6 0 1.264274 7.316854 11.068187 26 6 0 1.075818 6.430033 12.136159 27 6 0 0.721202 6.900338 13.390197 28 6 0 0.550543 8.275789 13.593512 29 6 0 0.739198 9.171805 12.532717 30 6 0 1.093189 8.691107 11.283189 31 6 0 0.184346 8.764731 14.886187 32 1 0 5.320693 7.911867 0.473619 33 1 0 4.799212 5.064709 3.465944 34 1 0 1.185274 6.312506 3.202757 35 1 0 -0.318933 10.003756 1.689237 36 1 0 2.601674 8.915156 6.604028 37 1 0 1.581095 4.616711 9.947148 38 1 0 1.209849 5.362167 12.000854 39 1 0 0.577458 6.209575 14.213698 40 1 0 0.606851 10.236183 12.693583 41 1 0 1.240947 9.375732 10.455583 42 1 0 4.686388 8.590902 4.961110 43 1 0 5.017649 6.923873 5.499919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042947 0.000000 3 F 5.671158 5.439183 0.000000 4 O 2.789881 4.945451 4.243587 0.000000 5 H 2.784461 4.439267 4.574002 0.966286 0.000000 6 N 6.828266 5.647854 5.607500 4.196861 4.773062 7 N 6.505467 5.403098 3.606804 4.007310 4.651816 8 N 5.304940 5.469683 3.705872 2.860584 3.635665 9 N 2.600107 7.606436 4.753441 4.200772 4.247269 10 N 9.344340 14.558896 11.588209 11.713454 11.624204 11 C 7.256151 5.486400 4.846762 4.597594 5.174840 12 C 5.562084 5.610888 4.975315 3.038442 3.744291 13 C 4.271960 5.825297 2.989601 2.350020 3.197865 14 C 3.328303 4.911841 2.858558 1.407489 1.950087 15 C 4.522470 3.618746 2.365615 2.464075 2.520540 16 C 5.019114 2.345366 3.633661 2.789067 2.479256 17 C 6.301024 1.344028 4.096185 4.175654 3.810244 18 C 7.038259 2.371407 3.630924 5.064794 4.816533 19 C 6.695056 3.613869 2.370025 4.878241 4.825981 20 C 5.540095 4.077043 1.367348 3.766028 3.878036 21 C 2.809738 5.801541 2.878828 2.392647 2.687414 22 C 1.770649 6.633519 4.191014 2.863455 2.975629 23 C 1.687708 8.356697 6.612162 4.429946 4.357785 24 C 2.559149 8.497258 6.076690 4.894642 4.863322 25 C 3.990193 9.718301 7.079459 6.353562 6.299073 26 C 4.679046 10.791111 8.433412 7.299053 7.212377 27 C 6.057244 11.964320 9.447468 8.638938 8.544775 28 C 6.761801 12.172207 9.301690 9.130222 9.052686 29 C 6.312816 11.238949 8.097676 8.401290 8.351333 30 C 5.004565 9.985184 6.896229 7.018125 6.983760 31 C 8.185833 13.479423 10.545463 10.554773 10.470068 32 H 8.300403 5.777826 5.418386 5.614837 6.130251 33 H 5.000160 5.994629 5.572519 2.734080 3.437233 34 H 4.728234 2.552905 4.533116 2.444625 1.976163 35 H 8.021096 2.594938 4.540084 6.106431 5.793964 36 H 3.758288 6.094414 2.210724 3.374622 3.651664 37 H 2.421104 9.119657 7.679943 5.201923 5.084131 38 H 4.389930 10.827350 8.818349 7.141957 7.042263 39 H 6.744137 12.819361 10.473921 9.422282 9.312544 40 H 7.148019 11.597106 8.229927 9.033807 8.996319 41 H 4.957425 9.318312 5.954998 6.588640 6.585722 42 H 4.934822 6.228286 2.324238 3.301877 4.061644 43 H 3.925198 6.718428 3.884708 2.526941 3.471182 6 7 8 9 10 6 N 0.000000 7 N 2.261788 0.000000 8 N 2.187961 1.350354 0.000000 9 N 8.011073 6.936298 6.036151 0.000000 10 N 15.565797 14.363593 13.536139 7.600455 0.000000 11 C 1.358531 1.319752 2.079318 8.011750 15.524049 12 C 1.319161 2.206119 1.346548 6.799250 14.321993 13 C 3.592206 2.428465 1.439848 4.681614 12.118936 14 C 4.339980 3.387560 2.478721 3.777675 11.369283 15 C 4.482503 3.303458 2.947716 4.633367 12.043881 16 C 4.459902 3.849408 3.559115 5.555346 12.881203 17 C 5.167488 4.472239 4.548370 6.589837 13.656721 18 C 5.874899 4.697231 5.042560 6.829361 13.627536 19 C 5.851186 4.225438 4.600588 6.121616 12.872810 20 C 5.188629 3.492191 3.579887 5.032006 12.098189 21 C 5.767397 4.600597 3.769489 2.379232 9.927127 22 C 6.742969 5.842087 4.854692 1.339763 8.896720 23 C 8.466962 7.976524 6.821789 2.304734 7.768481 24 C 8.873218 8.024610 7.008220 1.339909 6.856313 25 C 10.295341 9.332101 8.371138 2.436544 5.385626 26 C 11.289468 10.496257 9.454893 3.715696 4.829116 27 C 12.608414 11.718071 10.722095 4.856608 3.506382 28 C 13.017338 11.902933 11.023697 5.057581 2.591663 29 C 12.172406 10.895877 10.115858 4.213406 3.509381 30 C 10.803355 9.574847 8.765446 2.828944 4.830567 31 C 14.421277 13.254110 12.405617 6.455537 1.161918 32 H 2.150980 2.098662 3.121555 8.959548 16.437903 33 H 2.149969 3.232484 2.133389 6.589200 14.015774 34 H 4.271694 4.207246 3.681952 5.765014 13.113436 35 H 6.717310 5.604470 6.058048 7.741336 14.274077 36 H 6.273318 4.753612 4.178732 2.555540 9.722933 37 H 9.185662 8.875247 7.668678 3.341719 7.707324 38 H 11.134315 10.554508 9.427486 4.074818 5.628293 39 H 13.405505 12.622647 11.578688 5.820402 3.487109 40 H 12.671811 11.242372 10.568389 4.851870 3.491896 41 H 10.209596 8.829107 8.125336 2.464954 5.650261 42 H 4.203647 2.493010 2.050375 4.787123 11.992995 43 H 3.979260 3.228350 2.077182 4.578739 11.843359 11 12 13 14 15 11 C 0.000000 12 C 2.086838 0.000000 13 C 3.463493 2.517487 0.000000 14 C 4.318228 3.260386 1.546957 0.000000 15 C 4.175144 3.768929 2.560453 1.565432 0.000000 16 C 4.335345 3.964017 3.592243 2.566973 1.398155 17 C 4.833470 4.965390 4.735659 3.838409 2.399927 18 C 5.235322 5.726568 5.119159 4.367414 2.801993 19 C 5.061800 5.558412 4.438041 3.854281 2.415210 20 C 4.525419 4.648335 3.161219 2.586819 1.395422 21 C 5.669678 4.642856 2.497949 1.475745 2.421980 22 C 6.833232 5.524119 3.578877 2.567704 3.605546 23 C 8.825954 7.185209 5.643114 4.730339 5.829875 24 C 9.025699 7.611390 5.690372 4.790101 5.747073 25 C 10.388563 9.036265 7.008866 6.158513 7.020907 26 C 11.495711 10.002995 8.125895 7.292349 8.230454 27 C 12.761400 11.325774 9.361286 8.551550 9.425474 28 C 13.026895 11.766691 9.621747 8.835113 9.577061 29 C 12.067439 10.963908 8.704827 7.931602 8.565949 30 C 10.724540 9.593995 7.364497 6.558616 7.235764 31 C 14.400267 13.174564 10.993870 10.229494 10.930676 32 H 1.081620 3.130920 4.450800 5.275643 4.927633 33 H 3.147354 1.080317 2.847915 3.369110 4.163357 34 H 4.477951 3.731549 3.827210 2.795318 2.180156 35 H 6.035875 6.691986 6.195861 5.450781 3.885814 36 H 5.948275 5.250755 2.899748 2.193660 2.666727 37 H 9.652748 7.903952 6.555769 5.676150 6.791184 38 H 11.467363 9.836368 8.167348 7.338584 8.369968 39 H 13.628802 12.110092 10.241166 9.439400 10.358139 40 H 12.458766 11.505451 9.158347 8.426005 8.937742 41 H 10.019918 9.051720 6.730284 5.946658 6.498766 42 H 3.740900 3.332592 1.088043 2.175560 2.830835 43 H 4.104103 2.769115 1.092970 2.151345 3.493077 16 17 18 19 20 16 C 0.000000 17 C 1.386770 0.000000 18 C 2.432157 1.397195 0.000000 19 C 2.784339 2.384049 1.379329 0.000000 20 C 2.398482 2.733095 2.381808 1.366516 0.000000 21 C 3.539671 4.672618 4.971786 4.255169 2.987296 22 C 4.476048 5.643378 6.061926 5.460567 4.277702 23 C 6.409774 7.594297 8.191319 7.756337 6.644230 24 C 6.519800 7.597358 7.962023 7.360330 6.287154 25 C 7.823331 8.810203 9.053607 8.393228 7.398830 26 C 8.943801 9.966335 10.303478 9.712593 8.710274 27 C 10.168183 11.126914 11.372352 10.738966 9.793643 28 C 10.405899 11.263061 11.337116 10.611618 9.747661 29 C 9.467007 10.260473 10.219575 9.423194 8.600525 30 C 8.142251 8.993962 9.021889 8.242364 7.350665 31 C 11.765165 12.573755 12.586075 11.842134 11.030862 32 H 4.990653 5.228278 5.482576 5.381687 5.082208 33 H 4.291035 5.436015 6.344404 6.227200 5.234048 34 H 1.083602 2.128205 3.397713 3.866350 3.399734 35 H 3.397473 2.142812 1.089473 2.174672 3.385426 36 H 3.942956 4.856588 4.844080 3.891411 2.681902 37 H 7.264630 8.453441 9.129645 8.766950 7.671834 38 H 8.988291 10.079663 10.555651 10.052024 9.006824 39 H 11.049811 12.032426 12.338461 11.747497 10.791286 40 H 9.883996 10.579542 10.397645 9.538214 8.806421 41 H 7.477282 8.261206 8.175070 7.321976 6.468466 42 H 4.063008 5.019705 5.105546 4.178658 2.922716 43 H 4.456113 5.692441 6.160970 5.488715 4.176800 21 22 23 24 25 21 C 0.000000 22 C 1.383745 0.000000 23 C 3.794452 2.426183 0.000000 24 C 3.530295 2.223943 1.400632 0.000000 25 C 4.806918 3.604306 2.552084 1.470937 0.000000 26 C 6.025001 4.729775 3.019323 2.507521 1.400904 27 C 7.222410 5.986332 4.403639 3.776314 2.420774 28 C 7.415784 6.329965 5.215945 4.264679 2.793965 29 C 6.470950 5.546128 4.967755 3.756197 2.421032 30 C 5.105371 4.162062 3.792296 2.477720 1.401452 31 C 8.795358 7.743862 6.620415 5.694403 4.223709 32 H 6.596946 7.811982 9.862390 10.017054 11.360169 33 H 4.653845 5.287748 6.636733 7.235786 8.681131 34 H 3.871254 4.584087 6.220420 6.561408 7.929687 35 H 6.001125 7.046375 9.119438 8.856452 9.883859 36 H 1.085202 2.090645 4.461750 3.871027 4.926654 37 H 4.840883 3.489073 1.081567 2.236144 2.940727 38 H 6.208706 4.845670 2.714395 2.745942 2.166479 39 H 8.158356 6.876163 5.058769 4.653100 3.404707 40 H 6.951697 6.187807 5.913298 4.624583 3.405378 41 H 4.473252 3.771121 4.065054 2.666661 2.148210 42 H 2.699112 3.903147 6.115737 5.922251 7.115507 43 H 2.777743 3.506593 5.243580 5.413212 6.726654 26 27 28 29 30 26 C 0.000000 27 C 1.385478 0.000000 28 C 2.409690 1.400831 0.000000 29 C 2.790679 2.427995 1.401329 0.000000 30 C 2.416675 2.790110 2.409263 1.384810 0.000000 31 C 3.715937 2.449931 1.429745 2.452018 3.716586 32 H 12.499185 13.748327 13.964898 12.961457 11.632962 33 H 9.534171 10.885334 11.442459 10.749806 9.380549 34 H 8.934846 10.214932 10.593638 9.768456 8.423753 35 H 11.129016 12.150125 12.060416 10.926703 9.785757 36 H 6.253683 7.324463 7.312238 6.219650 4.921410 37 H 2.887077 4.220066 5.267529 5.304983 4.315526 38 H 1.084716 2.129559 3.385327 3.875272 3.407418 39 H 2.147821 1.084422 2.157451 3.409790 3.874515 40 H 3.875233 3.409723 2.157821 1.084571 2.147788 41 H 3.395401 3.874231 3.396046 2.146584 1.084193 42 H 8.317866 9.467323 9.577206 8.558445 7.272537 43 H 7.734442 8.984236 9.342857 8.533381 7.209072 31 32 33 34 35 31 C 0.000000 32 H 15.324214 0.000000 33 H 12.861147 4.163203 0.000000 34 H 11.979891 5.206519 3.832337 0.000000 35 H 13.264537 6.136702 7.331185 4.263650 0.000000 36 H 8.629036 6.780970 5.431637 4.510944 5.819808 37 H 6.599325 10.704691 7.250034 6.965573 10.041088 38 H 4.577581 12.501086 9.263730 8.849308 11.411001 39 H 2.671255 14.635090 11.603799 11.028185 13.117220 40 H 2.674171 13.302265 11.378460 10.286185 11.045665 41 H 4.595647 10.882410 8.949929 7.873369 8.926168 42 H 10.899804 4.582686 3.831748 4.532184 6.144473 43 H 10.716884 5.131438 2.764283 4.509747 7.244727 36 37 38 39 40 36 H 0.000000 37 H 5.540277 0.000000 38 H 6.609587 2.216131 0.000000 39 H 8.326146 4.663470 2.452489 0.000000 40 H 6.542715 6.330129 4.959790 4.304090 0.000000 41 H 4.110741 4.798176 4.300875 4.958649 2.480140 42 H 2.674014 7.092081 8.489348 10.400212 8.896106 43 H 3.319819 6.075422 7.694181 9.805890 9.065062 41 42 43 41 H 0.000000 42 H 6.532707 0.000000 43 H 6.695798 1.782984 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170503 0.0584848 0.0553925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4738598948 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.002025 -0.001244 0.000777 Rot= 1.000000 0.000022 -0.000007 -0.000076 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2616 2482. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3196 996. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570846 A.U. after 8 cycles NFock= 8 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 0.000015745 -0.000002188 -0.000031389 2 9 -0.000000886 0.000012840 0.000013948 3 9 -0.000003210 0.000008414 0.000010134 4 8 0.000030842 0.000039172 -0.000018491 5 1 -0.000031274 -0.000007170 0.000013894 6 7 0.000001114 0.000006241 0.000017654 7 7 -0.000003292 0.000011066 0.000013668 8 7 -0.000007025 0.000019469 0.000006494 9 7 -0.000011896 -0.000003875 0.000002893 10 7 0.000000829 -0.000002606 -0.000012032 11 6 -0.000006398 -0.000031590 0.000007330 12 6 0.000005523 -0.000004833 -0.000027332 13 6 0.000017320 0.000012165 -0.000019899 14 6 0.000041405 -0.000074479 0.000017433 15 6 -0.000033960 0.000048984 -0.000023880 16 6 -0.000016676 -0.000026162 0.000010603 17 6 0.000011837 -0.000011777 -0.000000739 18 6 0.000001564 0.000012320 0.000002312 19 6 -0.000010822 -0.000023400 -0.000018210 20 6 0.000002211 -0.000006046 0.000007933 21 6 -0.000011885 0.000031302 -0.000000182 22 6 -0.000010026 0.000000981 0.000002837 23 6 -0.000008846 0.000005543 0.000046144 24 6 0.000009159 -0.000011154 -0.000030485 25 6 0.000005896 -0.000011411 -0.000000283 26 6 -0.000010052 0.000013088 0.000021884 27 6 0.000009192 -0.000011266 -0.000025246 28 6 -0.000006149 0.000014434 0.000008749 29 6 0.000005642 -0.000018772 -0.000012897 30 6 0.000000864 0.000021886 0.000014552 31 6 0.000006804 0.000000687 0.000013578 32 1 -0.000002225 0.000001482 0.000001610 33 1 -0.000000715 -0.000005663 -0.000009849 34 1 0.000006533 -0.000000254 -0.000008764 35 1 0.000001380 0.000004504 0.000001078 36 1 0.000006291 -0.000003106 -0.000001511 37 1 0.000003956 0.000002307 0.000000953 38 1 -0.000000374 -0.000003083 -0.000000882 39 1 0.000001049 -0.000001318 0.000005123 40 1 -0.000000227 0.000005068 0.000002316 41 1 0.000001182 -0.000002565 -0.000000599 42 1 -0.000008584 -0.000001707 0.000000989 43 1 -0.000001816 -0.000007528 -0.000001441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074479 RMS 0.000016012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034555 RMS 0.000007870 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= -1.04D-07 DEPred=-8.96D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 4.93D-03 DXMaxT set to 1.23D-01 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00141 0.00251 0.00849 0.01037 0.01186 Eigenvalues --- 0.01213 0.01491 0.01563 0.01724 0.01743 Eigenvalues --- 0.01796 0.01835 0.01998 0.02034 0.02074 Eigenvalues --- 0.02074 0.02086 0.02138 0.02143 0.02178 Eigenvalues --- 0.02181 0.02188 0.02208 0.02215 0.02243 Eigenvalues --- 0.02263 0.02297 0.02331 0.02364 0.02433 Eigenvalues --- 0.02515 0.02530 0.02563 0.03539 0.04452 Eigenvalues --- 0.05513 0.06100 0.06585 0.06872 0.07464 Eigenvalues --- 0.08187 0.08376 0.09510 0.12458 0.13015 Eigenvalues --- 0.15758 0.15949 0.15988 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16055 0.16064 0.16123 Eigenvalues --- 0.16418 0.17522 0.20574 0.22046 0.22105 Eigenvalues --- 0.22620 0.23005 0.23565 0.23679 0.23749 Eigenvalues --- 0.23897 0.24084 0.24729 0.24943 0.24989 Eigenvalues --- 0.25026 0.25074 0.25339 0.25872 0.25896 Eigenvalues --- 0.27943 0.28130 0.31196 0.32766 0.34339 Eigenvalues --- 0.34599 0.34938 0.34999 0.35267 0.35320 Eigenvalues --- 0.35372 0.35399 0.35449 0.35521 0.35758 Eigenvalues --- 0.35822 0.35870 0.36476 0.36932 0.38709 Eigenvalues --- 0.40445 0.41190 0.41472 0.41955 0.42469 Eigenvalues --- 0.43693 0.44186 0.44593 0.45551 0.46212 Eigenvalues --- 0.46675 0.46753 0.47049 0.47465 0.48999 Eigenvalues --- 0.49094 0.50356 0.51673 0.52352 0.53835 Eigenvalues --- 0.54022 0.54302 0.55155 0.56435 0.58123 Eigenvalues --- 0.60960 0.70828 1.26852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.73918115D-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: 2.05577 -0.59593 -0.52559 0.06575 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00256325 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000334 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 3.34604 0.00000 -0.00020 0.00006 -0.00014 3.34590 R2 3.18931 0.00003 -0.00008 0.00012 0.00004 3.18934 R3 2.53984 -0.00002 0.00006 -0.00005 0.00002 2.53986 R4 2.58391 0.00001 -0.00010 -0.00001 -0.00011 2.58380 R5 1.82602 0.00003 0.00002 0.00002 0.00004 1.82606 R6 2.65977 -0.00003 -0.00022 0.00001 -0.00021 2.65956 R7 2.56725 -0.00002 -0.00002 -0.00002 -0.00004 2.56721 R8 2.49285 -0.00003 0.00007 -0.00004 0.00004 2.49289 R9 2.55180 -0.00001 -0.00002 -0.00000 -0.00002 2.55178 R10 2.49397 0.00001 0.00002 0.00001 0.00002 2.49399 R11 2.54461 0.00002 -0.00007 0.00004 -0.00002 2.54458 R12 2.72092 -0.00001 0.00006 -0.00003 0.00003 2.72095 R13 2.53178 -0.00000 0.00001 -0.00002 -0.00002 2.53177 R14 2.53206 -0.00001 0.00001 0.00002 0.00003 2.53209 R15 2.19571 -0.00001 -0.00001 -0.00000 -0.00001 2.19570 R16 2.04396 -0.00000 0.00001 -0.00001 0.00001 2.04397 R17 2.04150 0.00000 0.00002 -0.00001 0.00001 2.04151 R18 2.92333 0.00000 -0.00003 0.00000 -0.00003 2.92330 R19 2.05610 -0.00000 0.00002 -0.00002 0.00000 2.05611 R20 2.06541 0.00000 0.00002 -0.00000 0.00002 2.06544 R21 2.95824 0.00003 0.00013 0.00010 0.00023 2.95847 R22 2.78875 0.00001 -0.00012 0.00002 -0.00009 2.78866 R23 2.64213 0.00001 0.00005 -0.00001 0.00004 2.64217 R24 2.63697 -0.00001 -0.00002 -0.00000 -0.00002 2.63694 R25 2.62061 -0.00000 -0.00002 0.00000 -0.00002 2.62060 R26 2.04771 0.00000 0.00002 -0.00001 0.00001 2.04772 R27 2.64032 0.00000 -0.00006 0.00005 -0.00001 2.64030 R28 2.60655 -0.00002 0.00001 -0.00006 -0.00005 2.60650 R29 2.05881 -0.00000 0.00001 -0.00001 0.00001 2.05881 R30 2.58234 -0.00000 0.00009 -0.00005 0.00005 2.58239 R31 2.61490 0.00001 0.00006 0.00001 0.00007 2.61497 R32 2.05074 -0.00000 0.00003 -0.00002 0.00001 2.05075 R33 2.64681 -0.00001 0.00005 -0.00006 -0.00001 2.64680 R34 2.04387 -0.00000 0.00002 -0.00001 0.00001 2.04387 R35 2.77967 0.00001 -0.00005 0.00005 -0.00000 2.77967 R36 2.64733 0.00000 -0.00001 0.00002 0.00000 2.64733 R37 2.64836 0.00001 -0.00004 0.00003 -0.00001 2.64835 R38 2.61817 -0.00002 0.00002 -0.00003 -0.00001 2.61817 R39 2.04982 0.00000 0.00001 -0.00000 0.00000 2.04982 R40 2.64719 0.00001 -0.00004 0.00002 -0.00001 2.64717 R41 2.04926 0.00000 0.00001 0.00000 0.00001 2.04927 R42 2.64813 -0.00000 -0.00003 0.00001 -0.00002 2.64811 R43 2.70183 -0.00000 0.00006 -0.00002 0.00003 2.70186 R44 2.61691 -0.00001 0.00004 -0.00003 0.00002 2.61693 R45 2.04954 0.00001 0.00000 0.00001 0.00001 2.04955 R46 2.04883 -0.00000 0.00001 -0.00001 0.00000 2.04883 A1 1.55453 -0.00000 0.00004 -0.00001 0.00004 1.55457 A2 1.90340 0.00000 0.00007 -0.00001 0.00005 1.90345 A3 1.78706 -0.00000 -0.00001 0.00001 -0.00000 1.78705 A4 1.78520 -0.00001 -0.00002 0.00002 -0.00000 1.78520 A5 1.91592 -0.00000 0.00005 -0.00004 0.00001 1.91593 A6 2.11126 -0.00001 0.00007 -0.00003 0.00004 2.11130 A7 2.25516 0.00001 -0.00012 0.00007 -0.00005 2.25511 A8 1.95797 0.00000 -0.00001 0.00001 0.00001 1.95798 A9 2.01110 0.00001 0.00001 -0.00001 0.00000 2.01110 A10 2.15106 -0.00000 -0.00002 0.00002 -0.00001 2.15106 A11 2.12100 -0.00001 0.00001 -0.00001 0.00000 2.12100 A12 1.92548 0.00000 -0.00002 0.00002 -0.00001 1.92547 A13 2.21648 -0.00001 0.00000 -0.00004 -0.00004 2.21643 A14 2.14123 0.00001 0.00002 0.00003 0.00005 2.14128 A15 1.95696 0.00000 -0.00002 0.00003 0.00000 1.95696 A16 1.87785 0.00000 -0.00002 0.00002 -0.00000 1.87785 A17 1.90989 -0.00000 -0.00010 0.00004 -0.00006 1.90983 A18 1.92138 -0.00001 0.00008 -0.00006 0.00002 1.92140 A19 1.88361 -0.00000 0.00007 -0.00004 0.00002 1.88363 A20 1.91412 0.00000 -0.00001 0.00002 0.00001 1.91413 A21 1.83769 -0.00001 0.00010 0.00002 0.00012 1.83781 A22 1.95215 0.00000 0.00006 -0.00006 0.00000 1.95215 A23 1.95730 0.00001 0.00021 -0.00003 0.00018 1.95748 A24 1.93214 0.00001 -0.00005 0.00003 -0.00002 1.93212 A25 1.94497 0.00001 0.00005 0.00010 0.00015 1.94513 A26 1.84196 -0.00002 -0.00037 -0.00005 -0.00042 1.84154 A27 2.09313 -0.00001 0.00002 -0.00007 -0.00006 2.09308 A28 2.12356 -0.00000 -0.00001 0.00001 0.00000 2.12357 A29 2.06495 0.00001 -0.00001 0.00006 0.00006 2.06500 A30 2.07743 -0.00002 -0.00002 -0.00001 -0.00004 2.07739 A31 2.13646 0.00001 0.00017 -0.00004 0.00012 2.13658 A32 2.06741 0.00001 -0.00014 0.00005 -0.00009 2.06732 A33 2.06592 0.00000 -0.00001 0.00002 0.00000 2.06593 A34 2.09044 -0.00001 -0.00000 -0.00002 -0.00002 2.09042 A35 2.12522 0.00001 0.00001 -0.00000 0.00001 2.12523 A36 2.06522 -0.00000 0.00005 -0.00007 -0.00001 2.06520 A37 2.06817 0.00001 -0.00002 0.00005 0.00004 2.06820 A38 2.14786 -0.00000 -0.00004 0.00001 -0.00003 2.14783 A39 2.09999 0.00001 -0.00008 0.00014 0.00006 2.10004 A40 2.05586 0.00001 -0.00002 0.00008 0.00006 2.05592 A41 2.09795 -0.00000 -0.00000 0.00004 0.00003 2.09799 A42 2.12859 -0.00001 0.00002 -0.00011 -0.00009 2.12850 A43 2.22971 -0.00001 0.00009 -0.00005 0.00005 2.22976 A44 2.04293 0.00000 -0.00000 0.00001 0.00001 2.04293 A45 2.01049 0.00001 -0.00009 0.00004 -0.00006 2.01043 A46 1.96686 -0.00000 0.00002 -0.00001 0.00001 1.96687 A47 2.19016 -0.00000 0.00003 -0.00002 0.00001 2.19017 A48 2.12492 0.00000 -0.00004 0.00003 -0.00002 2.12490 A49 1.94750 -0.00001 -0.00001 -0.00003 -0.00004 1.94746 A50 2.10017 0.00001 -0.00010 0.00003 -0.00007 2.10010 A51 2.23548 0.00000 0.00011 -0.00000 0.00011 2.23559 A52 1.99786 0.00001 -0.00005 0.00003 -0.00001 1.99784 A53 2.09639 -0.00001 -0.00005 -0.00001 -0.00006 2.09633 A54 2.18888 -0.00000 0.00010 -0.00002 0.00008 2.18896 A55 2.12289 0.00001 0.00000 0.00002 0.00003 2.12291 A56 2.08043 0.00000 0.00000 -0.00000 0.00000 2.08043 A57 2.07987 -0.00001 -0.00001 -0.00002 -0.00003 2.07984 A58 2.10548 0.00000 -0.00000 0.00002 0.00002 2.10550 A59 2.10771 -0.00000 0.00002 -0.00001 0.00001 2.10772 A60 2.06998 -0.00000 -0.00002 -0.00001 -0.00003 2.06995 A61 2.08962 0.00000 0.00001 0.00000 0.00001 2.08963 A62 2.10023 0.00000 -0.00001 0.00001 0.00000 2.10023 A63 2.09333 -0.00000 -0.00000 -0.00001 -0.00001 2.09332 A64 2.09619 -0.00001 -0.00001 -0.00002 -0.00002 2.09616 A65 2.09233 0.00000 0.00001 0.00000 0.00002 2.09235 A66 2.09467 0.00000 -0.00001 0.00001 0.00001 2.09468 A67 2.08921 0.00001 -0.00000 0.00002 0.00002 2.08923 A68 2.09300 -0.00000 0.00000 -0.00001 -0.00001 2.09299 A69 2.10097 -0.00000 0.00000 -0.00000 -0.00000 2.10097 A70 2.10600 -0.00000 0.00001 0.00000 0.00001 2.10601 A71 2.07769 -0.00000 0.00002 -0.00002 0.00000 2.07769 A72 2.09950 0.00000 -0.00003 0.00002 -0.00001 2.09948 A73 3.14095 0.00000 0.00002 0.00002 0.00004 3.14099 A74 3.14150 -0.00001 0.00049 -0.00047 0.00002 3.14152 D1 -0.00526 0.00000 0.00004 0.00004 0.00008 -0.00517 D2 3.08331 -0.00000 0.00029 -0.00009 0.00020 3.08351 D3 -0.00050 -0.00000 0.00006 -0.00005 0.00000 -0.00050 D4 3.13276 0.00000 0.00026 0.00001 0.00028 3.13304 D5 -2.86821 -0.00001 0.00086 -0.00053 0.00034 -2.86788 D6 -0.76860 0.00000 0.00090 -0.00051 0.00039 -0.76821 D7 1.29689 -0.00002 0.00061 -0.00064 -0.00003 1.29686 D8 0.00256 0.00000 0.00002 0.00002 0.00005 0.00260 D9 3.13696 0.00000 -0.00005 0.00005 0.00000 3.13696 D10 -0.00541 -0.00000 0.00001 -0.00008 -0.00007 -0.00548 D11 3.13674 -0.00000 -0.00004 0.00001 -0.00003 3.13670 D12 -0.00464 0.00000 0.00005 -0.00009 -0.00004 -0.00468 D13 -3.10604 -0.00000 0.00015 -0.00010 0.00005 -3.10600 D14 0.00127 -0.00000 -0.00005 0.00004 -0.00000 0.00126 D15 -3.13327 0.00000 0.00002 0.00002 0.00004 -3.13323 D16 0.00668 0.00000 -0.00004 0.00012 0.00007 0.00675 D17 -3.13544 0.00000 0.00001 0.00003 0.00004 -3.13540 D18 3.10379 0.00000 -0.00014 0.00012 -0.00002 3.10377 D19 -0.03833 0.00000 -0.00009 0.00003 -0.00005 -0.03838 D20 1.78258 -0.00000 -0.00011 -0.00005 -0.00015 1.78243 D21 -0.33256 0.00000 -0.00018 0.00000 -0.00018 -0.33274 D22 -2.41121 -0.00000 -0.00010 -0.00005 -0.00016 -2.41137 D23 -1.31020 -0.00000 0.00000 -0.00005 -0.00005 -1.31024 D24 2.85785 0.00000 -0.00007 -0.00000 -0.00007 2.85777 D25 0.77920 -0.00000 0.00000 -0.00006 -0.00006 0.77914 D26 0.00977 -0.00000 -0.00013 -0.00001 -0.00015 0.00962 D27 -3.08105 0.00000 -0.00037 0.00011 -0.00026 -3.08131 D28 -0.01036 -0.00000 0.00018 -0.00003 0.00015 -0.01021 D29 -3.14132 0.00000 0.00004 -0.00002 0.00002 -3.14130 D30 1.14582 -0.00000 -0.00020 0.00027 0.00007 1.14589 D31 -0.96693 -0.00001 -0.00031 0.00032 0.00001 -0.96693 D32 -3.01127 0.00001 0.00015 0.00030 0.00045 -3.01082 D33 -3.04748 -0.00000 -0.00019 0.00027 0.00008 -3.04739 D34 1.12296 -0.00000 -0.00030 0.00032 0.00002 1.12298 D35 -0.92138 0.00001 0.00016 0.00030 0.00046 -0.92091 D36 -0.95887 -0.00000 -0.00011 0.00023 0.00012 -0.95875 D37 -3.07162 -0.00000 -0.00022 0.00028 0.00006 -3.07156 D38 1.16723 0.00001 0.00024 0.00026 0.00051 1.16773 D39 -0.04754 -0.00000 0.00040 -0.00011 0.00029 -0.04725 D40 -3.12845 -0.00001 0.00035 -0.00013 0.00021 -3.12824 D41 1.99598 -0.00001 0.00054 -0.00010 0.00043 1.99641 D42 -1.08493 -0.00001 0.00048 -0.00013 0.00035 -1.08457 D43 -2.18049 -0.00000 0.00035 0.00000 0.00035 -2.18014 D44 1.02179 -0.00000 0.00029 -0.00002 0.00027 1.02206 D45 0.09534 0.00000 -0.00126 0.00019 -0.00107 0.09427 D46 -3.03377 0.00000 -0.00084 0.00020 -0.00063 -3.03440 D47 -1.95990 -0.00000 -0.00156 0.00012 -0.00144 -1.96134 D48 1.19418 -0.00000 -0.00114 0.00014 -0.00100 1.19317 D49 2.22497 -0.00001 -0.00130 0.00006 -0.00124 2.22374 D50 -0.90413 -0.00000 -0.00088 0.00008 -0.00080 -0.90493 D51 -3.10649 0.00000 -0.00009 0.00009 -0.00000 -3.10650 D52 -0.03184 -0.00000 -0.00003 -0.00010 -0.00014 -0.03198 D53 -0.02356 0.00000 -0.00004 0.00011 0.00007 -0.02349 D54 3.05109 -0.00000 0.00002 -0.00008 -0.00006 3.05103 D55 0.06057 -0.00001 0.00030 -0.00028 0.00002 0.06060 D56 -3.12340 -0.00001 0.00028 -0.00012 0.00016 -3.12324 D57 -3.02128 -0.00001 0.00025 -0.00030 -0.00005 -3.02133 D58 0.07793 -0.00001 0.00023 -0.00014 0.00008 0.07802 D59 3.14000 0.00000 -0.00021 0.00015 -0.00006 3.13994 D60 -0.06245 0.00000 -0.00017 -0.00002 -0.00019 -0.06264 D61 0.06268 0.00001 -0.00027 0.00034 0.00006 0.06274 D62 -3.13977 0.00001 -0.00024 0.00017 -0.00007 -3.13984 D63 -3.10807 -0.00000 0.00024 -0.00023 0.00001 -3.10806 D64 0.09829 -0.00000 0.00036 -0.00015 0.00021 0.09850 D65 0.09522 -0.00000 0.00020 -0.00006 0.00014 0.09536 D66 -2.98161 -0.00000 0.00033 0.00001 0.00034 -2.98127 D67 -0.04076 0.00000 -0.00002 0.00004 0.00002 -0.04073 D68 3.03291 -0.00000 -0.00014 -0.00004 -0.00018 3.03273 D69 3.05281 0.00001 -0.00023 0.00023 0.00000 3.05282 D70 -0.04540 0.00000 -0.00020 0.00007 -0.00013 -0.04553 D71 0.08318 0.00001 0.00038 0.00024 0.00062 0.08380 D72 -3.11595 0.00001 0.00064 0.00010 0.00075 -3.11520 D73 -3.07070 0.00001 -0.00004 0.00023 0.00019 -3.07051 D74 0.01336 0.00000 0.00023 0.00009 0.00032 0.01368 D75 0.00626 0.00000 -0.00015 0.00006 -0.00009 0.00618 D76 3.13657 0.00000 0.00001 0.00005 0.00005 3.13662 D77 -3.12620 -0.00000 -0.00037 -0.00002 -0.00039 -3.12659 D78 0.00411 -0.00000 -0.00022 -0.00003 -0.00025 0.00386 D79 -3.06936 -0.00001 -0.00252 -0.00030 -0.00283 -3.07219 D80 0.07208 -0.00001 -0.00244 -0.00030 -0.00273 0.06934 D81 0.08410 -0.00001 -0.00269 -0.00029 -0.00297 0.08113 D82 -3.05764 -0.00001 -0.00260 -0.00028 -0.00288 -3.06052 D83 -3.13873 0.00000 -0.00002 0.00001 -0.00001 -3.13875 D84 0.00914 -0.00000 -0.00023 -0.00001 -0.00024 0.00890 D85 0.00301 -0.00000 -0.00011 0.00000 -0.00011 0.00291 D86 -3.13230 -0.00000 -0.00032 -0.00001 -0.00033 -3.13263 D87 3.13905 -0.00000 0.00001 -0.00001 0.00000 3.13905 D88 -0.00138 -0.00000 0.00001 -0.00001 -0.00001 -0.00138 D89 -0.00269 0.00000 0.00010 -0.00000 0.00010 -0.00259 D90 3.14007 0.00000 0.00010 -0.00001 0.00009 3.14015 D91 -0.00113 0.00000 0.00005 -0.00000 0.00005 -0.00108 D92 -3.14060 -0.00000 -0.00003 -0.00000 -0.00003 -3.14063 D93 3.13431 0.00000 0.00026 0.00001 0.00027 3.13458 D94 -0.00516 0.00000 0.00018 0.00001 0.00019 -0.00497 D95 -0.00110 0.00000 0.00002 0.00001 0.00002 -0.00108 D96 3.14136 0.00000 -0.00004 0.00002 -0.00002 3.14134 D97 3.13838 0.00000 0.00010 0.00000 0.00010 3.13848 D98 -0.00234 0.00000 0.00004 0.00002 0.00006 -0.00228 D99 0.00142 -0.00000 -0.00003 -0.00001 -0.00003 0.00139 D100 -3.14097 -0.00000 -0.00002 0.00000 -0.00002 -3.14099 D101 -3.14105 -0.00000 0.00003 -0.00002 0.00001 -3.14104 D102 -0.00025 -0.00000 0.00003 -0.00001 0.00002 -0.00023 D103 0.00049 -0.00000 -0.00003 0.00000 -0.00003 0.00047 D104 3.14091 0.00000 -0.00003 0.00001 -0.00002 3.14089 D105 -3.14029 -0.00000 -0.00003 -0.00000 -0.00004 -3.14033 D106 0.00012 0.00000 -0.00003 0.00000 -0.00003 0.00009 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.014691 0.000006 NO RMS Displacement 0.002563 0.000004 NO Predicted change in Energy=-8.504273D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191316 5.350291 7.722053 2 9 0 -0.348144 7.415531 1.487916 3 9 0 2.973838 10.154389 4.811715 4 8 0 2.743582 5.923657 5.047881 5 1 0 1.796808 5.738124 4.993551 6 7 0 5.142707 6.095725 1.608478 7 7 0 4.905090 8.153953 2.515616 8 7 0 4.750621 7.198392 3.457145 9 7 0 1.891947 7.720332 8.748459 10 7 0 -0.115228 9.162470 15.935793 11 6 0 5.138424 7.442311 1.428925 12 6 0 4.890405 5.981328 2.898242 13 6 0 4.430241 7.543801 4.817755 14 6 0 2.934705 7.314934 5.140280 15 6 0 2.025519 8.096124 4.133265 16 6 0 1.202711 7.394126 3.247215 17 6 0 0.436579 8.103697 2.334716 18 6 0 0.408986 9.500587 2.326248 19 6 0 1.255675 10.177115 3.179419 20 6 0 2.061737 9.488030 4.041312 21 6 0 2.584527 7.837327 6.475255 22 6 0 2.215381 7.116292 7.597169 23 6 0 1.748943 5.498474 9.344018 24 6 0 1.637785 6.841099 9.727107 25 6 0 1.264130 7.316896 11.067873 26 6 0 1.071640 6.429996 12.135061 27 6 0 0.716584 6.900554 13.388875 28 6 0 0.549481 8.276347 13.592777 29 6 0 0.742099 9.172432 12.532767 30 6 0 1.096511 8.691482 11.283445 31 6 0 0.182815 8.765563 14.885233 32 1 0 5.318419 7.913549 0.472135 33 1 0 4.800987 5.065589 3.464388 34 1 0 1.185372 6.311503 3.204399 35 1 0 -0.321616 10.002267 1.692610 36 1 0 2.603910 8.914657 6.604331 37 1 0 1.581433 4.616469 9.947179 38 1 0 1.202621 5.361809 11.999281 39 1 0 0.569684 6.209703 14.211754 40 1 0 0.612481 10.237083 12.694073 41 1 0 1.247300 9.376188 10.456452 42 1 0 4.687223 8.591404 4.960338 43 1 0 5.019773 6.924400 5.498492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.041202 0.000000 3 F 5.671135 5.439168 0.000000 4 O 2.790151 4.945483 4.243571 0.000000 5 H 2.784021 4.438917 4.574042 0.966309 0.000000 6 N 6.829508 5.648528 5.606914 4.197011 4.773011 7 N 6.506310 5.403508 3.606044 4.007331 4.651645 8 N 5.306125 5.470138 3.705366 2.860699 3.635648 9 N 2.600044 7.604366 4.753217 4.200905 4.247062 10 N 9.344431 14.554971 11.587551 11.713639 11.623885 11 C 7.257097 5.486951 4.846036 4.597654 5.174669 12 C 5.563492 5.611448 4.974842 3.038606 3.744303 13 C 4.273081 5.825568 2.989367 2.350031 3.197865 14 C 3.328363 4.911922 2.858670 1.407380 1.950043 15 C 4.521778 3.618750 2.365600 2.464092 2.520428 16 C 5.017846 2.345366 3.633677 2.789079 2.478907 17 C 6.299503 1.344036 4.096162 4.175655 3.809929 18 C 7.036787 2.371393 3.630905 5.064785 4.816293 19 C 6.693965 3.613830 2.370019 4.878209 4.825820 20 C 5.539452 4.077083 1.367290 3.766013 3.877981 21 C 2.809710 5.801036 2.878838 2.392661 2.687489 22 C 1.770575 6.632056 4.190948 2.863607 2.975463 23 C 1.687728 8.354114 6.612087 4.430224 4.357326 24 C 2.559131 8.494596 6.076513 4.894859 4.862962 25 C 3.990204 9.715180 7.079123 6.353755 6.298703 26 C 4.679110 10.786508 8.433319 7.299307 7.211499 27 C 6.057311 11.959585 9.447238 8.639168 8.543980 28 C 6.761866 12.168582 9.301161 9.130415 9.052353 29 C 6.312841 11.236728 8.096885 8.401428 8.351447 30 C 5.004565 9.983359 6.895488 7.018259 6.983947 31 C 8.185922 13.475630 10.544877 10.554973 10.469754 32 H 8.301228 5.778388 5.417599 5.614883 6.130042 33 H 5.001914 5.995183 5.572222 2.734345 3.437401 34 H 4.727055 2.552814 4.533194 2.444763 1.975773 35 H 8.019345 2.594958 4.540041 6.106418 5.793690 36 H 3.758223 6.094235 2.210714 3.374630 3.651902 37 H 2.421082 9.116860 7.679867 5.202158 5.083595 38 H 4.390026 10.821804 8.818568 7.142282 7.040947 39 H 6.744220 12.813761 10.473836 9.422538 9.311471 40 H 7.148037 11.595771 8.228876 9.033907 8.996738 41 H 4.957414 9.317953 5.953956 6.588738 6.586407 42 H 4.935731 6.228588 2.323941 3.301860 4.061626 43 H 3.927113 6.718665 3.884629 2.526972 3.471270 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 2.187962 1.350345 0.000000 9 N 8.011624 6.936525 6.036758 0.000000 10 N 15.566720 14.363908 13.537014 7.600414 0.000000 11 C 1.358511 1.319763 2.079317 8.012021 15.524465 12 C 1.319180 2.206109 1.346535 6.799994 14.323190 13 C 3.592212 2.428499 1.439865 4.682364 12.119907 14 C 4.339974 3.387511 2.478725 3.777651 11.369195 15 C 4.482523 3.303342 2.947753 4.632394 12.042406 16 C 4.460367 3.849700 3.559502 5.553840 12.878821 17 C 5.167883 4.472454 4.548668 6.587955 13.653380 18 C 5.875066 4.697258 5.042700 6.827391 13.623834 19 C 5.851036 4.225169 4.600497 6.120035 12.869885 20 C 5.188333 3.491729 3.579636 5.030986 12.096439 21 C 5.767407 4.600435 3.769508 2.379246 9.927057 22 C 6.743531 5.842384 4.855305 1.339755 8.896698 23 C 8.468349 7.977463 6.823128 2.304733 7.768622 24 C 8.874244 8.025240 7.009268 1.339926 6.856354 25 C 10.296348 9.332650 8.372148 2.436514 5.385667 26 C 11.291336 10.497670 9.456826 3.715770 4.829145 27 C 12.610157 11.719315 10.723872 4.856642 3.506418 28 C 13.018305 11.903352 11.024636 5.057547 2.591675 29 C 12.172574 10.895462 10.115928 4.213280 3.509373 30 C 10.803455 9.574395 8.765433 2.828782 4.830578 31 C 14.422233 13.254485 12.406534 6.455513 1.161912 32 H 2.150962 2.098679 3.121559 8.959664 16.438037 33 H 2.149967 3.232491 2.133410 6.590264 14.017472 34 H 4.272473 4.207772 3.682588 5.763735 13.111367 35 H 6.717661 5.604646 6.058291 7.738998 14.269412 36 H 6.272991 4.753072 4.178363 2.555501 9.722721 37 H 9.187209 8.876295 7.670113 3.341754 7.707677 38 H 11.136952 10.556715 9.430240 4.075002 5.628310 39 H 13.407763 12.624401 11.580992 5.820479 3.487155 40 H 12.671393 11.241303 10.567813 4.851694 3.491863 41 H 10.208932 8.827806 8.124430 2.464684 5.650251 42 H 4.203671 2.493089 2.050388 4.787713 11.993759 43 H 3.979199 3.228389 2.077164 4.580294 11.845440 11 12 13 14 15 11 C 0.000000 12 C 2.086834 0.000000 13 C 3.463522 2.517459 0.000000 14 C 4.318189 3.260368 1.546943 0.000000 15 C 4.175058 3.768981 2.560523 1.565552 0.000000 16 C 4.335705 3.964451 3.592485 2.567055 1.398177 17 C 4.833760 4.965740 4.735852 3.838485 2.399909 18 C 5.235387 5.726734 5.119288 4.367506 2.801965 19 C 5.061534 5.558323 4.438058 3.854373 2.415162 20 C 4.524990 4.648111 3.161124 2.586919 1.395411 21 C 5.669556 4.642933 2.498024 1.475695 2.421648 22 C 6.833571 5.524836 3.579597 2.567721 3.604822 23 C 8.826992 7.186791 5.644448 4.730431 5.828913 24 C 9.026392 7.612631 5.691515 4.790147 5.745998 25 C 10.389187 9.037505 7.009974 6.158505 7.019665 26 C 11.497167 10.005153 8.127960 7.292536 8.228888 27 C 12.762702 11.327804 9.363179 8.551672 9.423853 28 C 13.027406 11.767914 9.622782 8.835062 9.575674 29 C 12.067157 10.964290 8.704955 7.931373 8.564884 30 C 10.724227 9.594279 7.364515 6.558378 7.234817 31 C 14.400739 13.175786 10.994883 10.229435 10.929251 32 H 1.081625 3.130922 4.450841 5.275605 4.927515 33 H 3.147346 1.080322 2.847909 3.369150 4.163503 34 H 4.478578 3.732294 3.827616 2.795473 2.180254 35 H 6.036136 6.692284 6.196025 5.450854 3.885772 36 H 5.947805 5.250483 2.899412 2.193624 2.666589 37 H 9.653922 7.905672 6.557132 5.676208 6.790199 38 H 11.469588 9.839332 8.170247 7.338986 8.368264 39 H 13.630606 12.112652 10.243581 9.439624 10.356349 40 H 12.457867 11.505233 9.157808 8.425643 8.936879 41 H 10.018831 9.051178 6.729314 5.946242 6.498221 42 H 3.740972 3.332569 1.088045 2.175563 2.830905 43 H 4.104105 2.769011 1.092981 2.151358 3.493185 16 17 18 19 20 16 C 0.000000 17 C 1.386760 0.000000 18 C 2.432151 1.397188 0.000000 19 C 2.784319 2.384010 1.379302 0.000000 20 C 2.398531 2.733127 2.381845 1.366540 0.000000 21 C 3.539221 4.672119 4.971285 4.254761 2.987007 22 C 4.474907 5.642030 6.060572 5.459504 4.277016 23 C 6.408032 7.592088 8.189108 7.754694 6.643274 24 C 6.517985 7.595031 7.959619 7.358480 6.286036 25 C 7.821281 8.807493 9.050734 8.390985 7.397470 26 C 8.940947 9.962496 10.299536 9.709701 8.708653 27 C 10.165294 11.122966 11.368223 10.735895 9.791905 28 C 10.403638 11.259951 11.333719 10.608942 9.746055 29 C 9.465517 10.258449 10.217225 9.421160 8.599177 30 C 8.140971 8.992260 9.019907 8.240611 7.349466 31 C 11.762844 12.570519 12.582509 11.839324 11.029186 32 H 4.990985 5.228550 5.482605 5.381358 5.081732 33 H 4.291484 5.436388 6.344623 6.227210 5.233958 34 H 1.083607 2.128144 3.397673 3.866332 3.399818 35 H 3.397465 2.142832 1.089476 2.174631 3.385441 36 H 3.942791 4.856397 4.843862 3.891216 2.681749 37 H 7.262804 8.451097 9.127312 8.765242 7.670859 38 H 8.984930 10.075147 10.551157 10.048878 9.005168 39 H 11.046479 12.027841 12.333734 11.744077 10.789418 40 H 9.883011 10.578211 10.395943 9.536557 8.805208 41 H 7.476875 8.260696 8.174256 7.320981 6.467599 42 H 4.063261 5.019932 5.105718 4.178717 2.922623 43 H 4.456327 5.692616 6.161106 5.488778 4.176787 21 22 23 24 25 21 C 0.000000 22 C 1.383781 0.000000 23 C 3.794501 2.426187 0.000000 24 C 3.530345 2.223957 1.400627 0.000000 25 C 4.806916 3.604291 2.552132 1.470936 0.000000 26 C 6.025181 4.729864 3.019336 2.507542 1.400905 27 C 7.222527 5.986384 4.403687 3.776332 2.420784 28 C 7.415745 6.329950 5.216055 4.264709 2.793995 29 C 6.470742 5.546025 4.967878 3.756207 2.421041 30 C 5.105141 4.161938 3.792406 2.477716 1.401446 31 C 8.795316 7.743856 6.620551 5.694450 4.223756 32 H 6.596774 7.812207 9.863269 10.017572 11.360587 33 H 4.654089 5.288725 6.638706 7.237398 8.682783 34 H 3.870952 4.583124 6.218806 6.559792 7.927877 35 H 6.000527 7.044786 9.116766 8.853552 9.880353 36 H 1.085208 2.090645 4.461744 3.871017 4.926567 37 H 4.840907 3.489062 1.081571 2.236200 2.940909 38 H 6.209083 4.845873 2.714326 2.745986 2.166488 39 H 8.158564 6.876261 5.058789 4.653123 3.404720 40 H 6.951366 6.187653 5.913444 4.624590 3.405387 41 H 4.472829 3.770916 4.065196 2.666664 2.148209 42 H 2.699062 3.903695 6.116892 5.923237 7.116455 43 H 2.778115 3.507974 5.245920 5.415346 6.728813 26 27 28 29 30 26 C 0.000000 27 C 1.385475 0.000000 28 C 2.409688 1.400823 0.000000 29 C 2.790649 2.427962 1.401318 0.000000 30 C 2.416648 2.790090 2.409272 1.384820 0.000000 31 C 3.715957 2.449950 1.429762 2.452028 3.716612 32 H 12.500396 13.749372 13.965158 12.960954 11.632460 33 H 9.536781 10.887831 11.444148 10.750638 9.381252 34 H 8.932172 10.212262 10.591665 9.767284 8.422777 35 H 11.124166 12.145003 12.056185 10.923787 9.783321 36 H 6.253828 7.324523 7.312079 6.219255 4.920992 37 H 2.887143 4.220223 5.267828 5.305332 4.315841 38 H 1.084718 2.129539 3.385314 3.875246 3.407403 39 H 2.147823 1.084429 2.157442 3.409764 3.874502 40 H 3.875208 3.409694 2.157806 1.084575 2.147799 41 H 3.395384 3.874213 3.396047 2.146585 1.084194 42 H 8.319902 9.469170 9.578057 8.558228 7.272201 43 H 7.737974 8.987555 9.344984 8.534235 7.209733 31 32 33 34 35 31 C 0.000000 32 H 15.324418 0.000000 33 H 12.862854 4.163195 0.000000 34 H 11.977872 5.207101 3.833088 0.000000 35 H 13.260060 6.136962 7.331511 4.263597 0.000000 36 H 8.628863 6.780458 5.431548 4.510897 5.819502 37 H 6.599659 10.705712 7.252159 6.963841 10.038243 38 H 4.577583 12.503050 9.267166 8.846025 11.405464 39 H 2.671267 14.636622 11.606842 11.025030 13.111328 40 H 2.674167 13.301144 11.378708 10.285537 11.043544 41 H 4.595660 10.881173 8.949799 7.873271 8.925156 42 H 10.900622 4.582779 3.831733 4.532574 6.144676 43 H 10.719000 5.131459 2.764168 4.510115 7.244890 36 37 38 39 40 36 H 0.000000 37 H 5.540263 0.000000 38 H 6.609979 2.215887 0.000000 39 H 8.326328 4.663543 2.452462 0.000000 40 H 6.542136 6.330529 4.959768 4.304066 0.000000 41 H 4.110017 4.798534 4.300878 4.958637 2.480137 42 H 2.673462 7.093280 8.492317 10.402660 8.895079 43 H 3.319698 6.077792 7.698870 9.809945 9.065013 41 42 43 41 H 0.000000 42 H 6.531174 0.000000 43 H 6.695087 1.783003 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170104 0.0584904 0.0554018 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5104639792 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.003061 -0.001808 0.001120 Rot= 1.000000 0.000032 -0.000009 -0.000114 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2935 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1712 222. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570856 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 0.000014001 -0.000023708 -0.000028132 2 9 0.000004321 0.000014137 0.000019628 3 9 0.000016535 0.000021717 0.000017586 4 8 0.000001752 -0.000009814 -0.000016950 5 1 -0.000004280 -0.000002725 0.000013439 6 7 -0.000010404 -0.000005104 0.000031577 7 7 0.000000821 0.000013700 0.000007114 8 7 -0.000019481 0.000014095 0.000017257 9 7 -0.000009043 -0.000007920 -0.000003548 10 7 -0.000003119 0.000000153 -0.000000173 11 6 -0.000001032 -0.000016514 0.000009136 12 6 0.000017569 -0.000015428 -0.000046141 13 6 0.000022426 0.000004842 -0.000022144 14 6 0.000044381 -0.000003262 -0.000010405 15 6 -0.000023241 0.000017822 -0.000012476 16 6 -0.000012968 -0.000015756 0.000005041 17 6 -0.000001965 -0.000030308 -0.000011697 18 6 -0.000002283 0.000024332 0.000003419 19 6 0.000011574 -0.000013681 -0.000002692 20 6 -0.000039809 -0.000008585 -0.000017992 21 6 -0.000020161 0.000022105 0.000030204 22 6 -0.000006569 0.000024896 0.000001046 23 6 -0.000007427 0.000009754 0.000042372 24 6 0.000012388 -0.000012905 -0.000035492 25 6 0.000003229 -0.000017103 0.000005258 26 6 -0.000007804 0.000005535 0.000020675 27 6 0.000008200 -0.000021000 -0.000018138 28 6 -0.000009802 0.000018113 0.000020472 29 6 0.000006617 -0.000009771 -0.000021274 30 6 -0.000001923 0.000031454 0.000020027 31 6 0.000014601 -0.000005488 -0.000010364 32 1 -0.000003633 0.000001599 0.000005159 33 1 0.000000236 -0.000000388 -0.000007624 34 1 0.000010978 0.000002341 -0.000001789 35 1 0.000003043 -0.000000240 -0.000000527 36 1 0.000003757 -0.000006795 -0.000005838 37 1 0.000003464 0.000005711 0.000000349 38 1 -0.000000578 0.000002293 0.000001532 39 1 0.000001714 0.000000295 0.000000994 40 1 0.000000517 0.000002293 0.000000594 41 1 0.000000632 -0.000004063 0.000001363 42 1 -0.000008528 -0.000005613 0.000001659 43 1 -0.000008705 -0.000001016 -0.000002503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046141 RMS 0.000015059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041133 RMS 0.000008070 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= -1.06D-07 DEPred=-8.50D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 6.62D-03 DXMaxT set to 1.23D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00120 0.00253 0.00764 0.00951 0.01196 Eigenvalues --- 0.01234 0.01497 0.01565 0.01727 0.01778 Eigenvalues --- 0.01797 0.01844 0.01998 0.02034 0.02074 Eigenvalues --- 0.02075 0.02096 0.02138 0.02143 0.02177 Eigenvalues --- 0.02181 0.02187 0.02208 0.02215 0.02225 Eigenvalues --- 0.02268 0.02291 0.02311 0.02363 0.02442 Eigenvalues --- 0.02503 0.02534 0.02545 0.03483 0.04462 Eigenvalues --- 0.05514 0.06207 0.06723 0.06949 0.07430 Eigenvalues --- 0.08173 0.08381 0.09527 0.12435 0.12991 Eigenvalues --- 0.15773 0.15944 0.15980 0.15999 0.16000 Eigenvalues --- 0.16002 0.16005 0.16011 0.16079 0.16227 Eigenvalues --- 0.16381 0.17530 0.20146 0.22040 0.22185 Eigenvalues --- 0.22804 0.23003 0.23551 0.23612 0.23759 Eigenvalues --- 0.23908 0.23996 0.24741 0.24928 0.24966 Eigenvalues --- 0.25001 0.25041 0.25343 0.25869 0.26046 Eigenvalues --- 0.27909 0.28350 0.31078 0.32728 0.34340 Eigenvalues --- 0.34600 0.34784 0.34953 0.35184 0.35323 Eigenvalues --- 0.35369 0.35393 0.35450 0.35527 0.35741 Eigenvalues --- 0.35818 0.35868 0.36465 0.36804 0.38859 Eigenvalues --- 0.40439 0.41135 0.41670 0.42418 0.42489 Eigenvalues --- 0.43550 0.44470 0.44577 0.45545 0.46389 Eigenvalues --- 0.46684 0.46782 0.46941 0.47760 0.49032 Eigenvalues --- 0.49221 0.50485 0.51689 0.52344 0.53880 Eigenvalues --- 0.54116 0.54751 0.55142 0.56937 0.59224 Eigenvalues --- 0.61361 0.72217 1.26961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.11892570D-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: 1.51275 -0.04081 -0.61070 0.13876 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00183847 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000186 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 3.34590 0.00002 -0.00012 0.00008 -0.00004 3.34586 R2 3.18934 0.00003 0.00001 0.00008 0.00009 3.18943 R3 2.53986 -0.00002 0.00002 -0.00004 -0.00002 2.53984 R4 2.58380 0.00003 -0.00009 0.00004 -0.00005 2.58376 R5 1.82606 0.00000 0.00003 -0.00000 0.00003 1.82609 R6 2.65956 0.00001 -0.00016 0.00004 -0.00012 2.65944 R7 2.56721 -0.00000 -0.00003 -0.00000 -0.00003 2.56719 R8 2.49289 -0.00004 0.00003 -0.00004 -0.00001 2.49288 R9 2.55178 -0.00001 -0.00001 0.00000 -0.00001 2.55177 R10 2.49399 -0.00000 0.00002 -0.00000 0.00001 2.49400 R11 2.54458 0.00003 -0.00002 0.00004 0.00001 2.54460 R12 2.72095 -0.00002 0.00003 -0.00003 -0.00001 2.72094 R13 2.53177 -0.00001 -0.00001 -0.00002 -0.00003 2.53174 R14 2.53209 -0.00001 0.00002 0.00000 0.00002 2.53212 R15 2.19570 0.00000 -0.00001 0.00000 -0.00001 2.19569 R16 2.04397 -0.00000 0.00001 -0.00001 0.00000 2.04398 R17 2.04151 -0.00000 0.00001 -0.00001 0.00000 2.04152 R18 2.92330 -0.00000 -0.00003 -0.00002 -0.00004 2.92326 R19 2.05611 -0.00001 0.00001 -0.00002 -0.00001 2.05610 R20 2.06544 -0.00000 0.00002 -0.00001 0.00001 2.06544 R21 2.95847 0.00002 0.00016 0.00004 0.00020 2.95867 R22 2.78866 0.00002 -0.00008 0.00006 -0.00002 2.78864 R23 2.64217 -0.00000 0.00004 -0.00001 0.00002 2.64220 R24 2.63694 0.00001 -0.00002 0.00000 -0.00002 2.63693 R25 2.62060 -0.00000 -0.00001 0.00000 -0.00001 2.62058 R26 2.04772 -0.00000 0.00001 -0.00001 0.00000 2.04772 R27 2.64030 0.00002 -0.00002 0.00004 0.00002 2.64032 R28 2.60650 -0.00001 -0.00003 -0.00002 -0.00005 2.60645 R29 2.05881 -0.00000 0.00001 -0.00001 -0.00000 2.05881 R30 2.58239 -0.00002 0.00004 -0.00004 0.00001 2.58239 R31 2.61497 -0.00000 0.00005 0.00000 0.00005 2.61502 R32 2.05075 -0.00001 0.00001 -0.00002 -0.00000 2.05074 R33 2.64680 -0.00002 0.00000 -0.00004 -0.00004 2.64676 R34 2.04387 -0.00000 0.00001 -0.00001 -0.00000 2.04387 R35 2.77967 0.00002 -0.00001 0.00003 0.00003 2.77969 R36 2.64733 0.00001 -0.00000 0.00001 0.00001 2.64733 R37 2.64835 0.00002 -0.00001 0.00002 0.00001 2.64836 R38 2.61817 -0.00002 -0.00000 -0.00002 -0.00002 2.61815 R39 2.04982 -0.00000 0.00000 -0.00001 -0.00000 2.04982 R40 2.64717 0.00001 -0.00002 0.00002 0.00000 2.64718 R41 2.04927 0.00000 0.00001 -0.00000 0.00001 2.04928 R42 2.64811 0.00001 -0.00002 0.00001 -0.00001 2.64810 R43 2.70186 -0.00001 0.00003 -0.00003 0.00000 2.70186 R44 2.61693 -0.00002 0.00002 -0.00002 -0.00000 2.61693 R45 2.04955 0.00000 0.00001 0.00000 0.00001 2.04956 R46 2.04883 -0.00000 0.00000 -0.00001 -0.00000 2.04883 A1 1.55457 -0.00001 0.00003 -0.00002 0.00001 1.55458 A2 1.90345 0.00000 0.00004 -0.00002 0.00002 1.90347 A3 1.78705 -0.00000 -0.00001 0.00002 0.00001 1.78706 A4 1.78520 -0.00001 -0.00002 0.00001 -0.00001 1.78519 A5 1.91593 0.00000 0.00002 -0.00002 0.00000 1.91593 A6 2.11130 -0.00001 0.00003 -0.00003 0.00000 2.11130 A7 2.25511 0.00001 -0.00005 0.00005 -0.00000 2.25511 A8 1.95798 0.00000 0.00000 0.00001 0.00001 1.95799 A9 2.01110 0.00001 0.00001 -0.00001 0.00001 2.01111 A10 2.15106 -0.00000 -0.00001 0.00002 0.00001 2.15106 A11 2.12100 -0.00001 0.00000 -0.00001 -0.00001 2.12099 A12 1.92547 0.00000 -0.00001 0.00000 -0.00001 1.92547 A13 2.21643 -0.00001 -0.00003 -0.00002 -0.00005 2.21639 A14 2.14128 0.00001 0.00004 0.00002 0.00005 2.14133 A15 1.95696 -0.00000 -0.00001 0.00001 0.00001 1.95697 A16 1.87785 0.00001 -0.00000 0.00004 0.00003 1.87788 A17 1.90983 0.00000 -0.00005 0.00002 -0.00004 1.90980 A18 1.92140 -0.00000 0.00003 -0.00003 -0.00000 1.92140 A19 1.88363 -0.00000 0.00003 -0.00006 -0.00003 1.88360 A20 1.91413 0.00000 0.00001 0.00002 0.00003 1.91416 A21 1.83781 -0.00001 0.00010 -0.00006 0.00004 1.83785 A22 1.95215 0.00000 0.00003 -0.00007 -0.00004 1.95212 A23 1.95748 0.00000 0.00014 -0.00001 0.00013 1.95760 A24 1.93212 0.00001 -0.00003 0.00006 0.00003 1.93215 A25 1.94513 0.00001 0.00010 0.00009 0.00019 1.94531 A26 1.84154 -0.00001 -0.00033 -0.00000 -0.00034 1.84120 A27 2.09308 -0.00001 -0.00002 -0.00006 -0.00008 2.09300 A28 2.12357 0.00001 -0.00001 0.00003 0.00001 2.12358 A29 2.06500 0.00001 0.00003 0.00003 0.00007 2.06507 A30 2.07739 -0.00001 -0.00003 -0.00000 -0.00003 2.07736 A31 2.13658 -0.00000 0.00011 -0.00007 0.00005 2.13663 A32 2.06732 0.00001 -0.00009 0.00006 -0.00002 2.06729 A33 2.06593 0.00000 -0.00000 0.00002 0.00002 2.06594 A34 2.09042 -0.00001 -0.00001 -0.00001 -0.00003 2.09040 A35 2.12523 0.00000 0.00001 -0.00001 0.00001 2.12524 A36 2.06520 -0.00000 -0.00000 -0.00002 -0.00002 2.06518 A37 2.06820 0.00000 0.00002 0.00001 0.00003 2.06824 A38 2.14783 -0.00000 -0.00003 0.00001 -0.00002 2.14781 A39 2.10004 0.00000 0.00002 0.00005 0.00008 2.10012 A40 2.05592 0.00001 0.00003 0.00004 0.00006 2.05598 A41 2.09799 -0.00001 0.00003 -0.00000 0.00002 2.09801 A42 2.12850 0.00000 -0.00005 -0.00004 -0.00009 2.12841 A43 2.22976 -0.00001 0.00004 -0.00002 0.00002 2.22977 A44 2.04293 -0.00000 0.00001 -0.00002 -0.00001 2.04292 A45 2.01043 0.00001 -0.00005 0.00004 -0.00001 2.01042 A46 1.96687 -0.00000 0.00001 -0.00002 -0.00000 1.96687 A47 2.19017 -0.00000 0.00001 -0.00000 0.00000 2.19018 A48 2.12490 0.00000 -0.00002 0.00001 -0.00000 2.12490 A49 1.94746 -0.00000 -0.00002 -0.00001 -0.00003 1.94743 A50 2.10010 0.00001 -0.00006 0.00002 -0.00004 2.10007 A51 2.23559 -0.00000 0.00008 -0.00001 0.00007 2.23566 A52 1.99784 0.00001 -0.00002 0.00003 0.00001 1.99786 A53 2.09633 -0.00000 -0.00005 -0.00000 -0.00005 2.09627 A54 2.18896 -0.00001 0.00007 -0.00002 0.00004 2.18900 A55 2.12291 0.00001 0.00002 0.00002 0.00004 2.12296 A56 2.08043 -0.00000 0.00000 -0.00001 -0.00001 2.08042 A57 2.07984 -0.00000 -0.00002 -0.00001 -0.00004 2.07981 A58 2.10550 0.00000 0.00001 0.00001 0.00002 2.10552 A59 2.10772 -0.00000 0.00001 -0.00000 0.00001 2.10773 A60 2.06995 -0.00000 -0.00002 -0.00001 -0.00003 2.06992 A61 2.08963 0.00000 0.00001 0.00000 0.00001 2.08964 A62 2.10023 0.00000 -0.00000 0.00001 0.00000 2.10024 A63 2.09332 -0.00000 -0.00001 -0.00001 -0.00002 2.09331 A64 2.09616 -0.00000 -0.00002 -0.00001 -0.00003 2.09613 A65 2.09235 -0.00000 0.00001 0.00000 0.00001 2.09236 A66 2.09468 0.00000 0.00000 0.00001 0.00002 2.09469 A67 2.08923 0.00000 0.00001 0.00001 0.00002 2.08925 A68 2.09299 -0.00000 -0.00001 -0.00001 -0.00002 2.09297 A69 2.10097 -0.00000 -0.00000 -0.00000 -0.00000 2.10097 A70 2.10601 -0.00000 0.00001 0.00000 0.00001 2.10602 A71 2.07769 -0.00000 0.00001 -0.00002 -0.00001 2.07768 A72 2.09948 0.00000 -0.00001 0.00002 0.00000 2.09949 A73 3.14099 0.00000 0.00003 -0.00001 0.00002 3.14101 A74 3.14152 -0.00001 -0.00014 0.00013 -0.00001 3.14152 D1 -0.00517 0.00000 0.00010 -0.00008 0.00002 -0.00515 D2 3.08351 -0.00000 0.00021 -0.00021 0.00000 3.08351 D3 -0.00050 -0.00000 -0.00003 0.00008 0.00005 -0.00046 D4 3.13304 0.00000 0.00020 0.00005 0.00025 3.13329 D5 -2.86788 -0.00001 0.00036 -0.00047 -0.00011 -2.86798 D6 -0.76821 -0.00000 0.00040 -0.00047 -0.00006 -0.76827 D7 1.29686 -0.00002 0.00010 -0.00053 -0.00043 1.29643 D8 0.00260 -0.00000 -0.00007 0.00005 -0.00002 0.00258 D9 3.13696 -0.00000 -0.00001 -0.00002 -0.00002 3.13694 D10 -0.00548 0.00000 0.00003 0.00003 0.00006 -0.00542 D11 3.13670 -0.00000 -0.00000 -0.00002 -0.00002 3.13668 D12 -0.00468 0.00000 -0.00006 0.00012 0.00006 -0.00462 D13 -3.10600 -0.00000 0.00002 0.00001 0.00003 -3.10596 D14 0.00126 -0.00000 0.00008 -0.00011 -0.00003 0.00124 D15 -3.13323 -0.00000 0.00002 -0.00004 -0.00002 -3.13325 D16 0.00675 -0.00000 0.00002 -0.00010 -0.00008 0.00667 D17 -3.13540 -0.00000 0.00005 -0.00005 -0.00000 -3.13541 D18 3.10377 -0.00000 -0.00007 0.00002 -0.00005 3.10372 D19 -0.03838 0.00000 -0.00004 0.00007 0.00003 -0.03835 D20 1.78243 0.00000 -0.00012 0.00009 -0.00003 1.78240 D21 -0.33274 0.00000 -0.00015 0.00009 -0.00006 -0.33279 D22 -2.41137 -0.00000 -0.00012 0.00004 -0.00009 -2.41146 D23 -1.31024 -0.00000 -0.00002 -0.00004 -0.00006 -1.31031 D24 2.85777 0.00000 -0.00005 -0.00004 -0.00009 2.85768 D25 0.77914 -0.00001 -0.00003 -0.00010 -0.00012 0.77902 D26 0.00962 -0.00000 -0.00014 0.00006 -0.00008 0.00954 D27 -3.08131 0.00000 -0.00025 0.00018 -0.00007 -3.08138 D28 -0.01021 -0.00000 0.00012 0.00001 0.00012 -0.01008 D29 -3.14130 -0.00000 0.00003 -0.00003 -0.00000 -3.14130 D30 1.14589 -0.00000 -0.00002 -0.00024 -0.00026 1.14563 D31 -0.96693 -0.00000 -0.00011 -0.00015 -0.00026 -0.96718 D32 -3.01082 -0.00000 0.00026 -0.00024 0.00002 -3.01079 D33 -3.04739 0.00000 -0.00001 -0.00020 -0.00021 -3.04761 D34 1.12298 -0.00000 -0.00010 -0.00011 -0.00021 1.12277 D35 -0.92091 0.00000 0.00027 -0.00020 0.00007 -0.92084 D36 -0.95875 0.00000 0.00003 -0.00023 -0.00020 -0.95895 D37 -3.07156 -0.00000 -0.00005 -0.00014 -0.00020 -3.07176 D38 1.16773 0.00000 0.00032 -0.00023 0.00009 1.16782 D39 -0.04725 -0.00000 0.00023 -0.00007 0.00016 -0.04709 D40 -3.12824 -0.00000 0.00020 -0.00006 0.00014 -3.12810 D41 1.99641 -0.00001 0.00035 -0.00015 0.00020 1.99661 D42 -1.08457 -0.00001 0.00033 -0.00014 0.00018 -1.08439 D43 -2.18014 0.00000 0.00025 -0.00002 0.00024 -2.17990 D44 1.02206 0.00000 0.00023 -0.00001 0.00022 1.02228 D45 0.09427 0.00000 -0.00091 0.00032 -0.00059 0.09369 D46 -3.03440 0.00000 -0.00056 0.00026 -0.00029 -3.03469 D47 -1.96134 0.00001 -0.00119 0.00035 -0.00084 -1.96218 D48 1.19317 0.00001 -0.00084 0.00029 -0.00055 1.19262 D49 2.22374 -0.00000 -0.00101 0.00023 -0.00078 2.22296 D50 -0.90493 -0.00000 -0.00065 0.00017 -0.00048 -0.90542 D51 -3.10650 0.00000 -0.00001 0.00010 0.00010 -3.10640 D52 -0.03198 -0.00000 -0.00009 -0.00002 -0.00011 -0.03209 D53 -0.02349 0.00000 0.00002 0.00010 0.00011 -0.02338 D54 3.05103 -0.00000 -0.00007 -0.00003 -0.00010 3.05093 D55 0.06060 -0.00000 0.00008 -0.00013 -0.00004 0.06055 D56 -3.12324 -0.00001 0.00013 -0.00024 -0.00011 -3.12335 D57 -3.02133 -0.00000 0.00006 -0.00011 -0.00006 -3.02139 D58 0.07802 -0.00001 0.00011 -0.00023 -0.00012 0.07789 D59 3.13994 0.00000 -0.00006 0.00008 0.00002 3.13995 D60 -0.06264 0.00000 -0.00014 0.00007 -0.00007 -0.06271 D61 0.06274 0.00001 0.00001 0.00021 0.00022 0.06295 D62 -3.13984 0.00001 -0.00007 0.00020 0.00013 -3.13971 D63 -3.10806 -0.00000 0.00006 -0.00013 -0.00007 -3.10812 D64 0.09850 -0.00000 0.00019 -0.00013 0.00006 0.09856 D65 0.09536 -0.00000 0.00013 -0.00012 0.00002 0.09538 D66 -2.98127 -0.00000 0.00027 -0.00012 0.00014 -2.98112 D67 -0.04073 -0.00000 -0.00000 -0.00001 -0.00002 -0.04075 D68 3.03273 -0.00000 -0.00014 -0.00001 -0.00015 3.03258 D69 3.05282 0.00000 -0.00006 0.00007 0.00001 3.05282 D70 -0.04553 0.00001 -0.00012 0.00019 0.00008 -0.04546 D71 0.08380 0.00001 0.00045 0.00015 0.00060 0.08440 D72 -3.11520 0.00000 0.00058 0.00001 0.00058 -3.11461 D73 -3.07051 0.00001 0.00011 0.00021 0.00032 -3.07019 D74 0.01368 0.00000 0.00023 0.00007 0.00030 0.01397 D75 0.00618 0.00000 -0.00004 -0.00007 -0.00011 0.00607 D76 3.13662 0.00000 0.00006 -0.00003 0.00002 3.13665 D77 -3.12659 -0.00000 -0.00030 -0.00003 -0.00033 -3.12692 D78 0.00386 -0.00000 -0.00020 0.00000 -0.00020 0.00366 D79 -3.07219 -0.00001 -0.00221 -0.00022 -0.00243 -3.07462 D80 0.06934 -0.00001 -0.00213 -0.00023 -0.00236 0.06699 D81 0.08113 -0.00001 -0.00231 -0.00026 -0.00257 0.07856 D82 -3.06052 -0.00001 -0.00223 -0.00027 -0.00250 -3.06302 D83 -3.13875 0.00000 -0.00001 -0.00001 -0.00001 -3.13876 D84 0.00890 -0.00000 -0.00019 -0.00001 -0.00020 0.00870 D85 0.00291 -0.00000 -0.00009 0.00000 -0.00008 0.00282 D86 -3.13263 -0.00000 -0.00026 -0.00001 -0.00027 -3.13290 D87 3.13905 -0.00000 0.00000 0.00001 0.00001 3.13906 D88 -0.00138 -0.00000 -0.00001 0.00000 -0.00000 -0.00139 D89 -0.00259 0.00000 0.00008 -0.00000 0.00008 -0.00252 D90 3.14015 0.00000 0.00007 -0.00001 0.00006 3.14022 D91 -0.00108 -0.00000 0.00004 -0.00000 0.00004 -0.00105 D92 -3.14063 -0.00000 -0.00002 -0.00001 -0.00003 -3.14067 D93 3.13458 0.00000 0.00021 0.00001 0.00022 3.13480 D94 -0.00497 0.00000 0.00015 0.00000 0.00015 -0.00482 D95 -0.00108 0.00000 0.00002 -0.00000 0.00002 -0.00106 D96 3.14134 0.00000 -0.00001 -0.00001 -0.00001 3.14133 D97 3.13848 0.00000 0.00008 0.00000 0.00009 3.13856 D98 -0.00228 0.00000 0.00005 0.00000 0.00005 -0.00223 D99 0.00139 -0.00000 -0.00003 0.00001 -0.00003 0.00136 D100 -3.14099 -0.00000 -0.00002 0.00001 -0.00001 -3.14101 D101 -3.14104 -0.00000 -0.00000 0.00001 0.00001 -3.14103 D102 -0.00023 -0.00000 0.00001 0.00001 0.00002 -0.00022 D103 0.00047 -0.00000 -0.00002 -0.00000 -0.00002 0.00045 D104 3.14089 0.00000 -0.00001 0.00000 -0.00001 3.14088 D105 -3.14033 -0.00000 -0.00003 -0.00000 -0.00003 -3.14037 D106 0.00009 -0.00000 -0.00003 0.00000 -0.00002 0.00007 Item Value Threshold Converged? Maximum Force 0.000041 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.010997 0.000006 NO RMS Displacement 0.001838 0.000004 NO Predicted change in Energy=-5.486332D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.192739 5.350155 7.722273 2 9 0 -0.349425 7.414584 1.490053 3 9 0 2.973808 10.154458 4.811782 4 8 0 2.745075 5.923592 5.047881 5 1 0 1.798317 5.737732 4.994124 6 7 0 5.142554 6.096171 1.607632 7 7 0 4.904510 8.154397 2.514659 8 7 0 4.750923 7.198879 3.456366 9 7 0 1.892588 7.720175 8.748421 10 7 0 -0.116765 9.163016 15.934970 11 6 0 5.137587 7.442720 1.427928 12 6 0 4.891007 5.981806 2.897541 13 6 0 4.431055 7.544297 4.817089 14 6 0 2.935792 7.314853 5.140366 15 6 0 2.025691 8.095894 4.133898 16 6 0 1.202510 7.393611 3.248401 17 6 0 0.435675 8.102952 2.336324 18 6 0 0.407704 9.499844 2.327827 19 6 0 1.254706 10.176583 3.180474 20 6 0 2.061472 9.487805 4.041958 21 6 0 2.585787 7.837186 6.475396 22 6 0 2.216462 7.116132 7.597274 23 6 0 1.749846 5.498341 9.344144 24 6 0 1.638238 6.840959 9.727053 25 6 0 1.264103 7.316868 11.067661 26 6 0 1.068576 6.429880 12.134227 27 6 0 0.713145 6.900572 13.387873 28 6 0 0.548669 8.276610 13.592269 29 6 0 0.744268 9.172775 12.532879 30 6 0 1.099039 8.691692 11.283712 31 6 0 0.181607 8.765970 14.884559 32 1 0 5.316875 7.913933 0.470991 33 1 0 4.802286 5.066062 3.463793 34 1 0 1.185513 6.310985 3.205524 35 1 0 -0.323470 10.001340 1.694705 36 1 0 2.605195 8.914510 6.604503 37 1 0 1.582584 4.616314 9.947338 38 1 0 1.197282 5.361468 11.998057 39 1 0 0.563864 6.209630 14.210254 40 1 0 0.616669 10.237619 12.694552 41 1 0 1.252112 9.376475 10.457204 42 1 0 4.687685 8.592008 4.959480 43 1 0 5.021145 6.925149 5.497580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.040244 0.000000 3 F 5.671187 5.439179 0.000000 4 O 2.790390 4.945415 4.243617 0.000000 5 H 2.783627 4.438822 4.574111 0.966326 0.000000 6 N 6.829845 5.649236 5.607114 4.196784 4.772916 7 N 6.506667 5.403793 3.606193 4.007102 4.651500 8 N 5.306604 5.470509 3.705501 2.860542 3.635593 9 N 2.600013 7.602889 4.753094 4.201005 4.246612 10 N 9.344523 14.552208 11.587058 11.713782 11.623348 11 C 7.257392 5.487436 4.846229 4.597383 5.174502 12 C 5.563962 5.612130 4.975037 3.038482 3.744324 13 C 4.273688 5.825717 2.989404 2.349995 3.197863 14 C 3.328425 4.911963 2.858805 1.407315 1.950012 15 C 4.521441 3.618740 2.365615 2.464098 2.520440 16 C 5.017150 2.345364 3.633722 2.789013 2.478804 17 C 6.298699 1.344026 4.096180 4.175581 3.809850 18 C 7.036072 2.371375 3.630901 5.064739 4.816267 19 C 6.693449 3.613779 2.370014 4.878150 4.825789 20 C 5.539142 4.077117 1.367265 3.766007 3.878004 21 C 2.809718 5.800665 2.878875 2.392700 2.687375 22 C 1.770555 6.631063 4.190938 2.863736 2.975100 23 C 1.687773 8.352584 6.612095 4.430484 4.356871 24 C 2.559124 8.492822 6.076423 4.895029 4.862443 25 C 3.990231 9.713063 7.078914 6.353915 6.298166 26 C 4.679197 10.783265 8.433303 7.299539 7.210594 27 C 6.057394 11.956228 9.447101 8.639369 8.543115 28 C 6.761950 12.166072 9.300783 9.130578 9.051830 29 C 6.312877 11.235275 8.096289 8.401524 8.351249 30 C 5.004589 9.982225 6.894949 7.018362 6.983824 31 C 8.186012 13.472974 10.544436 10.555128 10.469225 32 H 8.301462 5.778823 5.417783 5.614582 6.129832 33 H 5.002509 5.995943 5.572448 2.734376 3.437570 34 H 4.726385 2.552804 4.533250 2.444706 1.975661 35 H 8.018504 2.594968 4.540006 6.106373 5.793660 36 H 3.758212 6.094026 2.210700 3.374645 3.651888 37 H 2.421100 9.115297 7.679875 5.202407 5.083153 38 H 4.390147 10.817844 8.818807 7.142590 7.039737 39 H 6.744318 12.809743 10.473813 9.422769 9.310403 40 H 7.148067 11.594984 8.228067 9.033964 8.996769 41 H 4.957407 9.317925 5.953175 6.588787 6.586655 42 H 4.936334 6.228622 2.323884 3.301817 4.061593 43 H 3.928072 6.718842 3.884629 2.527022 3.471318 6 7 8 9 10 6 N 0.000000 7 N 2.261781 0.000000 8 N 2.187957 1.350339 0.000000 9 N 8.011899 6.936859 6.037191 0.000000 10 N 15.567228 14.364375 13.537643 7.600380 0.000000 11 C 1.358496 1.319770 2.079310 8.012280 15.524880 12 C 1.319174 2.206112 1.346542 6.800385 14.323841 13 C 3.592202 2.428491 1.439860 4.682960 12.120651 14 C 4.339953 3.387480 2.478711 3.777648 11.369137 15 C 4.482828 3.303477 2.947978 4.631707 12.041352 16 C 4.460876 3.849932 3.559832 5.552753 12.877123 17 C 5.168449 4.472688 4.548978 6.586660 13.651084 18 C 5.875583 4.697488 5.042974 6.826136 13.621412 19 C 5.851406 4.225354 4.600692 6.119058 12.868000 20 C 5.188659 3.491917 3.579839 5.030291 12.095203 21 C 5.767436 4.600493 3.769588 2.379256 9.926991 22 C 6.743748 5.842650 4.855662 1.339740 8.896677 23 C 8.468853 7.977995 6.823798 2.304735 7.768724 24 C 8.874680 8.025727 7.009881 1.339938 6.856399 25 C 10.296826 9.333159 8.372792 2.436498 5.385700 26 C 11.292380 10.498783 9.458135 3.715850 4.829153 27 C 12.611138 11.720341 10.725086 4.856681 3.506438 28 C 13.018818 11.903854 11.025288 5.057529 2.591672 29 C 12.172568 10.895386 10.115959 4.213170 3.509373 30 C 10.803392 9.574267 8.765392 2.828652 4.830582 31 C 14.422746 13.254971 12.407176 6.455489 1.161910 32 H 2.150953 2.098677 3.121549 8.959862 16.438348 33 H 2.149939 3.232509 2.133448 6.590747 14.018286 34 H 4.272889 4.207898 3.682856 5.762767 13.109874 35 H 6.718284 5.604936 6.058605 7.737540 14.266417 36 H 6.272953 4.753046 4.178314 2.555510 9.722573 37 H 9.187712 8.876820 7.670771 3.341774 7.707920 38 H 11.138487 10.558354 9.432123 4.075179 5.628301 39 H 13.409076 12.625777 11.582581 5.820555 3.487175 40 H 12.671030 11.240801 10.567406 4.851540 3.491849 41 H 10.208372 8.827090 8.123751 2.464443 5.650248 42 H 4.203688 2.493124 2.050405 4.788396 11.994589 43 H 3.979150 3.228385 2.077138 4.581256 11.846742 11 12 13 14 15 11 C 0.000000 12 C 2.086824 0.000000 13 C 3.463513 2.517459 0.000000 14 C 4.318154 3.260390 1.546921 0.000000 15 C 4.175261 3.769348 2.560622 1.565659 0.000000 16 C 4.336054 3.965010 3.592630 2.567099 1.398189 17 C 4.834156 4.966307 4.735963 3.838533 2.399890 18 C 5.235778 5.727230 5.119369 4.367584 2.801936 19 C 5.061837 5.558677 4.438089 3.854442 2.415099 20 C 4.525264 4.648439 3.161166 2.587016 1.395402 21 C 5.669588 4.643008 2.498155 1.475683 2.421415 22 C 6.833773 5.525158 3.580107 2.567746 3.604344 23 C 8.827450 7.187442 5.645267 4.730532 5.828382 24 C 9.026796 7.613205 5.692298 4.790190 5.745291 25 C 10.389618 9.038124 7.010774 6.158520 7.018829 26 C 11.498154 10.006404 8.129495 7.292720 8.227815 27 C 12.763617 11.328977 9.364591 8.551793 9.422719 28 C 13.027845 11.768570 9.623564 8.835044 9.574708 29 C 12.067074 10.964372 8.705041 7.931197 8.564146 30 C 10.724099 9.594289 7.364514 6.558205 7.234190 31 C 14.401169 13.176442 10.995647 10.229398 10.928237 32 H 1.081625 3.130914 4.450829 5.275558 4.927666 33 H 3.147328 1.080324 2.847959 3.369237 4.163941 34 H 4.478790 3.732814 3.827760 2.795504 2.180294 35 H 6.036626 6.692849 6.196116 5.450924 3.885736 36 H 5.947782 5.250453 2.899327 2.193603 2.666429 37 H 9.654375 7.906318 6.557921 5.676290 6.789691 38 H 11.471062 9.841129 8.172413 7.339350 8.367100 39 H 13.631849 12.114187 10.245391 9.439832 10.355089 40 H 12.457407 11.504926 9.157398 8.425355 8.936281 41 H 10.018191 9.050626 6.728555 5.945909 6.497885 42 H 3.741008 3.332580 1.088041 2.175540 2.830888 43 H 4.104084 2.768941 1.092986 2.151318 3.493282 16 17 18 19 20 16 C 0.000000 17 C 1.386753 0.000000 18 C 2.432158 1.397198 0.000000 19 C 2.784291 2.383978 1.379274 0.000000 20 C 2.398582 2.733170 2.381877 1.366544 0.000000 21 C 3.538886 4.671780 4.970996 4.254535 2.986816 22 C 4.474124 5.641153 6.059765 5.458888 4.276578 23 C 6.407004 7.590821 8.187922 7.753833 6.642748 24 C 6.516764 7.593527 7.958168 7.357390 6.285318 25 C 7.819879 8.805706 9.048950 8.389623 7.396571 26 C 8.938938 9.959851 10.296937 9.707838 8.707558 27 C 10.163241 11.120226 11.365480 10.733897 9.790704 28 C 10.402058 11.257851 11.331541 10.607256 9.744948 29 C 9.464509 10.257167 10.215837 9.419961 8.598256 30 C 8.140144 8.991241 9.018810 8.239636 7.348679 31 C 11.761198 12.568307 12.580191 11.837524 11.028007 32 H 4.991267 5.228892 5.482966 5.381645 5.081981 33 H 4.292116 5.437019 6.345170 6.227601 5.234324 34 H 1.083608 2.128123 3.397670 3.866299 3.399869 35 H 3.397475 2.142861 1.089476 2.174594 3.385449 36 H 3.942598 4.856211 4.843711 3.891095 2.681592 37 H 7.261789 8.449826 9.126125 8.764391 7.670350 38 H 8.982545 10.071984 10.548125 10.046811 9.004055 39 H 11.044088 12.024612 12.330529 11.741807 10.788118 40 H 9.882376 10.577449 10.395045 9.535643 8.804377 41 H 7.476700 8.260576 8.174045 7.320586 6.467058 42 H 4.063298 5.019932 5.105683 4.178646 2.922549 43 H 4.456482 5.692740 6.161187 5.488794 4.176805 21 22 23 24 25 21 C 0.000000 22 C 1.383810 0.000000 23 C 3.794563 2.426218 0.000000 24 C 3.530381 2.223966 1.400607 0.000000 25 C 4.806919 3.604285 2.552155 1.470950 0.000000 26 C 6.025347 4.729961 3.019347 2.507586 1.400908 27 C 7.222629 5.986441 4.403720 3.776367 2.420794 28 C 7.415715 6.329946 5.216145 4.264756 2.794029 29 C 6.470555 5.545930 4.967965 3.756222 2.421050 30 C 5.104949 4.161834 3.792488 2.477728 1.401452 31 C 8.795268 7.743845 6.620648 5.694498 4.223791 32 H 6.596788 7.812358 9.863651 10.017901 11.360935 33 H 4.654218 5.289133 6.639487 7.238086 8.683529 34 H 3.870675 4.582421 6.217838 6.558672 7.926611 35 H 6.000195 7.043862 9.115346 8.851831 9.878212 36 H 1.085206 2.090662 4.461777 3.871038 4.926537 37 H 4.840952 3.489082 1.081569 2.236218 2.941011 38 H 6.209422 4.846078 2.714281 2.746051 2.166493 39 H 8.158746 6.876360 5.058805 4.653164 3.404732 40 H 6.951072 6.187509 5.913550 4.624602 3.405398 41 H 4.472459 3.770719 4.065287 2.666656 2.148205 42 H 2.699209 3.904242 6.117757 5.924108 7.117357 43 H 2.778292 3.508765 5.247212 5.416604 6.730127 26 27 28 29 30 26 C 0.000000 27 C 1.385464 0.000000 28 C 2.409689 1.400825 0.000000 29 C 2.790622 2.427940 1.401313 0.000000 30 C 2.416630 2.790075 2.409281 1.384817 0.000000 31 C 3.715960 2.449962 1.429763 2.452036 3.716624 32 H 12.501261 13.750166 13.965502 12.960808 11.632282 33 H 9.538187 10.889163 11.444951 10.750856 9.381385 34 H 8.930260 10.210337 10.590266 9.766478 8.422136 35 H 11.121004 12.141644 12.053520 10.922115 9.782012 36 H 6.253993 7.324610 7.311983 6.218954 4.920686 37 H 2.887163 4.220313 5.268043 5.305576 4.316066 38 H 1.084717 2.129511 3.385301 3.875218 3.407395 39 H 2.147820 1.084433 2.157439 3.409745 3.874492 40 H 3.875185 3.409675 2.157794 1.084579 2.147798 41 H 3.395367 3.874197 3.396052 2.146584 1.084193 42 H 8.321643 9.470783 9.578934 8.558282 7.272155 43 H 7.740361 8.989783 9.346309 8.534573 7.209919 31 32 33 34 35 31 C 0.000000 32 H 15.324748 0.000000 33 H 12.863666 4.163176 0.000000 34 H 11.976420 5.207233 3.833743 0.000000 35 H 13.257205 6.137446 7.332122 4.263604 0.000000 36 H 8.628741 6.780437 5.431558 4.510754 5.819312 37 H 6.599889 10.706090 7.252938 6.962875 10.036807 38 H 4.577568 12.504374 9.269142 8.843662 11.401761 39 H 2.671270 14.637728 11.608548 11.022740 13.107379 40 H 2.674166 13.300635 11.378545 10.285120 11.042477 41 H 4.595669 10.880523 8.949368 7.873279 8.924926 42 H 10.901477 4.582816 3.831776 4.532620 6.144644 43 H 10.720314 5.131446 2.764126 4.510298 7.244979 36 37 38 39 40 36 H 0.000000 37 H 5.540286 0.000000 38 H 6.610352 2.215663 0.000000 39 H 8.326515 4.663571 2.452429 0.000000 40 H 6.541678 6.330817 4.959745 4.304049 0.000000 41 H 4.109446 4.798782 4.300874 4.958626 2.480137 42 H 2.673364 7.094119 8.494756 10.404731 8.894523 43 H 3.319586 6.079043 7.702158 9.812747 9.064672 41 42 43 41 H 0.000000 42 H 6.530201 0.000000 43 H 6.694213 1.783021 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169640 0.0584950 0.0554072 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5194273370 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.002335 -0.001301 0.000771 Rot= 1.000000 0.000022 -0.000007 -0.000086 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2493 1701. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 3450 2645. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570864 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009847 -0.000028444 -0.000013060 2 9 0.000004597 0.000008863 0.000015594 3 9 0.000024695 0.000022460 0.000019696 4 8 -0.000019533 -0.000038028 -0.000007662 5 1 0.000014121 -0.000000687 0.000011700 6 7 -0.000002953 -0.000011328 0.000027334 7 7 -0.000004580 0.000009625 -0.000001259 8 7 -0.000013888 0.000007689 0.000019417 9 7 -0.000005260 -0.000007587 -0.000008127 10 7 -0.000004621 0.000001736 0.000006726 11 6 -0.000000053 -0.000000106 0.000007004 12 6 0.000005756 -0.000014688 -0.000043323 13 6 0.000020112 -0.000002452 -0.000010329 14 6 0.000026576 0.000041194 -0.000025559 15 6 -0.000005860 -0.000007277 0.000003262 16 6 -0.000008311 -0.000003882 -0.000004040 17 6 -0.000007682 -0.000028899 -0.000014440 18 6 -0.000006485 0.000018964 0.000004691 19 6 0.000021495 0.000002513 0.000009425 20 6 -0.000051584 -0.000012280 -0.000036788 21 6 -0.000016450 0.000005694 0.000034794 22 6 -0.000001958 0.000031236 0.000000309 23 6 -0.000004128 0.000008011 0.000019192 24 6 0.000011326 -0.000006897 -0.000022654 25 6 0.000001722 -0.000013836 0.000007461 26 6 -0.000003546 -0.000001823 0.000010719 27 6 0.000005054 -0.000018432 -0.000006127 28 6 -0.000008339 0.000012656 0.000018274 29 6 0.000004759 0.000000694 -0.000018220 30 6 -0.000001236 0.000025585 0.000016152 31 6 0.000016265 -0.000006883 -0.000019771 32 1 -0.000003310 0.000000836 0.000005075 33 1 0.000000178 0.000004178 -0.000003760 34 1 0.000009303 0.000003398 0.000004257 35 1 0.000001923 -0.000003340 -0.000001782 36 1 -0.000000106 -0.000005493 -0.000006660 37 1 0.000003182 0.000004671 -0.000000504 38 1 -0.000000895 0.000004684 0.000003077 39 1 0.000002291 0.000000841 -0.000001987 40 1 0.000001148 -0.000000154 -0.000000844 41 1 -0.000000065 -0.000003042 0.000002442 42 1 -0.000005066 -0.000004024 0.000002187 43 1 -0.000008443 0.000004053 -0.000001889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051584 RMS 0.000014374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039533 RMS 0.000007397 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= -7.16D-08 DEPred=-5.49D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 5.40D-03 DXMaxT set to 1.23D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00093 0.00270 0.00627 0.00923 0.01197 Eigenvalues --- 0.01270 0.01504 0.01571 0.01724 0.01784 Eigenvalues --- 0.01800 0.01849 0.01999 0.02034 0.02072 Eigenvalues --- 0.02074 0.02084 0.02138 0.02143 0.02149 Eigenvalues --- 0.02179 0.02181 0.02195 0.02209 0.02215 Eigenvalues --- 0.02265 0.02300 0.02310 0.02369 0.02470 Eigenvalues --- 0.02482 0.02527 0.02594 0.03509 0.04516 Eigenvalues --- 0.05514 0.06233 0.06826 0.07028 0.07577 Eigenvalues --- 0.08061 0.08387 0.09463 0.12598 0.13244 Eigenvalues --- 0.15768 0.15876 0.15978 0.15993 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16086 0.16359 Eigenvalues --- 0.16464 0.17522 0.20307 0.22033 0.22325 Eigenvalues --- 0.22944 0.23422 0.23461 0.23591 0.23765 Eigenvalues --- 0.23924 0.23972 0.24757 0.24912 0.24968 Eigenvalues --- 0.25009 0.25046 0.25393 0.25868 0.26229 Eigenvalues --- 0.27821 0.28373 0.31028 0.32709 0.34368 Eigenvalues --- 0.34572 0.34666 0.34955 0.35164 0.35325 Eigenvalues --- 0.35369 0.35407 0.35451 0.35527 0.35729 Eigenvalues --- 0.35813 0.35871 0.36484 0.36694 0.38812 Eigenvalues --- 0.40166 0.41145 0.41728 0.42462 0.42598 Eigenvalues --- 0.43730 0.44537 0.44945 0.45538 0.46439 Eigenvalues --- 0.46688 0.46824 0.46876 0.48184 0.49031 Eigenvalues --- 0.49349 0.50508 0.51725 0.52344 0.53544 Eigenvalues --- 0.54018 0.54524 0.55456 0.57095 0.60102 Eigenvalues --- 0.63302 0.68433 1.27330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-8.43210848D-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: 1.71501 -0.07560 -1.28476 0.64535 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00156482 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000148 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 3.34586 0.00002 -0.00002 0.00005 0.00003 3.34589 R2 3.18943 0.00001 0.00011 -0.00004 0.00007 3.18950 R3 2.53984 -0.00002 -0.00003 -0.00000 -0.00003 2.53981 R4 2.58376 0.00004 -0.00005 0.00007 0.00002 2.58377 R5 1.82609 -0.00001 0.00004 -0.00003 0.00001 1.82610 R6 2.65944 0.00004 -0.00012 0.00008 -0.00005 2.65939 R7 2.56719 0.00001 -0.00003 0.00002 -0.00001 2.56718 R8 2.49288 -0.00003 -0.00002 -0.00002 -0.00004 2.49284 R9 2.55177 -0.00000 -0.00001 0.00000 -0.00001 2.55176 R10 2.49400 -0.00000 0.00002 -0.00001 0.00000 2.49401 R11 2.54460 0.00002 0.00002 0.00001 0.00003 2.54462 R12 2.72094 -0.00002 -0.00001 -0.00002 -0.00003 2.72091 R13 2.53174 -0.00001 -0.00003 -0.00001 -0.00004 2.53170 R14 2.53212 -0.00000 0.00003 -0.00002 0.00001 2.53212 R15 2.19569 0.00001 -0.00001 0.00001 -0.00000 2.19569 R16 2.04398 -0.00001 0.00000 -0.00000 -0.00000 2.04397 R17 2.04152 -0.00001 0.00000 0.00000 0.00000 2.04152 R18 2.92326 -0.00001 -0.00003 -0.00003 -0.00006 2.92319 R19 2.05610 -0.00000 -0.00001 0.00001 -0.00001 2.05609 R20 2.06544 -0.00001 0.00001 -0.00001 -0.00000 2.06544 R21 2.95867 0.00001 0.00022 -0.00008 0.00014 2.95881 R22 2.78864 0.00002 -0.00002 0.00003 0.00001 2.78865 R23 2.64220 -0.00000 0.00002 0.00000 0.00002 2.64221 R24 2.63693 0.00001 -0.00002 0.00000 -0.00001 2.63692 R25 2.62058 0.00000 -0.00001 0.00000 -0.00001 2.62058 R26 2.04772 -0.00000 0.00000 -0.00001 -0.00001 2.04772 R27 2.64032 0.00002 0.00003 -0.00000 0.00003 2.64035 R28 2.60645 0.00000 -0.00007 0.00004 -0.00003 2.60642 R29 2.05881 -0.00000 -0.00000 0.00000 -0.00000 2.05881 R30 2.58239 -0.00002 -0.00001 -0.00000 -0.00001 2.58238 R31 2.61502 -0.00001 0.00006 -0.00003 0.00003 2.61505 R32 2.05074 -0.00001 -0.00001 -0.00000 -0.00001 2.05073 R33 2.64676 -0.00001 -0.00005 0.00002 -0.00004 2.64673 R34 2.04387 -0.00000 -0.00001 0.00000 -0.00000 2.04387 R35 2.77969 0.00001 0.00004 -0.00001 0.00003 2.77972 R36 2.64733 0.00001 0.00001 -0.00001 0.00000 2.64733 R37 2.64836 0.00002 0.00002 0.00000 0.00002 2.64838 R38 2.61815 -0.00001 -0.00003 0.00001 -0.00002 2.61813 R39 2.04982 -0.00001 -0.00000 -0.00000 -0.00001 2.04981 R40 2.64718 0.00001 0.00001 0.00000 0.00001 2.64719 R41 2.04928 -0.00000 0.00001 -0.00001 0.00000 2.04928 R42 2.64810 0.00001 -0.00001 0.00001 -0.00000 2.64810 R43 2.70186 -0.00002 -0.00000 -0.00001 -0.00002 2.70184 R44 2.61693 -0.00002 -0.00001 -0.00000 -0.00002 2.61691 R45 2.04956 -0.00000 0.00001 -0.00000 0.00001 2.04956 R46 2.04883 -0.00000 -0.00000 0.00000 -0.00000 2.04882 A1 1.55458 -0.00001 0.00001 -0.00003 -0.00001 1.55457 A2 1.90347 0.00000 0.00002 0.00000 0.00002 1.90349 A3 1.78706 -0.00000 0.00001 -0.00001 0.00001 1.78707 A4 1.78519 -0.00001 0.00001 -0.00003 -0.00002 1.78517 A5 1.91593 -0.00000 -0.00001 0.00003 0.00001 1.91594 A6 2.11130 -0.00001 -0.00000 -0.00003 -0.00003 2.11127 A7 2.25511 0.00001 0.00002 0.00001 0.00002 2.25513 A8 1.95799 0.00000 0.00002 -0.00001 0.00001 1.95800 A9 2.01111 0.00001 -0.00000 0.00002 0.00002 2.01112 A10 2.15106 -0.00000 0.00001 -0.00000 0.00001 2.15108 A11 2.12099 -0.00001 -0.00001 -0.00002 -0.00003 2.12096 A12 1.92547 0.00000 0.00000 -0.00001 -0.00001 1.92545 A13 2.21639 -0.00000 -0.00006 0.00003 -0.00003 2.21636 A14 2.14133 -0.00000 0.00006 -0.00002 0.00004 2.14137 A15 1.95697 -0.00001 0.00002 -0.00004 -0.00002 1.95695 A16 1.87788 0.00000 0.00003 0.00001 0.00003 1.87792 A17 1.90980 0.00001 -0.00002 0.00002 -0.00000 1.90980 A18 1.92140 -0.00000 -0.00002 0.00001 -0.00001 1.92139 A19 1.88360 -0.00000 -0.00004 0.00000 -0.00003 1.88357 A20 1.91416 0.00000 0.00003 0.00000 0.00003 1.91419 A21 1.83785 -0.00000 0.00005 -0.00005 -0.00001 1.83784 A22 1.95212 0.00000 -0.00007 0.00008 0.00001 1.95213 A23 1.95760 -0.00001 0.00012 -0.00005 0.00007 1.95767 A24 1.93215 0.00000 0.00004 0.00001 0.00005 1.93220 A25 1.94531 0.00001 0.00020 -0.00004 0.00016 1.94547 A26 1.84120 -0.00000 -0.00032 0.00006 -0.00027 1.84093 A27 2.09300 -0.00000 -0.00011 0.00008 -0.00003 2.09296 A28 2.12358 0.00000 0.00003 -0.00004 -0.00001 2.12357 A29 2.06507 -0.00000 0.00008 -0.00005 0.00004 2.06511 A30 2.07736 -0.00000 -0.00004 0.00001 -0.00003 2.07733 A31 2.13663 -0.00001 0.00003 -0.00002 0.00000 2.13664 A32 2.06729 0.00001 -0.00001 0.00002 0.00001 2.06731 A33 2.06594 0.00000 0.00002 0.00000 0.00002 2.06597 A34 2.09040 -0.00000 -0.00003 0.00000 -0.00003 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 0.00000 2.12524 A36 2.06518 0.00000 -0.00004 0.00005 0.00000 2.06518 A37 2.06824 -0.00000 0.00005 -0.00005 0.00000 2.06824 A38 2.14781 0.00000 -0.00002 0.00001 -0.00001 2.14781 A39 2.10012 -0.00001 0.00012 -0.00011 0.00002 2.10014 A40 2.05598 -0.00000 0.00009 -0.00008 0.00002 2.05600 A41 2.09801 -0.00001 0.00003 -0.00004 -0.00000 2.09801 A42 2.12841 0.00001 -0.00012 0.00010 -0.00002 2.12839 A43 2.22977 -0.00001 0.00001 -0.00002 -0.00001 2.22977 A44 2.04292 0.00000 -0.00001 -0.00001 -0.00002 2.04290 A45 2.01042 0.00001 -0.00000 0.00003 0.00003 2.01045 A46 1.96687 0.00000 -0.00001 0.00001 0.00001 1.96688 A47 2.19018 -0.00001 0.00000 -0.00001 -0.00001 2.19016 A48 2.12490 0.00000 0.00000 -0.00000 0.00000 2.12490 A49 1.94743 0.00000 -0.00004 0.00003 -0.00002 1.94741 A50 2.10007 0.00000 -0.00002 -0.00001 -0.00003 2.10003 A51 2.23566 -0.00000 0.00007 -0.00002 0.00005 2.23571 A52 1.99786 0.00001 0.00002 -0.00000 0.00002 1.99788 A53 2.09627 0.00000 -0.00005 0.00001 -0.00005 2.09623 A54 2.18900 -0.00001 0.00004 -0.00001 0.00003 2.18903 A55 2.12296 0.00000 0.00004 0.00000 0.00005 2.12300 A56 2.08042 -0.00000 -0.00000 -0.00001 -0.00002 2.08041 A57 2.07981 -0.00000 -0.00004 0.00001 -0.00003 2.07978 A58 2.10552 0.00000 0.00003 -0.00001 0.00002 2.10554 A59 2.10773 0.00000 0.00000 0.00001 0.00002 2.10774 A60 2.06992 -0.00000 -0.00003 -0.00000 -0.00003 2.06989 A61 2.08964 -0.00000 0.00001 0.00000 0.00001 2.08965 A62 2.10024 -0.00000 0.00001 -0.00001 0.00000 2.10024 A63 2.09331 0.00000 -0.00002 0.00001 -0.00001 2.09329 A64 2.09613 0.00000 -0.00003 0.00001 -0.00003 2.09611 A65 2.09236 -0.00000 0.00001 -0.00001 0.00001 2.09237 A66 2.09469 0.00000 0.00002 0.00000 0.00002 2.09471 A67 2.08925 -0.00000 0.00003 -0.00001 0.00002 2.08926 A68 2.09297 0.00000 -0.00002 0.00001 -0.00001 2.09296 A69 2.10097 -0.00000 -0.00000 0.00000 -0.00000 2.10096 A70 2.10602 0.00000 0.00001 0.00000 0.00001 2.10603 A71 2.07768 -0.00000 -0.00002 -0.00000 -0.00002 2.07766 A72 2.09949 0.00000 0.00001 -0.00000 0.00001 2.09950 A73 3.14101 -0.00000 0.00003 -0.00003 0.00000 3.14101 A74 3.14152 -0.00001 0.00004 -0.00014 -0.00010 3.14142 D1 -0.00515 0.00000 0.00001 0.00005 0.00006 -0.00509 D2 3.08351 -0.00000 -0.00003 0.00000 -0.00003 3.08348 D3 -0.00046 -0.00000 0.00005 -0.00006 -0.00001 -0.00047 D4 3.13329 0.00000 0.00024 -0.00001 0.00023 3.13352 D5 -2.86798 -0.00001 -0.00026 -0.00015 -0.00041 -2.86840 D6 -0.76827 -0.00000 -0.00023 -0.00012 -0.00035 -0.76863 D7 1.29643 -0.00001 -0.00060 -0.00004 -0.00064 1.29579 D8 0.00258 0.00000 0.00009 -0.00010 -0.00001 0.00258 D9 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D10 -0.00542 -0.00000 -0.00006 0.00005 -0.00001 -0.00543 D11 3.13668 0.00000 -0.00004 0.00003 -0.00001 3.13667 D12 -0.00462 -0.00000 0.00004 -0.00006 -0.00002 -0.00464 D13 -3.10596 -0.00000 0.00002 -0.00009 -0.00007 -3.10603 D14 0.00124 0.00000 -0.00008 0.00010 0.00002 0.00126 D15 -3.13325 0.00000 0.00000 0.00000 0.00001 -3.13324 D16 0.00667 0.00000 0.00001 0.00001 0.00002 0.00669 D17 -3.13541 0.00000 -0.00000 0.00002 0.00002 -3.13539 D18 3.10372 0.00000 0.00004 0.00004 0.00007 3.10379 D19 -0.03835 0.00000 0.00002 0.00005 0.00007 -0.03828 D20 1.78240 0.00000 -0.00006 0.00003 -0.00003 1.78237 D21 -0.33279 0.00000 -0.00006 0.00003 -0.00003 -0.33282 D22 -2.41146 -0.00000 -0.00010 0.00001 -0.00009 -2.41154 D23 -1.31031 -0.00000 -0.00008 -0.00001 -0.00009 -1.31040 D24 2.85768 0.00000 -0.00008 -0.00000 -0.00008 2.85760 D25 0.77902 -0.00000 -0.00013 -0.00002 -0.00014 0.77888 D26 0.00954 -0.00000 -0.00007 -0.00003 -0.00010 0.00944 D27 -3.08138 0.00000 -0.00003 0.00002 -0.00001 -3.08139 D28 -0.01008 -0.00000 0.00011 -0.00002 0.00009 -0.00999 D29 -3.14130 -0.00000 -0.00001 0.00001 -0.00000 -3.14130 D30 1.14563 0.00001 -0.00005 0.00011 0.00006 1.14569 D31 -0.96718 0.00000 -0.00002 0.00004 0.00003 -0.96716 D32 -3.01079 -0.00000 0.00024 -0.00001 0.00023 -3.01057 D33 -3.04761 0.00001 -0.00001 0.00009 0.00008 -3.04753 D34 1.12277 0.00000 0.00002 0.00003 0.00005 1.12281 D35 -0.92084 -0.00000 0.00027 -0.00002 0.00025 -0.92059 D36 -0.95895 0.00000 -0.00001 0.00011 0.00009 -0.95885 D37 -3.07176 -0.00000 0.00002 0.00004 0.00006 -3.07170 D38 1.16782 -0.00000 0.00027 -0.00001 0.00026 1.16808 D39 -0.04709 -0.00000 0.00013 -0.00001 0.00012 -0.04697 D40 -3.12810 0.00000 0.00007 0.00016 0.00023 -3.12786 D41 1.99661 -0.00000 0.00017 -0.00002 0.00015 1.99676 D42 -1.08439 0.00000 0.00011 0.00015 0.00026 -1.08413 D43 -2.17990 0.00001 0.00023 -0.00003 0.00020 -2.17970 D44 1.02228 0.00001 0.00018 0.00014 0.00032 1.02260 D45 0.09369 0.00000 -0.00048 0.00020 -0.00027 0.09341 D46 -3.03469 0.00000 -0.00020 0.00012 -0.00008 -3.03478 D47 -1.96218 0.00001 -0.00075 0.00033 -0.00042 -1.96260 D48 1.19262 0.00001 -0.00047 0.00025 -0.00023 1.19240 D49 2.22296 0.00000 -0.00070 0.00030 -0.00040 2.22256 D50 -0.90542 0.00000 -0.00043 0.00022 -0.00021 -0.90563 D51 -3.10640 0.00000 0.00010 0.00006 0.00016 -3.10624 D52 -0.03209 0.00000 -0.00014 0.00012 -0.00003 -0.03212 D53 -0.02338 0.00000 0.00015 -0.00010 0.00005 -0.02333 D54 3.05093 -0.00000 -0.00009 -0.00005 -0.00014 3.05079 D55 0.06055 -0.00000 -0.00016 0.00008 -0.00007 0.06048 D56 -3.12335 -0.00000 -0.00010 -0.00019 -0.00029 -3.12364 D57 -3.02139 0.00000 -0.00020 0.00024 0.00004 -3.02135 D58 0.07789 -0.00000 -0.00015 -0.00003 -0.00017 0.07772 D59 3.13995 0.00000 0.00006 -0.00002 0.00004 3.13999 D60 -0.06271 0.00000 -0.00009 0.00013 0.00004 -0.06267 D61 0.06295 0.00000 0.00029 -0.00007 0.00022 0.06318 D62 -3.13971 0.00000 0.00015 0.00008 0.00022 -3.13949 D63 -3.10812 -0.00000 -0.00015 0.00013 -0.00001 -3.10814 D64 0.09856 -0.00000 0.00001 -0.00003 -0.00002 0.09855 D65 0.09538 -0.00000 -0.00000 -0.00001 -0.00001 0.09536 D66 -2.98112 -0.00000 0.00016 -0.00017 -0.00002 -2.98114 D67 -0.04075 -0.00000 0.00002 -0.00012 -0.00010 -0.04085 D68 3.03258 -0.00000 -0.00015 0.00005 -0.00010 3.03248 D69 3.05282 0.00000 0.00012 -0.00014 -0.00002 3.05281 D70 -0.04546 0.00000 0.00006 0.00014 0.00020 -0.04526 D71 0.08440 0.00000 0.00062 -0.00008 0.00054 0.08494 D72 -3.11461 -0.00000 0.00057 -0.00014 0.00044 -3.11418 D73 -3.07019 0.00000 0.00035 -0.00000 0.00035 -3.06984 D74 0.01397 0.00000 0.00031 -0.00005 0.00025 0.01423 D75 0.00607 0.00000 -0.00010 0.00006 -0.00004 0.00603 D76 3.13665 0.00000 0.00002 0.00004 0.00006 3.13671 D77 -3.12692 -0.00000 -0.00031 0.00000 -0.00031 -3.12722 D78 0.00366 -0.00000 -0.00018 -0.00002 -0.00021 0.00346 D79 -3.07462 -0.00001 -0.00227 -0.00014 -0.00241 -3.07703 D80 0.06699 -0.00001 -0.00221 -0.00013 -0.00234 0.06465 D81 0.07856 -0.00001 -0.00240 -0.00011 -0.00251 0.07605 D82 -3.06302 -0.00000 -0.00234 -0.00011 -0.00244 -3.06546 D83 -3.13876 0.00000 -0.00001 -0.00000 -0.00001 -3.13877 D84 0.00870 -0.00000 -0.00018 -0.00002 -0.00020 0.00851 D85 0.00282 -0.00000 -0.00007 -0.00001 -0.00008 0.00274 D86 -3.13290 -0.00000 -0.00025 -0.00002 -0.00027 -3.13317 D87 3.13906 0.00000 0.00001 0.00000 0.00001 3.13907 D88 -0.00139 -0.00000 -0.00001 0.00000 -0.00000 -0.00139 D89 -0.00252 0.00000 0.00007 0.00001 0.00008 -0.00244 D90 3.14022 0.00000 0.00005 0.00001 0.00006 3.14028 D91 -0.00105 -0.00000 0.00003 -0.00000 0.00003 -0.00102 D92 -3.14067 -0.00000 -0.00003 -0.00001 -0.00003 -3.14070 D93 3.13480 0.00000 0.00020 0.00001 0.00021 3.13501 D94 -0.00482 0.00000 0.00014 0.00001 0.00015 -0.00467 D95 -0.00106 0.00000 0.00001 0.00001 0.00003 -0.00103 D96 3.14133 0.00000 -0.00001 0.00001 -0.00001 3.14132 D97 3.13856 0.00000 0.00008 0.00002 0.00009 3.13866 D98 -0.00223 0.00000 0.00005 0.00001 0.00006 -0.00217 D99 0.00136 -0.00000 -0.00002 -0.00001 -0.00003 0.00133 D100 -3.14101 -0.00000 -0.00001 -0.00000 -0.00001 -3.14102 D101 -3.14103 -0.00000 0.00001 -0.00000 0.00000 -3.14103 D102 -0.00022 -0.00000 0.00002 0.00000 0.00002 -0.00020 D103 0.00045 -0.00000 -0.00002 -0.00000 -0.00002 0.00042 D104 3.14088 0.00000 -0.00001 -0.00000 -0.00001 3.14087 D105 -3.14037 -0.00000 -0.00003 -0.00001 -0.00004 -3.14041 D106 0.00007 -0.00000 -0.00002 -0.00001 -0.00002 0.00004 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.009651 0.000006 NO RMS Displacement 0.001565 0.000004 NO Predicted change in Energy=-4.011086D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.194267 5.350004 7.722617 2 9 0 -0.350380 7.413725 1.491552 3 9 0 2.973895 10.154349 4.811628 4 8 0 2.746129 5.923431 5.047998 5 1 0 1.799385 5.737270 4.994941 6 7 0 5.142325 6.096930 1.606857 7 7 0 4.903924 8.155006 2.514150 8 7 0 4.750980 7.199346 3.455811 9 7 0 1.892950 7.720033 8.748409 10 7 0 -0.118083 9.163475 15.934320 11 6 0 5.136868 7.443489 1.427283 12 6 0 4.891255 5.982355 2.896819 13 6 0 4.431548 7.544569 4.816667 14 6 0 2.936492 7.314719 5.140457 15 6 0 2.025722 8.095594 4.134351 16 6 0 1.202272 7.393082 3.249270 17 6 0 0.435018 8.102235 2.337406 18 6 0 0.406942 9.499138 2.328714 19 6 0 1.254219 10.176061 3.180918 20 6 0 2.061292 9.487495 4.042276 21 6 0 2.586542 7.837058 6.475507 22 6 0 2.217251 7.115989 7.597404 23 6 0 1.750954 5.498226 9.344410 24 6 0 1.638709 6.840836 9.727090 25 6 0 1.264156 7.316836 11.067565 26 6 0 1.065920 6.429775 12.133572 27 6 0 0.710168 6.900591 13.387069 28 6 0 0.548047 8.276850 13.591910 29 6 0 0.746298 9.173082 12.533069 30 6 0 1.101372 8.691876 11.284045 31 6 0 0.180652 8.766333 14.884049 32 1 0 5.315677 7.914862 0.470339 33 1 0 4.803016 5.066509 3.462982 34 1 0 1.185506 6.310454 3.206433 35 1 0 -0.324514 10.000492 1.695808 36 1 0 2.605795 8.914388 6.604538 37 1 0 1.584157 4.616189 9.947714 38 1 0 1.192569 5.361165 11.997056 39 1 0 0.558757 6.209574 14.208998 40 1 0 0.620510 10.238094 12.695070 41 1 0 1.256478 9.376714 10.457965 42 1 0 4.687953 8.592327 4.959079 43 1 0 5.022012 6.925474 5.496882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.039911 0.000000 3 F 5.671279 5.439185 0.000000 4 O 2.790513 4.945468 4.243631 0.000000 5 H 2.783185 4.439114 4.574239 0.966331 0.000000 6 N 6.830188 5.649518 5.606718 4.196821 4.773229 7 N 6.506797 5.403973 3.605661 4.007042 4.651660 8 N 5.306834 5.470663 3.705174 2.860497 3.635726 9 N 2.600015 7.601863 4.753165 4.201039 4.246012 10 N 9.344602 14.550228 11.586908 11.713821 11.622632 11 C 7.257603 5.487705 4.845720 4.597366 5.174761 12 C 5.564345 5.612338 4.974765 3.038520 3.744575 13 C 4.273884 5.825835 2.989269 2.349944 3.197873 14 C 3.328446 4.912010 2.858851 1.407290 1.950008 15 C 4.521320 3.618728 2.365630 2.464149 2.520622 16 C 5.016877 2.345363 3.633759 2.789048 2.479038 17 C 6.298431 1.344010 4.096199 4.175611 3.810125 18 C 7.035910 2.371355 3.630897 5.064778 4.816567 19 C 6.693395 3.613751 2.370015 4.878180 4.826049 20 C 5.539081 4.077117 1.367275 3.766036 3.878189 21 C 2.809733 5.800391 2.878953 2.392743 2.687154 22 C 1.770568 6.630446 4.191025 2.863805 2.974608 23 C 1.687811 8.351773 6.612199 4.430613 4.356301 24 C 2.559129 8.491689 6.076500 4.895092 4.861781 25 C 3.990265 9.711650 7.078943 6.353976 6.297480 26 C 4.679273 10.780847 8.433486 7.299648 7.209548 27 C 6.057465 11.953719 9.447200 8.639450 8.542102 28 C 6.762031 12.164326 9.300703 9.130639 9.051142 29 C 6.312922 11.234462 8.096031 8.401538 8.350878 30 C 5.004628 9.981693 6.894734 7.018390 6.983534 31 C 8.186089 13.471099 10.544309 10.555172 10.468523 32 H 8.301641 5.779119 5.417198 5.614564 6.130110 33 H 5.003043 5.996120 5.572311 2.734479 3.437822 34 H 4.726096 2.552836 4.533268 2.444728 1.975892 35 H 8.018337 2.594947 4.539991 6.106427 5.793987 36 H 3.758230 6.093734 2.210775 3.374661 3.651736 37 H 2.421111 9.114567 7.679972 5.202527 5.082628 38 H 4.390257 10.814773 8.819190 7.142766 7.038415 39 H 6.744397 12.806638 10.474002 9.422866 9.309193 40 H 7.148107 11.594762 8.227642 9.033952 8.996619 41 H 4.957416 9.318363 5.952761 6.588776 6.586723 42 H 4.936424 6.228777 2.323714 3.301756 4.061584 43 H 3.928377 6.718903 3.884583 2.526901 3.471181 6 7 8 9 10 6 N 0.000000 7 N 2.261789 0.000000 8 N 2.187945 1.350334 0.000000 9 N 8.012157 6.936941 6.037470 0.000000 10 N 15.567652 14.364488 13.538049 7.600335 0.000000 11 C 1.358491 1.319772 2.079288 8.012387 15.525043 12 C 1.319154 2.206129 1.346557 6.800768 14.324434 13 C 3.592178 2.428448 1.439842 4.683360 12.121147 14 C 4.339935 3.387383 2.478651 3.777641 11.369072 15 C 4.482867 3.303427 2.948001 4.631221 12.040579 16 C 4.461115 3.850085 3.559989 5.551978 12.875874 17 C 5.168529 4.472712 4.549019 6.585788 13.649477 18 C 5.875368 4.697226 5.042823 6.825387 13.619869 19 C 5.851012 4.224878 4.600406 6.118578 12.866926 20 C 5.188445 3.491598 3.579663 5.029905 12.094435 21 C 5.767480 4.600402 3.769620 2.379253 9.926909 22 C 6.743975 5.842709 4.855876 1.339721 8.896637 23 C 8.469331 7.978230 6.824190 2.304736 7.768801 24 C 8.875073 8.025907 7.010258 1.339942 6.856432 25 C 10.297250 9.333346 8.373204 2.436481 5.385718 26 C 11.293343 10.499523 9.459147 3.715922 4.829147 27 C 12.612029 11.720986 10.726011 4.856710 3.506441 28 C 13.019252 11.904002 11.025705 5.057501 2.591663 29 C 12.172505 10.895002 10.115816 4.213053 3.509381 30 C 10.803288 9.573855 8.765189 2.828521 4.830582 31 C 14.423167 13.255090 12.407577 6.455447 1.161909 32 H 2.150953 2.098660 3.121520 8.959880 16.438354 33 H 2.149907 3.232535 2.133484 6.591313 14.019152 34 H 4.273249 4.208119 3.683060 5.762021 13.108706 35 H 6.718038 5.604647 6.058438 7.736719 14.264587 36 H 6.272868 4.752824 4.178238 2.555545 9.722468 37 H 9.188202 8.877047 7.671133 3.341786 7.708104 38 H 11.139936 10.559603 9.433667 4.075353 5.628269 39 H 13.410285 12.626744 11.583843 5.820619 3.487174 40 H 12.670617 11.240019 10.566868 4.851379 3.491857 41 H 10.207786 8.826134 8.122970 2.464198 5.650252 42 H 4.203672 2.493105 2.050411 4.788732 11.995003 43 H 3.979102 3.228371 2.077122 4.582006 11.847756 11 12 13 14 15 11 C 0.000000 12 C 2.086809 0.000000 13 C 3.463468 2.517470 0.000000 14 C 4.318089 3.260398 1.546888 0.000000 15 C 4.175246 3.769422 2.560700 1.565733 0.000000 16 C 4.336268 3.965219 3.592757 2.567148 1.398199 17 C 4.834218 4.966375 4.736030 3.838575 2.399874 18 C 5.235501 5.727091 5.119346 4.367632 2.801911 19 C 5.061338 5.558409 4.438000 3.854493 2.415075 20 C 4.524966 4.648308 3.161132 2.587070 1.395396 21 C 5.669534 4.643127 2.498269 1.475690 2.421234 22 C 6.833872 5.525479 3.580404 2.567760 3.604032 23 C 8.827760 7.187996 5.645667 4.730578 5.828082 24 C 9.027021 7.613714 5.692754 4.790200 5.744818 25 C 10.389849 9.038682 7.011274 6.158516 7.018256 26 C 11.498906 10.007546 8.130641 7.292861 8.227012 27 C 12.764281 11.330048 9.365637 8.551879 9.421863 28 C 13.028043 11.769159 9.624069 8.835011 9.574017 29 C 12.066775 10.964429 8.704940 7.931026 8.563666 30 C 10.723780 9.594284 7.364331 6.558042 7.233817 31 C 14.401337 13.177025 10.996136 10.229341 10.927497 32 H 1.081623 3.130898 4.450772 5.275481 4.927621 33 H 3.147310 1.080324 2.848023 3.369315 4.164068 34 H 4.479107 3.733107 3.827883 2.795524 2.180303 35 H 6.036312 6.692690 6.196084 5.450977 3.885709 36 H 5.947591 5.250460 2.899356 2.193590 2.666221 37 H 9.654694 7.906859 6.558254 5.676319 6.789436 38 H 11.472300 9.842787 8.174119 7.339659 8.366205 39 H 13.632824 12.115591 10.246785 9.439990 10.354110 40 H 12.456738 11.504621 9.156873 8.425086 8.935930 41 H 10.017384 9.050094 6.727709 5.945600 6.497777 42 H 3.740980 3.332597 1.088036 2.175500 2.830971 43 H 4.104042 2.768916 1.092985 2.151265 3.493340 16 17 18 19 20 16 C 0.000000 17 C 1.386749 0.000000 18 C 2.432169 1.397213 0.000000 19 C 2.784302 2.383979 1.379259 0.000000 20 C 2.398612 2.733185 2.381870 1.366539 0.000000 21 C 3.538633 4.671537 4.970821 4.254449 2.986711 22 C 4.473615 5.640622 6.059349 5.458646 4.276365 23 C 6.406424 7.590168 8.187408 7.753548 6.642529 24 C 6.515951 7.592591 7.957373 7.356896 6.284942 25 C 7.818912 8.804545 9.047915 8.388949 7.396071 26 C 8.937415 9.957913 10.295168 9.706705 8.706864 27 C 10.161677 11.118215 11.363608 10.732670 9.789931 28 C 10.400926 11.256426 11.330202 10.606339 9.744284 29 C 9.463891 10.256469 10.215201 9.419484 8.597769 30 C 8.139697 8.990777 9.018418 8.239347 7.348311 31 C 11.760000 12.566781 12.578737 11.836517 11.027280 32 H 4.991474 5.228946 5.482625 5.381050 5.081627 33 H 4.292316 5.437092 6.345096 6.227443 5.234286 34 H 1.083605 2.128126 3.397684 3.866301 3.399886 35 H 3.397485 2.142876 1.089474 2.174575 3.385432 36 H 3.942344 4.855954 4.843507 3.890983 2.681440 37 H 7.261276 8.449251 9.125688 8.764163 7.670168 38 H 8.980676 10.069568 10.545941 10.045462 9.003322 39 H 11.042213 12.022154 12.328237 11.740325 10.787243 40 H 9.882089 10.577217 10.394855 9.535435 8.803982 41 H 7.476832 8.260907 8.174437 7.320817 6.466920 42 H 4.063448 5.020043 5.105702 4.178588 2.922534 43 H 4.456549 5.692765 6.161161 5.488740 4.176804 21 22 23 24 25 21 C 0.000000 22 C 1.383824 0.000000 23 C 3.794594 2.426235 0.000000 24 C 3.530388 2.223957 1.400588 0.000000 25 C 4.806905 3.604268 2.552171 1.470965 0.000000 26 C 6.025482 4.730040 3.019352 2.507631 1.400909 27 C 7.222703 5.986477 4.403744 3.776400 2.420797 28 C 7.415663 6.329924 5.216224 4.264798 2.794057 29 C 6.470357 5.545820 4.968043 3.756232 2.421059 30 C 5.104751 4.161722 3.792564 2.477738 1.401463 31 C 8.795194 7.743808 6.620723 5.694531 4.223810 32 H 6.596687 7.812394 9.863900 10.018038 11.361059 33 H 4.654461 5.289612 6.640230 7.238794 8.684307 34 H 3.870435 4.581923 6.217251 6.557871 7.925679 35 H 6.000018 7.043420 9.114772 8.850942 9.877030 36 H 1.085201 2.090691 4.461817 3.871073 4.926538 37 H 4.840971 3.489092 1.081567 2.236226 2.941081 38 H 6.209727 4.846268 2.714243 2.746127 2.166501 39 H 8.158891 6.876436 5.058811 4.653202 3.404735 40 H 6.950772 6.187352 5.913644 4.624607 3.405408 41 H 4.472089 3.770513 4.065363 2.666637 2.148201 42 H 2.699244 3.904447 6.118051 5.924487 7.117785 43 H 2.778526 3.509298 5.247888 5.417432 6.731059 26 27 28 29 30 26 C 0.000000 27 C 1.385453 0.000000 28 C 2.409694 1.400832 0.000000 29 C 2.790607 2.427928 1.401313 0.000000 30 C 2.416620 2.790063 2.409284 1.384809 0.000000 31 C 3.715955 2.449965 1.429754 2.452041 3.716624 32 H 12.501877 13.750686 13.965563 12.960393 11.631869 33 H 9.539577 10.890490 11.445795 10.751157 9.381604 34 H 8.928738 10.208798 10.589202 9.765945 8.421762 35 H 11.118914 12.139421 12.051952 10.921423 9.781612 36 H 6.254177 7.324719 7.311918 6.218692 4.920426 37 H 2.887151 4.220368 5.268218 5.305783 4.316258 38 H 1.084714 2.129479 3.385290 3.875200 3.407394 39 H 2.147812 1.084435 2.157440 3.409735 3.874481 40 H 3.875173 3.409667 2.157788 1.084582 2.147792 41 H 3.395352 3.874182 3.396054 2.146580 1.084191 42 H 8.322807 9.471840 9.579358 8.557993 7.271772 43 H 7.742225 8.991533 9.347302 8.534717 7.209914 31 32 33 34 35 31 C 0.000000 32 H 15.324768 0.000000 33 H 12.864514 4.163154 0.000000 34 H 11.975299 5.207557 3.834006 0.000000 35 H 13.255491 6.137050 7.332030 4.263629 0.000000 36 H 8.628646 6.780186 5.431697 4.510523 5.819104 37 H 6.600070 10.706359 7.253661 6.962351 10.036319 38 H 4.577540 12.505463 9.271061 8.841734 11.399150 39 H 2.671269 14.638547 11.610220 11.020864 13.104624 40 H 2.674170 13.299852 11.378493 10.284932 11.042341 41 H 4.595670 10.879650 8.949055 7.873481 8.925471 42 H 10.901884 4.582771 3.831833 4.532754 6.144648 43 H 10.721307 5.131400 2.764138 4.510342 7.244946 36 37 38 39 40 36 H 0.000000 37 H 5.540315 0.000000 38 H 6.610738 2.215430 0.000000 39 H 8.326716 4.663567 2.452387 0.000000 40 H 6.541264 6.331066 4.959729 4.304041 0.000000 41 H 4.108929 4.798992 4.300874 4.958613 2.480135 42 H 2.673321 7.094344 8.496543 10.406190 8.893717 43 H 3.319757 6.079602 7.704801 9.814995 9.064248 41 42 43 41 H 0.000000 42 H 6.529015 0.000000 43 H 6.693293 1.783038 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169448 0.0584975 0.0554110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5356313850 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.002271 -0.001243 0.000715 Rot= 1.000000 0.000021 -0.000006 -0.000082 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37023507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3274 3178. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1777 1275. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570869 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000684 -0.000019375 0.000002216 2 9 0.000001259 0.000001057 0.000008769 3 9 0.000016063 0.000016195 0.000016800 4 8 -0.000029019 -0.000044081 -0.000006080 5 1 0.000019360 0.000000353 0.000006358 6 7 -0.000000398 -0.000010247 0.000009460 7 7 0.000001933 -0.000003601 -0.000006016 8 7 -0.000010751 -0.000000198 0.000017073 9 7 -0.000002326 -0.000007666 -0.000012788 10 7 -0.000001507 0.000002451 0.000009169 11 6 -0.000000936 0.000012230 -0.000003252 12 6 0.000003206 -0.000005348 -0.000023724 13 6 0.000011643 -0.000004146 0.000002085 14 6 0.000001875 0.000064614 -0.000021123 15 6 0.000010326 -0.000027530 0.000010155 16 6 -0.000004712 0.000004654 -0.000006469 17 6 -0.000003866 -0.000019605 -0.000013247 18 6 -0.000007649 0.000012046 0.000002826 19 6 0.000018306 0.000008570 0.000019053 20 6 -0.000036353 -0.000005932 -0.000041937 21 6 -0.000008805 -0.000009526 0.000023454 22 6 0.000007783 0.000028122 -0.000001550 23 6 0.000004138 0.000003253 -0.000000005 24 6 0.000003047 -0.000003049 -0.000002491 25 6 0.000000368 -0.000006493 0.000006691 26 6 0.000000136 -0.000007073 0.000001625 27 6 0.000001910 -0.000010265 0.000005129 28 6 -0.000002516 0.000003936 0.000010159 29 6 0.000002479 0.000008143 -0.000010003 30 6 0.000000780 0.000014243 0.000008788 31 6 0.000008735 -0.000005944 -0.000019545 32 1 -0.000002941 -0.000000667 0.000002193 33 1 0.000000183 0.000007094 0.000000400 34 1 0.000004681 0.000001664 0.000010894 35 1 -0.000000694 -0.000004383 -0.000001138 36 1 -0.000003643 -0.000002807 -0.000005193 37 1 0.000003190 0.000002772 -0.000000768 38 1 -0.000000820 0.000005684 0.000003619 39 1 0.000002702 0.000000893 -0.000003099 40 1 0.000001520 -0.000001808 -0.000001659 41 1 -0.000000718 -0.000001467 0.000003022 42 1 -0.000000503 -0.000003623 0.000000577 43 1 -0.000006783 0.000006862 -0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064614 RMS 0.000012515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044241 RMS 0.000005921 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= -5.43D-08 DEPred=-4.01D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 5.19D-03 DXMaxT set to 1.23D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00269 0.00494 0.00908 0.01198 Eigenvalues --- 0.01288 0.01491 0.01571 0.01724 0.01776 Eigenvalues --- 0.01799 0.01839 0.02006 0.02034 0.02057 Eigenvalues --- 0.02074 0.02075 0.02137 0.02142 0.02178 Eigenvalues --- 0.02181 0.02188 0.02209 0.02214 0.02224 Eigenvalues --- 0.02293 0.02310 0.02338 0.02395 0.02463 Eigenvalues --- 0.02489 0.02530 0.02594 0.03559 0.04498 Eigenvalues --- 0.05530 0.06227 0.06846 0.07026 0.07638 Eigenvalues --- 0.07990 0.08380 0.09433 0.12548 0.13319 Eigenvalues --- 0.15737 0.15834 0.15980 0.15992 0.16000 Eigenvalues --- 0.16003 0.16006 0.16007 0.16087 0.16364 Eigenvalues --- 0.16565 0.17579 0.20346 0.22032 0.22333 Eigenvalues --- 0.22896 0.23264 0.23583 0.23750 0.23817 Eigenvalues --- 0.23877 0.24173 0.24544 0.24946 0.24996 Eigenvalues --- 0.25044 0.25118 0.25362 0.25869 0.26667 Eigenvalues --- 0.27560 0.28289 0.31563 0.32714 0.34396 Eigenvalues --- 0.34555 0.34841 0.34967 0.35165 0.35327 Eigenvalues --- 0.35371 0.35445 0.35465 0.35527 0.35718 Eigenvalues --- 0.35809 0.35888 0.36489 0.36543 0.38738 Eigenvalues --- 0.40023 0.41171 0.41742 0.42452 0.42482 Eigenvalues --- 0.43885 0.44531 0.45376 0.45616 0.46367 Eigenvalues --- 0.46674 0.46806 0.47002 0.48216 0.48791 Eigenvalues --- 0.49324 0.50294 0.51832 0.52344 0.52601 Eigenvalues --- 0.53978 0.54470 0.55594 0.56973 0.59782 Eigenvalues --- 0.61692 0.66802 1.27367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.41776728D-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: 1.88678 -0.67861 -0.46244 0.25427 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00104136 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34589 0.00002 0.00005 0.00001 0.00006 3.34595 R2 3.18950 -0.00000 0.00007 -0.00003 0.00004 3.18954 R3 2.53981 -0.00001 -0.00003 0.00001 -0.00003 2.53978 R4 2.58377 0.00003 0.00003 0.00003 0.00006 2.58384 R5 1.82610 -0.00002 0.00000 -0.00001 -0.00000 1.82610 R6 2.65939 0.00004 -0.00001 0.00005 0.00004 2.65943 R7 2.56718 0.00001 -0.00001 0.00001 -0.00000 2.56717 R8 2.49284 -0.00001 -0.00004 0.00001 -0.00003 2.49281 R9 2.55176 0.00000 -0.00001 0.00000 -0.00000 2.55176 R10 2.49401 -0.00000 -0.00000 0.00000 -0.00000 2.49401 R11 2.54462 0.00001 0.00003 -0.00001 0.00003 2.54465 R12 2.72091 -0.00000 -0.00004 0.00002 -0.00002 2.72089 R13 2.53170 -0.00001 -0.00003 0.00000 -0.00003 2.53167 R14 2.53212 0.00001 0.00000 0.00001 0.00001 2.53213 R15 2.19569 0.00001 0.00000 0.00000 0.00000 2.19569 R16 2.04397 -0.00000 -0.00001 -0.00000 -0.00001 2.04396 R17 2.04152 -0.00001 -0.00000 -0.00001 -0.00001 2.04151 R18 2.92319 0.00000 -0.00006 0.00003 -0.00003 2.92317 R19 2.05609 -0.00000 -0.00001 -0.00000 -0.00001 2.05608 R20 2.06544 -0.00001 -0.00000 -0.00001 -0.00001 2.06543 R21 2.95881 -0.00001 0.00011 -0.00007 0.00004 2.95884 R22 2.78865 0.00001 0.00003 -0.00000 0.00003 2.78868 R23 2.64221 -0.00001 0.00001 -0.00001 0.00000 2.64221 R24 2.63692 0.00001 -0.00001 0.00002 0.00001 2.63693 R25 2.62058 -0.00000 -0.00001 -0.00000 -0.00001 2.62057 R26 2.04772 -0.00000 -0.00001 0.00000 -0.00001 2.04771 R27 2.64035 0.00002 0.00003 0.00001 0.00004 2.64039 R28 2.60642 0.00001 -0.00002 0.00002 -0.00000 2.60642 R29 2.05881 -0.00000 -0.00000 0.00000 -0.00000 2.05881 R30 2.58238 -0.00002 -0.00002 -0.00001 -0.00003 2.58236 R31 2.61505 -0.00001 0.00002 -0.00001 0.00000 2.61505 R32 2.05073 -0.00000 -0.00001 0.00000 -0.00001 2.05072 R33 2.64673 -0.00000 -0.00004 0.00002 -0.00002 2.64671 R34 2.04387 -0.00000 -0.00001 0.00000 -0.00001 2.04386 R35 2.77972 0.00001 0.00003 0.00001 0.00004 2.77976 R36 2.64733 0.00000 0.00000 0.00000 0.00001 2.64734 R37 2.64838 0.00001 0.00002 0.00001 0.00003 2.64841 R38 2.61813 -0.00000 -0.00002 0.00000 -0.00002 2.61811 R39 2.04981 -0.00001 -0.00001 -0.00001 -0.00001 2.04980 R40 2.64719 0.00001 0.00002 -0.00000 0.00002 2.64721 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64810 0.00001 0.00000 0.00000 0.00001 2.64811 R43 2.70184 -0.00001 -0.00002 -0.00000 -0.00003 2.70182 R44 2.61691 -0.00001 -0.00002 -0.00000 -0.00002 2.61689 R45 2.04956 -0.00000 0.00000 -0.00000 0.00000 2.04957 R46 2.04882 -0.00000 -0.00000 -0.00000 -0.00001 2.04882 A1 1.55457 -0.00000 -0.00002 0.00001 -0.00001 1.55455 A2 1.90349 0.00001 0.00001 0.00002 0.00003 1.90352 A3 1.78707 -0.00000 0.00001 -0.00001 -0.00001 1.78706 A4 1.78517 0.00000 -0.00002 0.00003 0.00001 1.78517 A5 1.91594 -0.00001 0.00001 -0.00003 -0.00002 1.91592 A6 2.11127 -0.00000 -0.00004 0.00002 -0.00002 2.11125 A7 2.25513 0.00001 0.00003 0.00001 0.00005 2.25518 A8 1.95800 0.00000 0.00001 0.00001 0.00002 1.95802 A9 2.01112 -0.00000 0.00002 -0.00001 0.00000 2.01113 A10 2.15108 0.00000 0.00001 -0.00001 0.00001 2.15109 A11 2.12096 -0.00000 -0.00003 0.00002 -0.00001 2.12095 A12 1.92545 0.00001 -0.00001 0.00003 0.00002 1.92547 A13 2.21636 0.00000 -0.00002 0.00001 -0.00001 2.21635 A14 2.14137 -0.00001 0.00003 -0.00004 -0.00000 2.14137 A15 1.95695 0.00000 -0.00002 0.00001 -0.00000 1.95694 A16 1.87792 -0.00000 0.00004 -0.00001 0.00003 1.87795 A17 1.90980 0.00000 0.00001 0.00001 0.00002 1.90982 A18 1.92139 0.00000 -0.00002 0.00002 0.00000 1.92139 A19 1.88357 -0.00000 -0.00004 -0.00001 -0.00005 1.88352 A20 1.91419 -0.00000 0.00003 -0.00002 0.00001 1.91420 A21 1.83784 0.00000 -0.00003 0.00000 -0.00003 1.83782 A22 1.95213 -0.00000 -0.00000 -0.00002 -0.00002 1.95211 A23 1.95767 -0.00001 0.00004 -0.00004 0.00000 1.95768 A24 1.93220 0.00000 0.00006 0.00002 0.00008 1.93228 A25 1.94547 -0.00000 0.00014 -0.00005 0.00010 1.94557 A26 1.84093 0.00001 -0.00020 0.00008 -0.00012 1.84081 A27 2.09296 -0.00000 -0.00003 0.00001 -0.00003 2.09293 A28 2.12357 0.00001 -0.00001 0.00002 0.00002 2.12359 A29 2.06511 -0.00000 0.00003 -0.00002 0.00001 2.06512 A30 2.07733 0.00000 -0.00002 0.00000 -0.00002 2.07731 A31 2.13664 -0.00001 -0.00002 -0.00003 -0.00005 2.13659 A32 2.06731 0.00001 0.00003 0.00004 0.00007 2.06737 A33 2.06597 -0.00000 0.00002 -0.00001 0.00001 2.06598 A34 2.09037 0.00000 -0.00002 0.00001 -0.00002 2.09035 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06518 0.00000 0.00000 0.00002 0.00002 2.06520 A37 2.06824 -0.00000 0.00000 -0.00002 -0.00002 2.06823 A38 2.14781 0.00000 -0.00000 -0.00000 -0.00000 2.14780 A39 2.10014 -0.00001 0.00002 -0.00005 -0.00003 2.10010 A40 2.05600 -0.00000 0.00001 -0.00001 0.00000 2.05600 A41 2.09801 -0.00001 -0.00001 -0.00002 -0.00003 2.09798 A42 2.12839 0.00001 -0.00001 0.00004 0.00003 2.12842 A43 2.22977 -0.00000 -0.00002 0.00000 -0.00001 2.22975 A44 2.04290 -0.00000 -0.00002 -0.00000 -0.00003 2.04287 A45 2.01045 0.00001 0.00004 0.00000 0.00004 2.01049 A46 1.96688 -0.00000 0.00000 -0.00001 -0.00001 1.96687 A47 2.19016 -0.00000 -0.00001 -0.00000 -0.00001 2.19015 A48 2.12490 0.00001 0.00000 0.00001 0.00002 2.12492 A49 1.94741 0.00000 -0.00001 0.00001 0.00000 1.94741 A50 2.10003 -0.00000 -0.00002 -0.00001 -0.00003 2.10001 A51 2.23571 -0.00000 0.00003 -0.00001 0.00003 2.23574 A52 1.99788 -0.00000 0.00002 -0.00002 0.00000 1.99788 A53 2.09623 0.00001 -0.00004 0.00002 -0.00002 2.09621 A54 2.18903 -0.00000 0.00002 -0.00000 0.00001 2.18905 A55 2.12300 0.00000 0.00004 -0.00001 0.00003 2.12303 A56 2.08041 -0.00000 -0.00002 0.00000 -0.00001 2.08039 A57 2.07978 0.00000 -0.00002 0.00001 -0.00002 2.07976 A58 2.10554 -0.00000 0.00002 -0.00001 0.00001 2.10555 A59 2.10774 0.00000 0.00001 0.00001 0.00003 2.10777 A60 2.06989 -0.00000 -0.00003 -0.00001 -0.00004 2.06986 A61 2.08965 -0.00000 0.00001 -0.00001 0.00000 2.08965 A62 2.10024 -0.00000 0.00000 -0.00001 -0.00000 2.10023 A63 2.09329 0.00000 -0.00001 0.00001 0.00000 2.09330 A64 2.09611 0.00000 -0.00002 0.00002 -0.00001 2.09610 A65 2.09237 -0.00000 0.00000 -0.00001 -0.00000 2.09236 A66 2.09471 -0.00000 0.00002 -0.00001 0.00001 2.09472 A67 2.08926 -0.00000 0.00001 -0.00001 0.00000 2.08927 A68 2.09296 0.00000 -0.00001 0.00001 0.00000 2.09296 A69 2.10096 -0.00000 -0.00000 -0.00000 -0.00000 2.10096 A70 2.10603 0.00000 0.00001 0.00000 0.00001 2.10604 A71 2.07766 0.00000 -0.00002 0.00001 -0.00001 2.07765 A72 2.09950 -0.00000 0.00001 -0.00001 -0.00000 2.09950 A73 3.14101 -0.00000 -0.00001 -0.00001 -0.00002 3.14099 A74 3.14142 -0.00000 -0.00009 0.00009 -0.00001 3.14141 D1 -0.00509 -0.00000 0.00004 -0.00008 -0.00004 -0.00513 D2 3.08348 -0.00000 -0.00008 -0.00005 -0.00012 3.08336 D3 -0.00047 0.00000 -0.00000 0.00007 0.00006 -0.00040 D4 3.13352 0.00000 0.00018 0.00004 0.00023 3.13374 D5 -2.86840 -0.00001 -0.00047 -0.00006 -0.00054 -2.86893 D6 -0.76863 -0.00000 -0.00042 -0.00005 -0.00047 -0.76910 D7 1.29579 0.00000 -0.00065 0.00001 -0.00064 1.29515 D8 0.00258 0.00000 -0.00002 0.00006 0.00004 0.00261 D9 3.13694 0.00000 -0.00000 0.00002 0.00002 3.13696 D10 -0.00543 -0.00000 0.00002 -0.00004 -0.00002 -0.00544 D11 3.13667 0.00000 -0.00000 -0.00001 -0.00001 3.13666 D12 -0.00464 0.00000 0.00000 0.00002 0.00003 -0.00461 D13 -3.10603 -0.00000 -0.00007 -0.00000 -0.00007 -3.10610 D14 0.00126 -0.00000 0.00001 -0.00005 -0.00004 0.00122 D15 -3.13324 -0.00000 -0.00001 -0.00001 -0.00002 -3.13327 D16 0.00669 0.00000 -0.00002 0.00001 -0.00001 0.00668 D17 -3.13539 -0.00000 0.00001 -0.00002 -0.00001 -3.13540 D18 3.10379 0.00000 0.00006 0.00004 0.00010 3.10389 D19 -0.03828 0.00000 0.00008 0.00001 0.00009 -0.03819 D20 1.78237 0.00000 0.00000 0.00003 0.00004 1.78241 D21 -0.33282 0.00000 0.00001 0.00001 0.00002 -0.33280 D22 -2.41154 -0.00000 -0.00006 0.00004 -0.00001 -2.41156 D23 -1.31040 0.00000 -0.00008 0.00001 -0.00007 -1.31047 D24 2.85760 -0.00000 -0.00008 -0.00002 -0.00009 2.85751 D25 0.77888 -0.00000 -0.00014 0.00001 -0.00013 0.77875 D26 0.00944 0.00000 -0.00007 0.00008 0.00001 0.00945 D27 -3.08139 0.00000 0.00004 0.00004 0.00009 -3.08130 D28 -0.00999 -0.00000 0.00007 -0.00003 0.00004 -0.00995 D29 -3.14130 -0.00000 -0.00001 -0.00005 -0.00006 -3.14136 D30 1.14569 0.00000 -0.00002 0.00004 0.00002 1.14570 D31 -0.96716 0.00000 -0.00003 0.00005 0.00002 -0.96714 D32 -3.01057 -0.00001 0.00009 -0.00003 0.00006 -3.01051 D33 -3.04753 0.00000 0.00000 0.00005 0.00005 -3.04748 D34 1.12281 0.00000 -0.00001 0.00006 0.00005 1.12286 D35 -0.92059 -0.00000 0.00012 -0.00003 0.00009 -0.92050 D36 -0.95885 0.00000 0.00001 0.00002 0.00003 -0.95882 D37 -3.07170 0.00000 -0.00000 0.00003 0.00003 -3.07167 D38 1.16808 -0.00001 0.00012 -0.00005 0.00007 1.16815 D39 -0.04697 0.00000 0.00006 0.00016 0.00022 -0.04675 D40 -3.12786 0.00000 0.00018 0.00005 0.00023 -3.12763 D41 1.99676 0.00000 0.00006 0.00016 0.00022 1.99699 D42 -1.08413 0.00000 0.00018 0.00005 0.00023 -1.08389 D43 -2.17970 0.00000 0.00014 0.00016 0.00031 -2.17939 D44 1.02260 0.00000 0.00026 0.00006 0.00032 1.02291 D45 0.09341 0.00000 -0.00009 0.00026 0.00017 0.09358 D46 -3.03478 0.00000 0.00002 0.00017 0.00019 -3.03458 D47 -1.96260 0.00001 -0.00018 0.00032 0.00014 -1.96246 D48 1.19240 0.00001 -0.00006 0.00022 0.00016 1.19256 D49 2.22256 0.00000 -0.00020 0.00027 0.00007 2.22263 D50 -0.90563 0.00000 -0.00008 0.00017 0.00009 -0.90554 D51 -3.10624 -0.00000 0.00017 -0.00008 0.00009 -3.10615 D52 -0.03212 0.00000 -0.00001 0.00004 0.00003 -0.03208 D53 -0.02333 -0.00000 0.00005 0.00003 0.00008 -0.02325 D54 3.05079 0.00000 -0.00013 0.00015 0.00002 3.05081 D55 0.06048 -0.00000 -0.00008 -0.00015 -0.00023 0.06025 D56 -3.12364 0.00000 -0.00032 0.00020 -0.00012 -3.12376 D57 -3.02135 -0.00000 0.00004 -0.00026 -0.00022 -3.02157 D58 0.07772 0.00000 -0.00020 0.00009 -0.00011 0.07761 D59 3.13999 0.00000 0.00005 0.00006 0.00011 3.14011 D60 -0.06267 -0.00000 0.00007 -0.00010 -0.00003 -0.06269 D61 0.06318 0.00000 0.00023 -0.00006 0.00017 0.06335 D62 -3.13949 -0.00000 0.00024 -0.00021 0.00003 -3.13945 D63 -3.10814 -0.00000 -0.00003 -0.00011 -0.00013 -3.10827 D64 0.09855 -0.00000 -0.00005 -0.00007 -0.00012 0.09843 D65 0.09536 0.00000 -0.00004 0.00005 0.00001 0.09537 D66 -2.98114 -0.00000 -0.00007 0.00009 0.00002 -2.98112 D67 -0.04085 -0.00000 -0.00010 0.00007 -0.00004 -0.04089 D68 3.03248 0.00000 -0.00007 0.00003 -0.00005 3.03243 D69 3.05281 0.00000 -0.00001 0.00022 0.00020 3.05301 D70 -0.04526 -0.00000 0.00023 -0.00014 0.00009 -0.04517 D71 0.08494 -0.00000 0.00045 -0.00014 0.00031 0.08525 D72 -3.11418 -0.00000 0.00032 -0.00010 0.00022 -3.11396 D73 -3.06984 0.00000 0.00033 -0.00005 0.00028 -3.06956 D74 0.01423 0.00000 0.00020 -0.00001 0.00019 0.01442 D75 0.00603 0.00000 -0.00004 -0.00004 -0.00007 0.00595 D76 3.13671 0.00000 0.00004 -0.00002 0.00003 3.13673 D77 -3.12722 -0.00000 -0.00024 -0.00001 -0.00025 -3.12747 D78 0.00346 -0.00000 -0.00016 0.00001 -0.00015 0.00331 D79 -3.07703 -0.00000 -0.00192 -0.00006 -0.00198 -3.07901 D80 0.06465 -0.00000 -0.00187 -0.00006 -0.00193 0.06272 D81 0.07605 -0.00000 -0.00201 -0.00008 -0.00209 0.07396 D82 -3.06546 -0.00000 -0.00195 -0.00008 -0.00204 -3.06750 D83 -3.13877 -0.00000 -0.00001 -0.00001 -0.00002 -3.13879 D84 0.00851 -0.00000 -0.00016 -0.00001 -0.00017 0.00834 D85 0.00274 -0.00000 -0.00006 -0.00000 -0.00007 0.00267 D86 -3.13317 -0.00000 -0.00021 -0.00001 -0.00022 -3.13339 D87 3.13907 0.00000 0.00001 0.00001 0.00002 3.13909 D88 -0.00139 0.00000 -0.00000 0.00001 0.00000 -0.00139 D89 -0.00244 0.00000 0.00006 0.00000 0.00007 -0.00237 D90 3.14028 0.00000 0.00005 0.00001 0.00005 3.14034 D91 -0.00102 -0.00000 0.00002 0.00000 0.00002 -0.00099 D92 -3.14070 -0.00000 -0.00003 -0.00000 -0.00003 -3.14073 D93 3.13501 0.00000 0.00016 0.00001 0.00018 3.13519 D94 -0.00467 0.00000 0.00011 0.00001 0.00012 -0.00455 D95 -0.00103 0.00000 0.00002 -0.00000 0.00002 -0.00101 D96 3.14132 0.00000 -0.00000 -0.00000 -0.00001 3.14132 D97 3.13866 0.00000 0.00007 0.00000 0.00008 3.13873 D98 -0.00217 0.00000 0.00005 0.00000 0.00005 -0.00212 D99 0.00133 -0.00000 -0.00002 0.00000 -0.00002 0.00131 D100 -3.14102 0.00000 -0.00001 0.00000 -0.00001 -3.14103 D101 -3.14103 -0.00000 0.00000 0.00000 0.00001 -3.14102 D102 -0.00020 0.00000 0.00002 0.00000 0.00002 -0.00018 D103 0.00042 -0.00000 -0.00002 -0.00000 -0.00002 0.00040 D104 3.14087 -0.00000 -0.00000 -0.00001 -0.00001 3.14086 D105 -3.14041 -0.00000 -0.00003 -0.00000 -0.00003 -3.14044 D106 0.00004 -0.00000 -0.00002 -0.00000 -0.00002 0.00002 Item Value Threshold Converged? Maximum Force 0.000044 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.006431 0.000006 NO RMS Displacement 0.001041 0.000004 NO Predicted change in Energy=-2.665094D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.195500 5.349985 7.722856 2 9 0 -0.351141 7.413162 1.492346 3 9 0 2.973734 10.154421 4.811343 4 8 0 2.746478 5.923435 5.047997 5 1 0 1.799743 5.737077 4.995498 6 7 0 5.142492 6.097277 1.606659 7 7 0 4.903800 8.155297 2.514008 8 7 0 4.751002 7.199600 3.455652 9 7 0 1.892864 7.719993 8.748323 10 7 0 -0.118698 9.163560 15.934045 11 6 0 5.136808 7.443839 1.427118 12 6 0 4.891458 5.982638 2.896606 13 6 0 4.431643 7.544787 4.816524 14 6 0 2.936651 7.314770 5.140427 15 6 0 2.025604 8.095491 4.134420 16 6 0 1.201962 7.392801 3.249659 17 6 0 0.434547 8.101791 2.337809 18 6 0 0.406488 9.498714 2.328862 19 6 0 1.253932 10.175806 3.180764 20 6 0 2.061118 9.487383 4.042107 21 6 0 2.586589 7.837109 6.475466 22 6 0 2.217542 7.115997 7.597419 23 6 0 1.752096 5.498199 9.344647 24 6 0 1.639057 6.840791 9.727118 25 6 0 1.264254 7.316802 11.067539 26 6 0 1.064159 6.429647 12.133124 27 6 0 0.708232 6.900498 13.386547 28 6 0 0.547772 8.276905 13.591757 29 6 0 0.747836 9.173233 12.533333 30 6 0 1.103069 8.691990 11.284383 31 6 0 0.180195 8.766415 14.883819 32 1 0 5.315511 7.915271 0.470186 33 1 0 4.803371 5.066763 3.462738 34 1 0 1.185240 6.310165 3.207064 35 1 0 -0.325097 9.999944 1.696008 36 1 0 2.605521 8.914453 6.604384 37 1 0 1.585974 4.616142 9.948102 38 1 0 1.189331 5.360906 11.996322 39 1 0 0.555354 6.209393 14.208130 40 1 0 0.623325 10.238355 12.695609 41 1 0 1.259559 9.376898 10.458627 42 1 0 4.687948 8.592563 4.958946 43 1 0 5.022180 6.925735 5.496704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.039981 0.000000 3 F 5.671433 5.439213 0.000000 4 O 2.790571 4.945420 4.243689 0.000000 5 H 2.782974 4.439328 4.574395 0.966329 0.000000 6 N 6.830158 5.650187 5.606596 4.196893 4.773671 7 N 6.506670 5.404531 3.605467 4.007038 4.651962 8 N 5.306664 5.471018 3.705070 2.860468 3.635935 9 N 2.600021 7.601244 4.753370 4.201034 4.245506 10 N 9.344651 14.549248 11.587038 11.713825 11.622092 11 C 7.257536 5.488422 4.845526 4.597399 5.175169 12 C 5.564272 5.612769 4.974701 3.038573 3.744909 13 C 4.273670 5.826020 2.989266 2.349924 3.197928 14 C 3.328456 4.912001 2.858896 1.407311 1.950046 15 C 4.521453 3.618708 2.365664 2.464165 2.520830 16 C 5.016941 2.345356 3.633810 2.789012 2.479257 17 C 6.298581 1.343995 4.096233 4.175570 3.810373 18 C 7.036169 2.371348 3.630897 5.064768 4.816847 19 C 6.693705 3.613754 2.370013 4.878208 4.826332 20 C 5.539316 4.077091 1.367308 3.766067 3.878410 21 C 2.809753 5.800128 2.879084 2.392777 2.686925 22 C 1.770598 6.630110 4.191189 2.863832 2.974218 23 C 1.687833 8.351606 6.612386 4.430668 4.355965 24 C 2.559140 8.491170 6.076705 4.895109 4.861300 25 C 3.990300 9.710979 7.079152 6.354002 6.296981 26 C 4.679324 10.779450 8.433795 7.299690 7.208776 27 C 6.057512 11.952285 9.447467 8.639474 8.541349 28 C 6.762090 12.163464 9.300862 9.130660 9.050626 29 C 6.312974 11.234278 8.096078 8.401548 8.350607 30 C 5.004685 9.981689 6.894805 7.018418 6.983333 31 C 8.186137 13.470159 10.544439 10.555176 10.467986 32 H 8.301588 5.779954 5.416950 5.614597 6.130546 33 H 5.002980 5.996417 5.572304 2.734546 3.438089 34 H 4.725986 2.552906 4.533290 2.444598 1.975991 35 H 8.018629 2.594918 4.539984 6.106417 5.794274 36 H 3.758261 6.093329 2.210905 3.374670 3.651508 37 H 2.421109 9.114579 7.680150 5.202577 5.082370 38 H 4.390332 10.812878 8.819626 7.142854 7.037446 39 H 6.744438 12.804763 10.474322 9.422888 9.308285 40 H 7.148158 11.595017 8.227583 9.033952 8.996509 41 H 4.957465 9.319057 5.952710 6.588798 6.586796 42 H 4.936172 6.229022 2.323729 3.301739 4.061633 43 H 3.927958 6.719006 3.884619 2.526809 3.471054 6 7 8 9 10 6 N 0.000000 7 N 2.261792 0.000000 8 N 2.187957 1.350333 0.000000 9 N 8.012281 6.936995 6.037559 0.000000 10 N 15.567794 14.364521 13.538146 7.600321 0.000000 11 C 1.358490 1.319771 2.079291 8.012457 15.525100 12 C 1.319137 2.206124 1.346572 6.800923 14.324620 13 C 3.592189 2.428423 1.439832 4.683496 12.121275 14 C 4.339993 3.387365 2.478629 3.777646 11.369053 15 C 4.483014 3.303531 2.948073 4.631060 12.040347 16 C 4.461570 3.850479 3.560259 5.551550 12.875301 17 C 5.168888 4.473045 4.549210 6.585374 13.648849 18 C 5.875464 4.697325 5.042855 6.825147 13.619440 19 C 5.850907 4.224755 4.600312 6.118575 12.866815 20 C 5.188361 3.491472 3.579575 5.029954 12.094406 21 C 5.767576 4.600420 3.769665 2.379253 9.926871 22 C 6.744059 5.842704 4.855887 1.339703 8.896621 23 C 8.469364 7.978160 6.824108 2.304732 7.768843 24 C 8.875174 8.025922 7.010294 1.339945 6.856450 25 C 10.297389 9.333395 8.373289 2.436489 5.385718 26 C 11.293792 10.499910 9.459606 3.715996 4.829123 27 C 12.612437 11.721323 10.726421 4.856752 3.506424 28 C 13.019400 11.904045 11.025803 5.057497 2.591651 29 C 12.172374 10.894728 10.115574 4.212991 3.509390 30 C 10.803138 9.573561 8.764911 2.828454 4.830575 31 C 14.423303 13.255117 12.407666 6.455428 1.161911 32 H 2.150955 2.098649 3.121516 8.959921 16.438363 33 H 2.149882 3.232526 2.133492 6.591516 14.019416 34 H 4.273927 4.208625 3.683415 5.761415 13.107943 35 H 6.718134 5.604749 6.058470 7.736451 14.264075 36 H 6.272954 4.752850 4.178316 2.555599 9.722448 37 H 9.188158 8.876900 7.670956 3.341788 7.708206 38 H 11.140683 10.560312 9.434476 4.075506 5.628213 39 H 13.410871 12.627272 11.584461 5.820682 3.487153 40 H 12.670288 11.239511 10.566388 4.851283 3.491883 41 H 10.207371 8.825518 8.122343 2.464052 5.650248 42 H 4.203676 2.493094 2.050418 4.788866 11.995110 43 H 3.979104 3.228361 2.077121 4.582192 11.847978 11 12 13 14 15 11 C 0.000000 12 C 2.086792 0.000000 13 C 3.463456 2.517504 0.000000 14 C 4.318103 3.260457 1.546875 0.000000 15 C 4.175371 3.769541 2.560774 1.565753 0.000000 16 C 4.336735 3.965549 3.592910 2.567146 1.398199 17 C 4.834617 4.966600 4.736144 3.838567 2.399857 18 C 5.235607 5.727135 5.119391 4.367635 2.801894 19 C 5.061191 5.558327 4.437997 3.854523 2.415088 20 C 4.524832 4.648250 3.161137 2.587105 1.395402 21 C 5.669577 4.643244 2.498352 1.475707 2.421149 22 C 6.833902 5.525574 3.580430 2.567769 3.603972 23 C 8.827744 7.188011 5.645564 4.730599 5.828139 24 C 9.027066 7.613831 5.692809 4.790212 5.744733 25 C 10.389925 9.038846 7.011385 6.158536 7.018130 26 C 11.499288 10.008062 8.131182 7.292975 8.226706 27 C 12.764617 11.330520 9.366119 8.551956 9.421535 28 C 13.028112 11.769346 9.624196 8.835011 9.573825 29 C 12.066561 10.964305 8.704677 7.930942 8.563642 30 C 10.723554 9.594127 7.364012 6.557968 7.233868 31 C 14.401390 13.177203 10.996254 10.229321 10.927271 32 H 1.081619 3.130879 4.450745 5.275484 4.927735 33 H 3.147288 1.080321 2.848074 3.369395 4.164173 34 H 4.479766 3.733591 3.828026 2.795454 2.180273 35 H 6.036421 6.692729 6.196127 5.450980 3.885690 36 H 5.947622 5.250587 2.899509 2.193582 2.666032 37 H 9.654609 7.906777 6.558040 5.676325 6.789554 38 H 11.472980 9.843634 8.175049 7.339891 8.365812 39 H 13.633336 12.116261 10.247494 9.440109 10.353677 40 H 12.456314 11.504284 9.156341 8.424939 8.936007 41 H 10.016883 9.049633 6.726966 5.945440 6.498033 42 H 3.740970 3.332622 1.088030 2.175484 2.831077 43 H 4.104035 2.768940 1.092980 2.151212 3.493367 16 17 18 19 20 16 C 0.000000 17 C 1.386746 0.000000 18 C 2.432184 1.397233 0.000000 19 C 2.784343 2.384010 1.379258 0.000000 20 C 2.398624 2.733172 2.381835 1.366524 0.000000 21 C 3.538423 4.671354 4.970724 4.254473 2.986764 22 C 4.473370 5.640422 6.059286 5.458738 4.276468 23 C 6.406328 7.590152 8.187553 7.753814 6.642741 24 C 6.515615 7.592289 7.957259 7.356996 6.285056 25 C 7.818498 8.804136 9.047706 8.388994 7.396155 26 C 8.936588 9.956941 10.294429 9.706414 8.706792 27 C 10.160838 11.117221 11.362841 10.732354 9.789833 28 C 10.400413 11.255880 11.329853 10.606283 9.744295 29 C 9.463761 10.256454 10.215365 9.419757 8.597925 30 C 8.139684 8.990908 9.018724 8.239727 7.348541 31 C 11.759443 12.566176 12.578331 11.836418 11.027256 32 H 4.991966 5.229400 5.482743 5.380863 5.081459 33 H 4.292552 5.437232 6.345112 6.227388 5.234262 34 H 1.083602 2.128161 3.397726 3.866341 3.399878 35 H 3.397490 2.142884 1.089473 2.174571 3.385398 36 H 3.942028 4.855637 4.843263 3.890884 2.681396 37 H 7.261298 8.449385 9.125981 8.764530 7.670432 38 H 8.979581 10.068219 10.544861 10.044974 9.003186 39 H 11.041134 12.020827 12.327157 11.739814 10.787055 40 H 9.882205 10.577550 10.395361 9.535924 8.804221 41 H 7.477244 8.261612 8.175307 7.321583 6.467336 42 H 4.063642 5.020223 5.105815 4.178643 2.922590 43 H 4.456616 5.692812 6.161173 5.488738 4.176815 21 22 23 24 25 21 C 0.000000 22 C 1.383826 0.000000 23 C 3.794611 2.426256 0.000000 24 C 3.530397 2.223960 1.400577 0.000000 25 C 4.806914 3.604277 2.552188 1.470984 0.000000 26 C 6.025598 4.730115 3.019348 2.507671 1.400912 27 C 7.222776 5.986522 4.403754 3.776429 2.420798 28 C 7.415645 6.329923 5.216277 4.264828 2.794069 29 C 6.470239 5.545764 4.968112 3.756248 2.421069 30 C 5.104638 4.161670 3.792639 2.477760 1.401479 31 C 8.795154 7.743790 6.620766 5.694548 4.223808 32 H 6.596705 7.812407 9.863884 10.018064 11.361106 33 H 4.654618 5.289751 6.640276 7.238958 8.684528 34 H 3.870115 4.581510 6.216956 6.557333 7.925064 35 H 5.999916 7.043353 9.114939 8.850812 9.876785 36 H 1.085196 2.090715 4.461857 3.871122 4.926585 37 H 4.840977 3.489107 1.081563 2.236229 2.941124 38 H 6.209973 4.846433 2.714210 2.746198 2.166513 39 H 8.159011 6.876503 5.058800 4.653229 3.404732 40 H 6.950581 6.187260 5.913726 4.624618 3.405418 41 H 4.471860 3.770400 4.065446 2.666639 2.148207 42 H 2.699306 3.904445 6.117898 5.924516 7.117875 43 H 2.778611 3.509302 5.247663 5.417484 6.731207 26 27 28 29 30 26 C 0.000000 27 C 1.385443 0.000000 28 C 2.409695 1.400841 0.000000 29 C 2.790608 2.427935 1.401317 0.000000 30 C 2.416624 2.790060 2.409279 1.384797 0.000000 31 C 3.715938 2.449958 1.429740 2.452041 3.716608 32 H 12.502207 13.750969 13.965591 12.960155 11.631629 33 H 9.540165 10.891039 11.446054 10.751100 9.381505 34 H 8.927681 10.207737 10.588498 9.765642 8.421575 35 H 11.118023 12.138493 12.051539 10.921641 9.781990 36 H 6.254360 7.324851 7.311920 6.218552 4.920288 37 H 2.887112 4.220381 5.268327 5.305938 4.316409 38 H 1.084707 2.129442 3.385271 3.875195 3.407407 39 H 2.147799 1.084434 2.157448 3.409743 3.874478 40 H 3.875175 3.409676 2.157793 1.084583 2.147780 41 H 3.395351 3.874175 3.396045 2.146565 1.084186 42 H 8.323393 9.472363 9.579463 8.557627 7.271340 43 H 7.743004 8.992241 9.347506 8.534366 7.209460 31 32 33 34 35 31 C 0.000000 32 H 15.324775 0.000000 33 H 12.864769 4.163130 0.000000 34 H 11.974552 5.208263 3.834356 0.000000 35 H 13.255009 6.137179 7.332039 4.263670 0.000000 36 H 8.628624 6.780177 5.431870 4.510133 5.818846 37 H 6.600173 10.706287 7.253596 6.962177 10.036662 38 H 4.577498 12.506076 9.271994 8.840372 11.397835 39 H 2.671266 14.638996 11.610973 11.019545 13.103307 40 H 2.674179 13.299410 11.378228 10.284888 11.042987 41 H 4.595654 10.879157 8.948650 7.873725 8.926523 42 H 10.901979 4.582742 3.831870 4.532923 6.144762 43 H 10.721513 5.131384 2.764177 4.510375 7.244959 36 37 38 39 40 36 H 0.000000 37 H 5.540343 0.000000 38 H 6.611073 2.215221 0.000000 39 H 8.326913 4.663524 2.452335 0.000000 40 H 6.541012 6.331253 4.959725 4.304053 0.000000 41 H 4.108608 4.799165 4.300887 4.958605 2.480119 42 H 2.673496 7.094071 8.497563 10.406979 8.893016 43 H 3.319970 6.079200 7.706131 9.816039 9.063532 41 42 43 41 H 0.000000 42 H 6.528056 0.000000 43 H 6.692249 1.783034 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169148 0.0584984 0.0554123 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5263210191 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.001599 -0.000847 0.000452 Rot= 1.000000 0.000014 -0.000005 -0.000058 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 2479. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1710 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3181 1091. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570873 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003316 -0.000008229 0.000011751 2 9 -0.000000748 -0.000005113 -0.000001872 3 9 0.000008391 -0.000000115 0.000002558 4 8 -0.000017953 -0.000032557 -0.000001359 5 1 0.000017362 0.000003969 0.000003362 6 7 -0.000003653 -0.000005617 -0.000000734 7 7 -0.000001375 -0.000003871 -0.000010032 8 7 -0.000001710 -0.000006404 0.000002264 9 7 0.000002316 -0.000003868 -0.000007434 10 7 -0.000000637 0.000002430 0.000007248 11 6 0.000003233 0.000018301 -0.000002976 12 6 -0.000000148 -0.000002472 -0.000000283 13 6 -0.000000386 -0.000008466 0.000008390 14 6 -0.000021147 0.000056209 -0.000014714 15 6 0.000019933 -0.000028877 0.000010997 16 6 0.000003532 0.000011017 -0.000009588 17 6 -0.000008418 -0.000002376 -0.000001899 18 6 -0.000005499 -0.000001172 -0.000001694 19 6 0.000010092 0.000007340 0.000011419 20 6 -0.000019569 -0.000000026 -0.000011411 21 6 0.000001385 -0.000015128 0.000007017 22 6 0.000006855 0.000014778 -0.000000903 23 6 0.000006554 -0.000000046 -0.000014670 24 6 -0.000002206 0.000002710 0.000011809 25 6 0.000000041 0.000001842 0.000001866 26 6 0.000003330 -0.000006656 -0.000007645 27 6 -0.000000848 0.000001132 0.000011866 28 6 0.000000932 -0.000003183 0.000000845 29 6 -0.000000571 0.000008890 0.000000869 30 6 0.000004022 -0.000002339 -0.000001030 31 6 0.000005303 -0.000003156 -0.000010027 32 1 -0.000001882 -0.000000550 -0.000000600 33 1 -0.000000148 0.000004785 0.000003280 34 1 -0.000000305 0.000001642 0.000008149 35 1 -0.000002139 -0.000004559 -0.000000669 36 1 -0.000005651 0.000001020 -0.000002693 37 1 0.000002567 -0.000000020 -0.000000691 38 1 0.000000013 0.000004002 0.000002357 39 1 0.000002568 0.000001238 -0.000002272 40 1 0.000001350 -0.000002484 -0.000001152 41 1 -0.000000394 0.000000167 0.000001196 42 1 0.000001125 0.000000019 -0.000001614 43 1 -0.000002204 0.000005794 0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056209 RMS 0.000009210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027920 RMS 0.000004176 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= -3.88D-08 DEPred=-2.67D-08 R= 1.46D+00 Trust test= 1.46D+00 RLast= 4.32D-03 DXMaxT set to 1.23D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00262 0.00406 0.00919 0.01192 Eigenvalues --- 0.01223 0.01501 0.01563 0.01721 0.01748 Eigenvalues --- 0.01797 0.01835 0.02003 0.02035 0.02062 Eigenvalues --- 0.02074 0.02075 0.02137 0.02142 0.02178 Eigenvalues --- 0.02181 0.02190 0.02209 0.02215 0.02234 Eigenvalues --- 0.02292 0.02316 0.02381 0.02438 0.02490 Eigenvalues --- 0.02518 0.02530 0.02585 0.03612 0.04521 Eigenvalues --- 0.05536 0.06225 0.06793 0.06933 0.07582 Eigenvalues --- 0.08171 0.08374 0.09476 0.12440 0.13056 Eigenvalues --- 0.15683 0.15846 0.15977 0.15992 0.16002 Eigenvalues --- 0.16003 0.16007 0.16013 0.16084 0.16252 Eigenvalues --- 0.16466 0.17611 0.20734 0.21946 0.22095 Eigenvalues --- 0.22579 0.23036 0.23607 0.23772 0.23824 Eigenvalues --- 0.23993 0.24146 0.24431 0.24953 0.24991 Eigenvalues --- 0.25048 0.25071 0.25491 0.25873 0.26190 Eigenvalues --- 0.27811 0.28432 0.31602 0.32613 0.34363 Eigenvalues --- 0.34666 0.34939 0.35043 0.35248 0.35324 Eigenvalues --- 0.35373 0.35450 0.35473 0.35527 0.35734 Eigenvalues --- 0.35810 0.35879 0.36552 0.37116 0.38952 Eigenvalues --- 0.40160 0.41216 0.41722 0.41922 0.42469 Eigenvalues --- 0.43829 0.44444 0.44808 0.45617 0.46184 Eigenvalues --- 0.46673 0.46841 0.47097 0.47409 0.48930 Eigenvalues --- 0.49192 0.50683 0.51730 0.52342 0.53492 Eigenvalues --- 0.54047 0.54429 0.55786 0.56529 0.58358 Eigenvalues --- 0.61232 0.69516 1.27102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.49034383D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.70025 -0.70025 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00068622 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34595 0.00001 0.00004 0.00002 0.00006 3.34600 R2 3.18954 -0.00001 0.00003 -0.00003 -0.00000 3.18954 R3 2.53978 0.00000 -0.00002 0.00001 -0.00001 2.53977 R4 2.58384 0.00001 0.00004 0.00002 0.00006 2.58390 R5 1.82610 -0.00002 -0.00000 -0.00002 -0.00002 1.82607 R6 2.65943 0.00003 0.00003 0.00004 0.00007 2.65950 R7 2.56717 0.00001 -0.00000 0.00002 0.00002 2.56719 R8 2.49281 0.00000 -0.00002 0.00000 -0.00002 2.49279 R9 2.55176 0.00001 -0.00000 0.00001 0.00001 2.55177 R10 2.49401 -0.00001 -0.00000 -0.00001 -0.00001 2.49400 R11 2.54465 -0.00000 0.00002 -0.00001 0.00001 2.54467 R12 2.72089 0.00000 -0.00001 0.00000 -0.00001 2.72088 R13 2.53167 -0.00000 -0.00002 0.00000 -0.00002 2.53165 R14 2.53213 0.00001 0.00000 -0.00000 0.00000 2.53213 R15 2.19569 0.00001 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 -0.00000 -0.00000 -0.00001 2.04396 R17 2.04151 -0.00000 -0.00001 -0.00000 -0.00001 2.04150 R18 2.92317 -0.00000 -0.00002 -0.00000 -0.00002 2.92315 R19 2.05608 -0.00000 -0.00001 0.00000 -0.00001 2.05607 R20 2.06543 -0.00000 -0.00001 -0.00000 -0.00001 2.06542 R21 2.95884 -0.00002 0.00003 -0.00008 -0.00005 2.95879 R22 2.78868 -0.00000 0.00002 0.00001 0.00003 2.78871 R23 2.64221 -0.00001 0.00000 -0.00001 -0.00001 2.64221 R24 2.63693 0.00000 0.00001 -0.00000 0.00001 2.63693 R25 2.62057 0.00000 -0.00000 0.00000 -0.00000 2.62057 R26 2.04771 -0.00000 -0.00000 -0.00001 -0.00001 2.04770 R27 2.64039 0.00000 0.00003 -0.00001 0.00002 2.64041 R28 2.60642 0.00001 -0.00000 0.00002 0.00002 2.60644 R29 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05880 R30 2.58236 -0.00000 -0.00002 0.00000 -0.00002 2.58234 R31 2.61505 -0.00000 0.00000 -0.00001 -0.00001 2.61504 R32 2.05072 0.00000 -0.00001 0.00000 -0.00001 2.05072 R33 2.64671 0.00000 -0.00001 0.00001 -0.00000 2.64671 R34 2.04386 -0.00000 -0.00000 0.00000 -0.00000 2.04385 R35 2.77976 0.00000 0.00002 -0.00001 0.00002 2.77978 R36 2.64734 0.00000 0.00000 -0.00000 0.00000 2.64734 R37 2.64841 -0.00000 0.00002 -0.00001 0.00002 2.64843 R38 2.61811 0.00001 -0.00001 0.00001 -0.00000 2.61811 R39 2.04980 -0.00000 -0.00001 -0.00001 -0.00001 2.04979 R40 2.64721 -0.00000 0.00001 -0.00000 0.00001 2.64721 R41 2.04928 -0.00000 -0.00000 -0.00000 -0.00001 2.04928 R42 2.64811 0.00000 0.00001 0.00000 0.00001 2.64811 R43 2.70182 -0.00000 -0.00002 -0.00000 -0.00002 2.70180 R44 2.61689 0.00000 -0.00002 0.00000 -0.00001 2.61687 R45 2.04957 -0.00000 0.00000 -0.00001 -0.00000 2.04956 R46 2.04882 -0.00000 -0.00001 -0.00000 -0.00001 2.04881 A1 1.55455 0.00000 -0.00001 -0.00000 -0.00001 1.55454 A2 1.90352 -0.00000 0.00002 -0.00003 -0.00001 1.90351 A3 1.78706 0.00000 -0.00000 0.00001 0.00001 1.78707 A4 1.78517 0.00001 0.00000 -0.00000 0.00000 1.78518 A5 1.91592 -0.00000 -0.00002 0.00001 -0.00000 1.91592 A6 2.11125 0.00000 -0.00002 -0.00001 -0.00002 2.11122 A7 2.25518 0.00000 0.00003 -0.00001 0.00003 2.25521 A8 1.95802 0.00000 0.00001 0.00001 0.00002 1.95804 A9 2.01113 -0.00001 0.00000 -0.00001 -0.00000 2.01113 A10 2.15109 0.00000 0.00001 0.00000 0.00001 2.15109 A11 2.12095 0.00000 -0.00001 0.00001 -0.00000 2.12094 A12 1.92547 -0.00000 0.00001 -0.00001 -0.00000 1.92547 A13 2.21635 0.00001 -0.00001 0.00003 0.00002 2.21636 A14 2.14137 -0.00001 -0.00000 -0.00001 -0.00002 2.14135 A15 1.95694 0.00000 -0.00000 0.00000 -0.00000 1.95694 A16 1.87795 -0.00000 0.00002 -0.00002 0.00000 1.87795 A17 1.90982 0.00000 0.00001 0.00002 0.00003 1.90985 A18 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A19 1.88352 -0.00000 -0.00003 0.00001 -0.00003 1.88349 A20 1.91420 -0.00000 0.00001 -0.00001 -0.00000 1.91420 A21 1.83782 0.00000 -0.00002 -0.00004 -0.00006 1.83775 A22 1.95211 0.00000 -0.00001 0.00003 0.00002 1.95212 A23 1.95768 -0.00000 0.00000 -0.00003 -0.00003 1.95765 A24 1.93228 -0.00000 0.00005 -0.00000 0.00005 1.93233 A25 1.94557 -0.00001 0.00007 -0.00005 0.00001 1.94558 A26 1.84081 0.00001 -0.00009 0.00010 0.00001 1.84082 A27 2.09293 0.00001 -0.00002 0.00005 0.00003 2.09296 A28 2.12359 -0.00001 0.00001 -0.00002 -0.00001 2.12358 A29 2.06512 -0.00000 0.00001 -0.00002 -0.00002 2.06510 A30 2.07731 0.00001 -0.00001 0.00002 0.00001 2.07731 A31 2.13659 -0.00001 -0.00003 -0.00003 -0.00006 2.13653 A32 2.06737 0.00000 0.00005 0.00001 0.00006 2.06743 A33 2.06598 -0.00000 0.00001 0.00000 0.00001 2.06599 A34 2.09035 0.00001 -0.00001 0.00001 -0.00000 2.09035 A35 2.12524 -0.00000 -0.00000 -0.00001 -0.00001 2.12524 A36 2.06520 0.00000 0.00001 0.00001 0.00002 2.06523 A37 2.06823 -0.00000 -0.00001 -0.00002 -0.00003 2.06820 A38 2.14780 0.00000 -0.00000 0.00001 0.00001 2.14781 A39 2.10010 -0.00001 -0.00002 -0.00003 -0.00005 2.10006 A40 2.05600 -0.00001 0.00000 -0.00004 -0.00004 2.05596 A41 2.09798 0.00000 -0.00002 -0.00000 -0.00002 2.09796 A42 2.12842 0.00001 0.00002 0.00003 0.00005 2.12848 A43 2.22975 0.00000 -0.00001 0.00001 -0.00000 2.22975 A44 2.04287 -0.00000 -0.00002 -0.00001 -0.00003 2.04284 A45 2.01049 0.00000 0.00003 0.00000 0.00003 2.01052 A46 1.96687 -0.00000 -0.00001 -0.00001 -0.00001 1.96685 A47 2.19015 -0.00000 -0.00001 -0.00000 -0.00001 2.19014 A48 2.12492 0.00000 0.00001 0.00001 0.00002 2.12494 A49 1.94741 0.00000 0.00000 0.00001 0.00002 1.94743 A50 2.10001 -0.00000 -0.00002 -0.00001 -0.00003 2.09998 A51 2.23574 -0.00000 0.00002 -0.00001 0.00001 2.23575 A52 1.99788 -0.00001 0.00000 -0.00001 -0.00001 1.99787 A53 2.09621 0.00000 -0.00001 0.00001 -0.00000 2.09621 A54 2.18905 0.00000 0.00001 0.00000 0.00002 2.18906 A55 2.12303 0.00000 0.00002 0.00000 0.00002 2.12305 A56 2.08039 -0.00000 -0.00001 -0.00000 -0.00001 2.08038 A57 2.07976 0.00000 -0.00001 0.00000 -0.00001 2.07975 A58 2.10555 -0.00000 0.00001 -0.00000 0.00000 2.10555 A59 2.10777 0.00000 0.00002 0.00001 0.00002 2.10779 A60 2.06986 -0.00000 -0.00002 -0.00000 -0.00003 2.06983 A61 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10023 -0.00000 -0.00000 -0.00000 -0.00000 2.10023 A63 2.09330 0.00000 0.00000 0.00000 0.00001 2.09330 A64 2.09610 0.00000 -0.00000 0.00001 0.00000 2.09610 A65 2.09236 -0.00000 -0.00000 -0.00000 -0.00001 2.09235 A66 2.09472 -0.00000 0.00001 -0.00000 0.00001 2.09473 A67 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A69 2.10096 0.00000 -0.00000 0.00000 -0.00000 2.10096 A70 2.10604 0.00000 0.00001 0.00000 0.00001 2.10605 A71 2.07765 0.00000 -0.00001 0.00000 -0.00001 2.07765 A72 2.09950 -0.00000 -0.00000 -0.00000 -0.00000 2.09949 A73 3.14099 -0.00000 -0.00001 -0.00000 -0.00002 3.14098 A74 3.14141 -0.00000 -0.00001 -0.00005 -0.00005 3.14136 D1 -0.00513 0.00000 -0.00003 0.00004 0.00001 -0.00513 D2 3.08336 -0.00000 -0.00009 0.00001 -0.00008 3.08328 D3 -0.00040 -0.00000 0.00004 -0.00003 0.00001 -0.00039 D4 3.13374 0.00000 0.00016 -0.00001 0.00014 3.13389 D5 -2.86893 -0.00000 -0.00038 -0.00009 -0.00047 -2.86940 D6 -0.76910 -0.00001 -0.00033 -0.00011 -0.00044 -0.76954 D7 1.29515 0.00001 -0.00045 0.00002 -0.00043 1.29472 D8 0.00261 -0.00000 0.00003 -0.00005 -0.00002 0.00259 D9 3.13696 0.00000 0.00001 -0.00001 0.00000 3.13696 D10 -0.00544 0.00000 -0.00001 0.00004 0.00003 -0.00542 D11 3.13666 0.00000 -0.00001 0.00002 0.00001 3.13667 D12 -0.00461 -0.00000 0.00002 -0.00001 0.00001 -0.00460 D13 -3.10610 -0.00000 -0.00005 -0.00002 -0.00007 -3.10617 D14 0.00122 0.00000 -0.00003 0.00004 0.00001 0.00123 D15 -3.13327 -0.00000 -0.00001 -0.00000 -0.00002 -3.13328 D16 0.00668 -0.00000 -0.00000 -0.00002 -0.00003 0.00666 D17 -3.13540 -0.00000 -0.00001 -0.00000 -0.00001 -3.13541 D18 3.10389 -0.00000 0.00007 -0.00001 0.00006 3.10395 D19 -0.03819 0.00000 0.00006 0.00001 0.00007 -0.03812 D20 1.78241 0.00000 0.00003 0.00002 0.00005 1.78246 D21 -0.33280 -0.00000 0.00001 0.00004 0.00005 -0.33275 D22 -2.41156 0.00000 -0.00001 0.00004 0.00003 -2.41152 D23 -1.31047 0.00000 -0.00005 0.00001 -0.00004 -1.31051 D24 2.85751 -0.00000 -0.00006 0.00002 -0.00004 2.85747 D25 0.77875 0.00000 -0.00009 0.00003 -0.00006 0.77869 D26 0.00945 -0.00000 0.00001 -0.00003 -0.00002 0.00943 D27 -3.08130 0.00000 0.00006 0.00000 0.00006 -3.08124 D28 -0.00995 -0.00000 0.00003 0.00000 0.00003 -0.00992 D29 -3.14136 -0.00000 -0.00004 0.00000 -0.00004 -3.14140 D30 1.14570 0.00000 0.00001 -0.00003 -0.00002 1.14569 D31 -0.96714 0.00000 0.00001 -0.00004 -0.00003 -0.96717 D32 -3.01051 -0.00000 0.00004 -0.00012 -0.00008 -3.01059 D33 -3.04748 0.00000 0.00004 -0.00005 -0.00002 -3.04749 D34 1.12286 0.00000 0.00003 -0.00006 -0.00002 1.12284 D35 -0.92050 -0.00001 0.00007 -0.00015 -0.00008 -0.92058 D36 -0.95882 0.00000 0.00002 -0.00006 -0.00004 -0.95886 D37 -3.07167 0.00000 0.00002 -0.00007 -0.00005 -3.07171 D38 1.16815 -0.00001 0.00005 -0.00015 -0.00010 1.16805 D39 -0.04675 0.00000 0.00015 -0.00011 0.00004 -0.04671 D40 -3.12763 0.00000 0.00016 -0.00008 0.00008 -3.12755 D41 1.99699 0.00000 0.00016 -0.00015 0.00001 1.99699 D42 -1.08389 0.00000 0.00016 -0.00012 0.00005 -1.08385 D43 -2.17939 -0.00000 0.00021 -0.00016 0.00006 -2.17933 D44 1.02291 0.00000 0.00022 -0.00012 0.00010 1.02301 D45 0.09358 0.00000 0.00012 0.00024 0.00036 0.09394 D46 -3.03458 -0.00000 0.00014 0.00014 0.00028 -3.03430 D47 -1.96246 0.00001 0.00010 0.00035 0.00045 -1.96202 D48 1.19256 0.00000 0.00011 0.00025 0.00037 1.19292 D49 2.22263 0.00001 0.00005 0.00032 0.00037 2.22300 D50 -0.90554 0.00000 0.00006 0.00023 0.00029 -0.90525 D51 -3.10615 -0.00000 0.00006 0.00000 0.00006 -3.10608 D52 -0.03208 0.00000 0.00002 0.00008 0.00010 -0.03198 D53 -0.02325 -0.00000 0.00005 -0.00003 0.00002 -0.02323 D54 3.05081 0.00000 0.00002 0.00005 0.00006 3.05088 D55 0.06025 0.00000 -0.00016 0.00018 0.00002 0.06026 D56 -3.12376 0.00000 -0.00008 -0.00009 -0.00017 -3.12393 D57 -3.02157 0.00000 -0.00015 0.00021 0.00005 -3.02151 D58 0.07761 0.00000 -0.00008 -0.00006 -0.00013 0.07748 D59 3.14011 -0.00000 0.00008 -0.00004 0.00004 3.14015 D60 -0.06269 0.00000 -0.00002 0.00009 0.00007 -0.06262 D61 0.06335 -0.00000 0.00012 -0.00011 0.00001 0.06335 D62 -3.13945 -0.00000 0.00002 0.00001 0.00004 -3.13942 D63 -3.10827 0.00000 -0.00009 0.00007 -0.00002 -3.10829 D64 0.09843 0.00000 -0.00009 0.00002 -0.00007 0.09836 D65 0.09537 0.00000 0.00000 -0.00006 -0.00005 0.09531 D66 -2.98112 -0.00000 0.00001 -0.00011 -0.00010 -2.98122 D67 -0.04089 -0.00000 -0.00002 -0.00003 -0.00006 -0.04095 D68 3.03243 -0.00000 -0.00003 0.00002 -0.00001 3.03242 D69 3.05301 -0.00000 0.00014 -0.00018 -0.00004 3.05297 D70 -0.04517 0.00000 0.00006 0.00009 0.00015 -0.04502 D71 0.08525 -0.00000 0.00021 -0.00015 0.00007 0.08532 D72 -3.11396 -0.00000 0.00015 -0.00018 -0.00003 -3.11399 D73 -3.06956 -0.00000 0.00020 -0.00005 0.00014 -3.06942 D74 0.01442 -0.00000 0.00013 -0.00008 0.00005 0.01447 D75 0.00595 0.00000 -0.00005 0.00003 -0.00003 0.00593 D76 3.13673 0.00000 0.00002 0.00003 0.00005 3.13678 D77 -3.12747 -0.00000 -0.00018 0.00000 -0.00017 -3.12765 D78 0.00331 -0.00000 -0.00010 0.00001 -0.00010 0.00321 D79 -3.07901 -0.00000 -0.00139 -0.00002 -0.00141 -3.08041 D80 0.06272 -0.00000 -0.00135 -0.00004 -0.00139 0.06133 D81 0.07396 -0.00000 -0.00146 -0.00002 -0.00148 0.07248 D82 -3.06750 -0.00000 -0.00143 -0.00004 -0.00147 -3.06896 D83 -3.13879 -0.00000 -0.00001 -0.00001 -0.00002 -3.13881 D84 0.00834 -0.00000 -0.00012 -0.00001 -0.00013 0.00820 D85 0.00267 -0.00000 -0.00005 0.00000 -0.00004 0.00263 D86 -3.13339 -0.00000 -0.00016 0.00000 -0.00015 -3.13354 D87 3.13909 0.00000 0.00001 0.00001 0.00002 3.13911 D88 -0.00139 0.00000 0.00000 0.00001 0.00002 -0.00137 D89 -0.00237 0.00000 0.00005 -0.00001 0.00004 -0.00233 D90 3.14034 0.00000 0.00004 -0.00000 0.00003 3.14037 D91 -0.00099 0.00000 0.00002 -0.00000 0.00002 -0.00098 D92 -3.14073 -0.00000 -0.00002 -0.00000 -0.00002 -3.14076 D93 3.13519 0.00000 0.00012 -0.00000 0.00012 3.13531 D94 -0.00455 0.00000 0.00008 -0.00000 0.00008 -0.00447 D95 -0.00101 0.00000 0.00001 0.00000 0.00002 -0.00100 D96 3.14132 0.00000 -0.00000 0.00001 0.00000 3.14132 D97 3.13873 0.00000 0.00005 0.00000 0.00005 3.13879 D98 -0.00212 0.00000 0.00004 0.00000 0.00004 -0.00208 D99 0.00131 -0.00000 -0.00001 -0.00000 -0.00002 0.00129 D100 -3.14103 0.00000 -0.00001 0.00000 -0.00000 -3.14103 D101 -3.14102 -0.00000 0.00000 -0.00001 -0.00000 -3.14103 D102 -0.00018 0.00000 0.00001 -0.00000 0.00001 -0.00017 D103 0.00040 0.00000 -0.00002 0.00001 -0.00001 0.00039 D104 3.14086 -0.00000 -0.00001 0.00000 -0.00000 3.14086 D105 -3.14044 -0.00000 -0.00002 -0.00000 -0.00003 -3.14047 D106 0.00002 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003723 0.000006 NO RMS Displacement 0.000686 0.000004 NO Predicted change in Energy=-1.745177D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196322 5.350021 7.723038 2 9 0 -0.351170 7.412866 1.492025 3 9 0 2.973340 10.154481 4.811103 4 8 0 2.746368 5.923513 5.047965 5 1 0 1.799656 5.737014 4.995791 6 7 0 5.142770 6.097350 1.606938 7 7 0 4.903775 8.155405 2.514128 8 7 0 4.750891 7.199745 3.455802 9 7 0 1.892556 7.719992 8.748276 10 7 0 -0.118704 9.163464 15.934091 11 6 0 5.137023 7.443910 1.427320 12 6 0 4.891551 5.982759 2.896842 13 6 0 4.431354 7.545015 4.816605 14 6 0 2.936352 7.314914 5.140354 15 6 0 2.025315 8.095475 4.134257 16 6 0 1.201790 7.392691 3.249467 17 6 0 0.434439 8.101580 2.337484 18 6 0 0.406395 9.498512 2.328377 19 6 0 1.253740 10.175725 3.180301 20 6 0 2.060750 9.487367 4.041846 21 6 0 2.586099 7.837230 6.475369 22 6 0 2.217438 7.116062 7.597407 23 6 0 1.752986 5.498198 9.344851 24 6 0 1.639269 6.840771 9.727190 25 6 0 1.264386 7.316750 11.067611 26 6 0 1.063196 6.429511 12.132922 27 6 0 0.707247 6.900358 13.386338 28 6 0 0.547850 8.276852 13.591820 29 6 0 0.748978 9.173265 12.533664 30 6 0 1.104225 8.692023 11.284725 31 6 0 0.180256 8.766347 14.883871 32 1 0 5.315835 7.915307 0.470395 33 1 0 4.803447 5.066918 3.463022 34 1 0 1.185129 6.310053 3.207023 35 1 0 -0.325093 9.999650 1.695340 36 1 0 2.604615 8.914593 6.604170 37 1 0 1.587509 4.616112 9.948438 38 1 0 1.187415 5.360693 11.995910 39 1 0 0.553499 6.209180 14.207694 40 1 0 0.625288 10.238449 12.696146 41 1 0 1.261529 9.376992 10.459180 42 1 0 4.687561 8.592818 4.958975 43 1 0 5.021830 6.926069 5.496925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.040637 0.000000 3 F 5.671504 5.439218 0.000000 4 O 2.790602 4.945465 4.243667 0.000000 5 H 2.782982 4.439696 4.574457 0.966317 0.000000 6 N 6.829842 5.650413 5.606551 4.196859 4.773948 7 N 6.506398 5.404674 3.605409 4.007003 4.652184 8 N 5.306279 5.471093 3.704996 2.860395 3.636060 9 N 2.600028 7.601434 4.753542 4.201027 4.245229 10 N 9.344682 14.549636 11.587222 11.713824 11.621836 11 C 7.257283 5.488662 4.845483 4.597380 5.175471 12 C 5.563882 5.612917 4.974655 3.038527 3.745103 13 C 4.273256 5.826047 2.989171 2.349888 3.197938 14 C 3.328469 4.911995 2.858831 1.407346 1.950062 15 C 4.521738 3.618705 2.365666 2.464183 2.521012 16 C 5.017413 2.345356 3.633811 2.789050 2.479588 17 C 6.299167 1.343989 4.096244 4.175607 3.810719 18 C 7.036774 2.371352 3.630899 5.064805 4.817171 19 C 6.694202 3.613779 2.370020 4.878259 4.826612 20 C 5.539602 4.077069 1.367341 3.766085 3.878572 21 C 2.809771 5.800117 2.879130 2.392798 2.686736 22 C 1.770629 6.630349 4.191285 2.863843 2.974008 23 C 1.687833 8.352263 6.612496 4.430681 4.355862 24 C 2.559153 8.491588 6.076868 4.895117 4.861084 25 C 3.990325 9.711390 7.079346 6.354016 6.296751 26 C 4.679353 10.779430 8.434043 7.299707 7.208368 27 C 6.057545 11.952305 9.447706 8.639485 8.540960 28 C 6.762129 12.163870 9.301047 9.130670 9.050387 29 C 6.313012 11.235084 8.096204 8.401556 8.350525 30 C 5.004724 9.982554 6.894937 7.018437 6.983294 31 C 8.186166 13.470555 10.544614 10.555173 10.467733 32 H 8.301379 5.780235 5.416911 5.614584 6.130880 33 H 5.002498 5.996530 5.572245 2.734479 3.438193 34 H 4.726370 2.552964 4.533254 2.444575 1.976286 35 H 8.019335 2.594893 4.540001 6.106460 5.794618 36 H 3.758290 6.093100 2.210965 3.374674 3.651280 37 H 2.421090 9.115438 7.680252 5.202584 5.082336 38 H 4.390380 10.812504 8.819942 7.142901 7.036911 39 H 6.744463 12.804512 10.474586 9.422894 9.307793 40 H 7.148194 11.596107 8.227654 9.033954 8.996528 41 H 4.957500 9.320324 5.952777 6.588817 6.586929 42 H 4.935792 6.229031 2.323620 3.301717 4.061646 43 H 3.927213 6.719027 3.884496 2.526739 3.470935 6 7 8 9 10 6 N 0.000000 7 N 2.261792 0.000000 8 N 2.187954 1.350337 0.000000 9 N 8.012213 6.936975 6.037467 0.000000 10 N 15.567642 14.364431 13.537978 7.600311 0.000000 11 C 1.358498 1.319766 2.079292 8.012439 15.525010 12 C 1.319126 2.206130 1.346580 6.800826 14.324434 13 C 3.592187 2.428406 1.439826 4.683390 12.121093 14 C 4.340019 3.387364 2.478614 3.777658 11.369049 15 C 4.483120 3.303625 2.948117 4.631175 12.040494 16 C 4.461741 3.850603 3.560325 5.551683 12.875521 17 C 5.169044 4.473149 4.549252 6.585588 13.649223 18 C 5.875510 4.697325 5.042822 6.825460 13.619965 19 C 5.850912 4.224717 4.600264 6.118909 12.867301 20 C 5.188433 3.491537 3.579598 5.030148 12.094645 21 C 5.767614 4.600466 3.769681 2.379254 9.926846 22 C 6.743965 5.842633 4.855747 1.339693 8.896612 23 C 8.469056 7.977907 6.823752 2.304724 7.768879 24 C 8.875003 8.025803 7.010089 1.339946 6.856457 25 C 10.297239 9.333304 8.373114 2.436497 5.385715 26 C 11.293786 10.499998 9.459639 3.716048 4.829107 27 C 12.612413 11.721388 10.726427 4.856787 3.506407 28 C 13.019251 11.903952 11.025632 5.057494 2.591643 29 C 12.172099 10.894470 10.115219 4.212949 3.509398 30 C 10.802858 9.573291 8.764537 2.828407 4.830571 31 C 14.423142 13.255014 12.407485 6.455413 1.161913 32 H 2.150965 2.098639 3.121514 8.959927 16.438309 33 H 2.149879 3.232525 2.133486 6.591358 14.019159 34 H 4.274159 4.208771 3.683490 5.761411 13.108020 35 H 6.718131 5.604704 6.058408 7.736841 14.264776 36 H 6.273070 4.752993 4.178447 2.555639 9.722440 37 H 9.187739 8.876551 7.670492 3.341783 7.708283 38 H 11.140836 10.560584 9.434718 4.075615 5.628169 39 H 13.410927 12.627438 11.584580 5.820728 3.487133 40 H 12.669920 11.239128 10.565901 4.851214 3.491906 41 H 10.206971 8.825082 8.121782 2.463948 5.650247 42 H 4.203656 2.493061 2.050413 4.788808 11.994957 43 H 3.979120 3.228356 2.077135 4.581916 11.847593 11 12 13 14 15 11 C 0.000000 12 C 2.086795 0.000000 13 C 3.463444 2.517522 0.000000 14 C 4.318126 3.260488 1.546865 0.000000 15 C 4.175496 3.769625 2.560786 1.565725 0.000000 16 C 4.336923 3.965676 3.592938 2.567140 1.398196 17 C 4.834793 4.966702 4.736152 3.838553 2.399858 18 C 5.235660 5.727154 5.119347 4.367607 2.801895 19 C 5.061190 5.558326 4.437945 3.854508 2.415119 20 C 4.524922 4.648306 3.161130 2.587074 1.395405 21 C 5.669631 4.643278 2.498370 1.475723 2.421152 22 C 6.833845 5.525448 3.580263 2.567780 3.604105 23 C 8.827503 7.187643 5.645186 4.730604 5.828405 24 C 9.026954 7.613618 5.692586 4.790230 5.744929 25 C 10.389836 9.038657 7.011196 6.158559 7.018321 26 C 11.499347 10.008050 8.131256 7.293056 8.226771 27 C 12.764658 11.330486 9.366156 8.552019 9.421604 28 C 13.028022 11.769161 9.624010 8.835018 9.573990 29 C 12.066337 10.963967 8.704257 7.930896 8.563919 30 C 10.723324 9.593776 7.363558 6.557928 7.234188 31 C 14.401289 13.177007 10.996059 10.229313 10.927420 32 H 1.081617 3.130879 4.450726 5.275502 4.927866 33 H 3.147292 1.080318 2.848089 3.369417 4.164220 34 H 4.480004 3.733751 3.828036 2.795406 2.180231 35 H 6.036419 6.692712 6.196072 5.450958 3.885694 36 H 5.947753 5.250715 2.899673 2.193577 2.665898 37 H 9.654270 7.906290 6.557563 5.676317 6.789870 38 H 11.473199 9.843812 8.175379 7.340055 8.365805 39 H 13.633460 12.116326 10.247672 9.440196 10.353671 40 H 12.455988 11.503837 9.155757 8.424848 8.936350 41 H 10.016524 9.049134 6.726260 5.945344 6.498485 42 H 3.740935 3.332629 1.088026 2.175470 2.831088 43 H 4.104036 2.768978 1.092974 2.151177 3.493347 16 17 18 19 20 16 C 0.000000 17 C 1.386746 0.000000 18 C 2.432189 1.397244 0.000000 19 C 2.784378 2.384046 1.379269 0.000000 20 C 2.398612 2.733156 2.381803 1.366514 0.000000 21 C 3.538414 4.671362 4.970766 4.254552 2.986801 22 C 4.473550 5.640667 6.059589 5.459037 4.276641 23 C 6.406764 7.590742 8.188206 7.754366 6.643046 24 C 6.515895 7.592694 7.957763 7.357466 6.285320 25 C 7.818763 8.804538 9.048229 8.389488 7.396429 26 C 8.936593 9.956996 10.294623 9.706691 8.706958 27 C 10.160862 11.117308 11.363072 10.732655 9.790001 28 C 10.400655 11.256272 11.330384 10.606777 9.744548 29 C 9.464238 10.257170 10.216214 9.420462 8.598278 30 C 8.140218 8.991683 9.019621 8.240474 7.348933 31 C 11.759669 12.566557 12.578856 11.836902 11.027494 32 H 4.992167 5.229602 5.482812 5.380864 5.081556 33 H 4.292640 5.437301 6.345117 6.227380 5.234290 34 H 1.083597 2.128192 3.397751 3.866373 3.399847 35 H 3.397487 2.142874 1.089472 2.174586 3.385375 36 H 3.941844 4.855437 4.843091 3.890783 2.681299 37 H 7.261844 8.450129 9.126784 8.765179 7.670783 38 H 8.979392 10.068000 10.544796 10.045093 9.003293 39 H 11.041002 12.020701 12.327186 11.739984 10.787159 40 H 9.882835 10.578493 10.396444 9.536781 8.804634 41 H 7.478033 8.262730 8.176550 7.322575 6.467852 42 H 4.063658 5.020217 5.105752 4.178564 2.922581 43 H 4.456625 5.692807 6.161120 5.488672 4.176781 21 22 23 24 25 21 C 0.000000 22 C 1.383822 0.000000 23 C 3.794612 2.426265 0.000000 24 C 3.530404 2.223969 1.400577 0.000000 25 C 4.806923 3.604289 2.552207 1.470994 0.000000 26 C 6.025679 4.730171 3.019353 2.507697 1.400913 27 C 7.222832 5.986562 4.403776 3.776451 2.420802 28 C 7.415632 6.329924 5.216322 4.264843 2.794074 29 C 6.470157 5.545727 4.968167 3.756254 2.421076 30 C 5.104559 4.161635 3.792693 2.477766 1.401487 31 C 8.795125 7.743778 6.620802 5.694552 4.223802 32 H 6.596762 7.812372 9.863685 10.017984 11.361052 33 H 4.654621 5.289572 6.639822 7.238672 8.684266 34 H 3.870023 4.581571 6.217275 6.557475 7.925186 35 H 5.999982 7.043717 9.115728 8.851431 9.877442 36 H 1.085193 2.090728 4.461879 3.871161 4.926625 37 H 4.840970 3.489112 1.081561 2.236233 2.941157 38 H 6.210147 4.846555 2.714202 2.746251 2.166523 39 H 8.159097 6.876556 5.058805 4.653249 3.404731 40 H 6.950445 6.187194 5.913786 4.624616 3.405422 41 H 4.471700 3.770319 4.065502 2.666630 2.148208 42 H 2.699353 3.904311 6.117542 5.924325 7.117718 43 H 2.778552 3.508951 5.246970 5.417022 6.730792 26 27 28 29 30 26 C 0.000000 27 C 1.385442 0.000000 28 C 2.409696 1.400844 0.000000 29 C 2.790612 2.427942 1.401322 0.000000 30 C 2.416626 2.790060 2.409275 1.384790 0.000000 31 C 3.715926 2.449947 1.429730 2.452040 3.716597 32 H 12.502283 13.751029 13.965536 12.959981 11.631452 33 H 9.540089 10.890940 11.445799 10.750691 9.381081 34 H 8.927531 10.207609 10.588599 9.765984 8.421971 35 H 11.118289 12.138813 12.052232 10.922720 9.783105 36 H 6.254496 7.324955 7.311925 6.218457 4.920194 37 H 2.887091 4.220403 5.268410 5.306051 4.316512 38 H 1.084700 2.129418 3.385255 3.875192 3.407413 39 H 2.147793 1.084431 2.157452 3.409749 3.874475 40 H 3.875177 3.409683 2.157798 1.084581 2.147771 41 H 3.395349 3.874171 3.396039 2.146555 1.084183 42 H 8.323547 9.472475 9.579303 8.557177 7.270850 43 H 7.742984 8.992170 9.347108 8.533630 7.208665 31 32 33 34 35 31 C 0.000000 32 H 15.324710 0.000000 33 H 12.864504 4.163133 0.000000 34 H 11.974637 5.208522 3.834468 0.000000 35 H 13.255706 6.137185 7.332016 4.263693 0.000000 36 H 8.628612 6.780300 5.431968 4.509897 5.818689 37 H 6.600251 10.705998 7.253006 6.962616 10.037636 38 H 4.577463 12.506294 9.272118 8.840013 11.397778 39 H 2.671260 14.639129 11.610978 11.019252 13.103381 40 H 2.674187 13.299143 11.377712 10.285386 11.044364 41 H 4.595642 10.878867 8.948081 7.874372 8.928043 42 H 10.901810 4.582695 3.831876 4.532921 6.144687 43 H 10.721110 5.131378 2.764217 4.510366 7.244897 36 37 38 39 40 36 H 0.000000 37 H 5.540359 0.000000 38 H 6.611318 2.215089 0.000000 39 H 8.327060 4.663508 2.452299 0.000000 40 H 6.540834 6.331386 4.959720 4.304061 0.000000 41 H 4.108381 4.799281 4.300894 4.958599 2.480106 42 H 2.673736 7.093606 8.498006 10.407258 8.892355 43 H 3.320112 6.078357 7.706487 9.816181 9.062573 41 42 43 41 H 0.000000 42 H 6.527241 0.000000 43 H 6.691103 1.783025 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169039 0.0584973 0.0554113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5128979165 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000970 -0.000495 0.000230 Rot= 1.000000 0.000008 -0.000003 -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= 37023507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2842 1374. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3070. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1306 907. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570875 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006871 0.000002190 0.000010618 2 9 -0.000002579 -0.000006445 -0.000004864 3 9 -0.000007157 -0.000006706 -0.000001715 4 8 -0.000006365 -0.000012996 0.000000930 5 1 0.000004622 0.000001949 0.000000650 6 7 0.000001918 -0.000001747 -0.000010495 7 7 -0.000001217 -0.000005600 -0.000006254 8 7 0.000004269 -0.000005368 -0.000002272 9 7 0.000001090 0.000000461 -0.000002223 10 7 0.000002805 0.000001190 0.000002647 11 6 -0.000000781 0.000011722 -0.000002952 12 6 -0.000005724 0.000005489 0.000010174 13 6 -0.000003253 -0.000004828 0.000009655 14 6 -0.000029105 0.000032772 -0.000004824 15 6 0.000015851 -0.000024514 0.000006003 16 6 0.000003939 0.000009282 -0.000004323 17 6 -0.000001439 0.000007822 0.000002494 18 6 -0.000004990 -0.000005747 -0.000000693 19 6 -0.000002173 -0.000001826 0.000007041 20 6 0.000009892 0.000007908 -0.000004508 21 6 0.000006920 -0.000013669 -0.000004269 22 6 0.000009743 0.000001053 0.000000390 23 6 0.000008747 -0.000002018 -0.000016612 24 6 -0.000005028 0.000004676 0.000015373 25 6 0.000001242 0.000005795 -0.000001428 26 6 0.000003612 -0.000003083 -0.000009064 27 6 -0.000000831 0.000007330 0.000009674 28 6 0.000004759 -0.000005904 -0.000005349 29 6 -0.000001368 0.000005394 0.000006778 30 6 0.000004361 -0.000009952 -0.000005505 31 6 -0.000002024 0.000000482 0.000000466 32 1 -0.000001085 -0.000000822 -0.000002713 33 1 -0.000000367 0.000002243 0.000002999 34 1 -0.000002928 -0.000001011 0.000005630 35 1 -0.000002792 -0.000002525 -0.000000060 36 1 -0.000005800 0.000002809 0.000000370 37 1 0.000002083 -0.000002002 0.000000060 38 1 0.000000873 0.000000794 0.000000742 39 1 0.000002350 0.000000594 -0.000000446 40 1 0.000000940 -0.000001316 -0.000000328 41 1 -0.000000100 0.000001276 -0.000000187 42 1 0.000002005 0.000002131 -0.000002052 43 1 0.000001958 0.000002715 0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032772 RMS 0.000007019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020849 RMS 0.000003439 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.27D-08 DEPred=-1.75D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.17D-03 DXMaxT set to 1.23D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00271 0.00339 0.00898 0.01121 Eigenvalues --- 0.01209 0.01509 0.01550 0.01731 0.01732 Eigenvalues --- 0.01797 0.01835 0.02004 0.02037 0.02072 Eigenvalues --- 0.02075 0.02077 0.02137 0.02142 0.02178 Eigenvalues --- 0.02181 0.02194 0.02209 0.02215 0.02228 Eigenvalues --- 0.02299 0.02320 0.02366 0.02436 0.02496 Eigenvalues --- 0.02532 0.02575 0.02594 0.03939 0.04499 Eigenvalues --- 0.05529 0.06171 0.06474 0.06958 0.07470 Eigenvalues --- 0.08132 0.08378 0.09543 0.12489 0.13004 Eigenvalues --- 0.15680 0.15865 0.15981 0.15988 0.16001 Eigenvalues --- 0.16003 0.16007 0.16023 0.16050 0.16124 Eigenvalues --- 0.16437 0.17831 0.20209 0.21718 0.22044 Eigenvalues --- 0.22468 0.22994 0.23590 0.23689 0.23824 Eigenvalues --- 0.23988 0.24078 0.24447 0.24938 0.24978 Eigenvalues --- 0.25028 0.25062 0.25476 0.25874 0.26271 Eigenvalues --- 0.27867 0.28829 0.31565 0.32661 0.34341 Eigenvalues --- 0.34690 0.34857 0.34957 0.35195 0.35322 Eigenvalues --- 0.35371 0.35402 0.35452 0.35530 0.35749 Eigenvalues --- 0.35829 0.35869 0.36620 0.37029 0.39193 Eigenvalues --- 0.40656 0.41114 0.41453 0.41876 0.42472 Eigenvalues --- 0.43450 0.44422 0.44620 0.45570 0.46314 Eigenvalues --- 0.46672 0.46800 0.46976 0.47750 0.49180 Eigenvalues --- 0.49433 0.50879 0.51662 0.52348 0.54006 Eigenvalues --- 0.54394 0.54978 0.56050 0.56756 0.58229 Eigenvalues --- 0.61278 0.70682 1.26989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.10531038D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.56330 -0.56330 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00048663 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34600 -0.00000 0.00003 0.00000 0.00003 3.34604 R2 3.18954 -0.00001 -0.00000 -0.00002 -0.00002 3.18952 R3 2.53977 0.00001 -0.00001 0.00001 0.00000 2.53977 R4 2.58390 -0.00001 0.00004 -0.00000 0.00003 2.58393 R5 1.82607 -0.00000 -0.00001 -0.00000 -0.00002 1.82606 R6 2.65950 0.00001 0.00004 0.00003 0.00007 2.65957 R7 2.56719 0.00000 0.00001 0.00001 0.00001 2.56721 R8 2.49279 0.00001 -0.00001 0.00001 -0.00000 2.49278 R9 2.55177 0.00001 0.00000 0.00000 0.00001 2.55177 R10 2.49400 -0.00000 -0.00001 -0.00000 -0.00001 2.49399 R11 2.54467 -0.00001 0.00001 -0.00001 0.00000 2.54467 R12 2.72088 0.00001 -0.00001 0.00001 0.00000 2.72088 R13 2.53165 0.00000 -0.00001 0.00000 -0.00001 2.53164 R14 2.53213 0.00000 0.00000 -0.00000 -0.00000 2.53213 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 -0.00000 0.00000 -0.00000 2.04396 R17 2.04150 0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92315 0.00000 -0.00001 0.00002 0.00001 2.92316 R19 2.05607 0.00000 -0.00000 0.00000 -0.00000 2.05607 R20 2.06542 0.00000 -0.00001 -0.00000 -0.00001 2.06541 R21 2.95879 -0.00002 -0.00003 -0.00006 -0.00009 2.95870 R22 2.78871 -0.00001 0.00002 -0.00000 0.00001 2.78873 R23 2.64221 -0.00000 -0.00000 -0.00001 -0.00001 2.64219 R24 2.63693 -0.00000 0.00000 0.00001 0.00001 2.63695 R25 2.62057 0.00000 -0.00000 0.00000 0.00000 2.62057 R26 2.04770 0.00000 -0.00001 0.00000 -0.00000 2.04770 R27 2.64041 -0.00000 0.00001 -0.00001 0.00001 2.64041 R28 2.60644 0.00001 0.00001 0.00001 0.00002 2.60646 R29 2.05880 0.00000 -0.00000 0.00000 -0.00000 2.05880 R30 2.58234 -0.00000 -0.00001 -0.00001 -0.00002 2.58232 R31 2.61504 -0.00000 -0.00000 -0.00001 -0.00002 2.61503 R32 2.05072 0.00000 -0.00000 0.00000 -0.00000 2.05072 R33 2.64671 0.00001 -0.00000 0.00001 0.00001 2.64672 R34 2.04385 0.00000 -0.00000 0.00000 -0.00000 2.04385 R35 2.77978 -0.00001 0.00001 -0.00001 0.00000 2.77978 R36 2.64734 -0.00000 0.00000 -0.00000 0.00000 2.64734 R37 2.64843 -0.00001 0.00001 -0.00000 0.00000 2.64843 R38 2.61811 0.00001 -0.00000 0.00001 0.00000 2.61811 R39 2.04979 -0.00000 -0.00001 -0.00000 -0.00001 2.04978 R40 2.64721 -0.00000 0.00000 -0.00000 -0.00000 2.64721 R41 2.04928 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 R42 2.64811 -0.00000 0.00000 -0.00000 0.00000 2.64812 R43 2.70180 0.00000 -0.00001 0.00000 -0.00001 2.70179 R44 2.61687 0.00001 -0.00001 0.00000 -0.00000 2.61687 R45 2.04956 -0.00000 -0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 -0.00000 0.00000 -0.00000 2.04881 A1 1.55454 0.00000 -0.00001 -0.00000 -0.00001 1.55453 A2 1.90351 -0.00000 -0.00001 -0.00001 -0.00001 1.90350 A3 1.78707 -0.00000 0.00000 -0.00001 -0.00001 1.78706 A4 1.78518 0.00001 0.00000 0.00000 0.00000 1.78518 A5 1.91592 -0.00000 -0.00000 -0.00000 -0.00001 1.91591 A6 2.11122 0.00000 -0.00001 0.00000 -0.00001 2.11122 A7 2.25521 -0.00000 0.00002 -0.00000 0.00002 2.25522 A8 1.95804 0.00000 0.00001 -0.00001 0.00001 1.95805 A9 2.01113 -0.00001 -0.00000 0.00000 0.00000 2.01113 A10 2.15109 0.00000 0.00000 -0.00001 -0.00000 2.15109 A11 2.12094 0.00000 -0.00000 0.00001 0.00000 2.12095 A12 1.92547 0.00000 -0.00000 0.00001 0.00001 1.92548 A13 2.21636 0.00000 0.00001 0.00001 0.00002 2.21638 A14 2.14135 -0.00000 -0.00001 -0.00002 -0.00003 2.14132 A15 1.95694 0.00000 -0.00000 -0.00000 -0.00000 1.95694 A16 1.87795 -0.00000 0.00000 -0.00002 -0.00001 1.87793 A17 1.90985 0.00000 0.00002 0.00001 0.00003 1.90987 A18 1.92139 0.00000 -0.00000 0.00000 0.00000 1.92139 A19 1.88349 0.00000 -0.00002 0.00002 -0.00000 1.88349 A20 1.91420 -0.00000 -0.00000 -0.00001 -0.00001 1.91419 A21 1.83775 0.00001 -0.00004 -0.00000 -0.00004 1.83772 A22 1.95212 -0.00000 0.00001 -0.00000 0.00000 1.95213 A23 1.95765 -0.00000 -0.00002 -0.00004 -0.00005 1.95760 A24 1.93233 -0.00000 0.00003 -0.00002 0.00001 1.93234 A25 1.94558 -0.00001 0.00001 -0.00006 -0.00005 1.94553 A26 1.84082 0.00001 0.00001 0.00012 0.00012 1.84095 A27 2.09296 0.00001 0.00002 0.00001 0.00003 2.09299 A28 2.12358 -0.00000 -0.00001 0.00000 -0.00001 2.12357 A29 2.06510 -0.00000 -0.00001 -0.00001 -0.00002 2.06508 A30 2.07731 0.00000 0.00000 0.00001 0.00001 2.07733 A31 2.13653 -0.00000 -0.00003 -0.00002 -0.00005 2.13647 A32 2.06743 0.00000 0.00003 0.00002 0.00005 2.06748 A33 2.06599 -0.00000 0.00000 -0.00001 -0.00000 2.06598 A34 2.09035 0.00000 -0.00000 0.00001 0.00001 2.09036 A35 2.12524 -0.00000 -0.00000 -0.00000 -0.00000 2.12523 A36 2.06523 -0.00000 0.00001 -0.00001 0.00001 2.06523 A37 2.06820 -0.00000 -0.00002 0.00000 -0.00001 2.06818 A38 2.14781 0.00000 0.00000 0.00001 0.00001 2.14782 A39 2.10006 0.00000 -0.00003 0.00000 -0.00002 2.10003 A40 2.05596 -0.00000 -0.00002 -0.00000 -0.00002 2.05594 A41 2.09796 0.00000 -0.00001 0.00001 -0.00000 2.09795 A42 2.12848 -0.00000 0.00003 0.00000 0.00003 2.12851 A43 2.22975 0.00000 -0.00000 -0.00001 -0.00001 2.22974 A44 2.04284 0.00000 -0.00002 0.00002 0.00000 2.04284 A45 2.01052 -0.00000 0.00002 -0.00000 0.00001 2.01053 A46 1.96685 -0.00000 -0.00001 0.00001 -0.00000 1.96685 A47 2.19014 -0.00000 -0.00001 -0.00001 -0.00001 2.19012 A48 2.12494 0.00000 0.00001 0.00000 0.00002 2.12496 A49 1.94743 0.00000 0.00001 0.00001 0.00002 1.94745 A50 2.09998 -0.00000 -0.00001 -0.00001 -0.00002 2.09996 A51 2.23575 0.00000 0.00001 -0.00000 0.00000 2.23575 A52 1.99787 -0.00001 -0.00001 -0.00001 -0.00001 1.99785 A53 2.09621 0.00000 -0.00000 0.00000 0.00000 2.09621 A54 2.18906 0.00000 0.00001 0.00000 0.00001 2.18907 A55 2.12305 -0.00000 0.00001 -0.00001 0.00001 2.12306 A56 2.08038 -0.00000 -0.00001 0.00000 -0.00001 2.08037 A57 2.07975 0.00000 -0.00000 0.00001 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10779 0.00000 0.00001 0.00000 0.00002 2.10781 A60 2.06983 0.00000 -0.00002 0.00000 -0.00001 2.06982 A61 2.08965 -0.00000 -0.00000 -0.00000 -0.00000 2.08965 A62 2.10023 -0.00000 -0.00000 -0.00000 -0.00001 2.10023 A63 2.09330 0.00000 0.00000 0.00000 0.00001 2.09331 A64 2.09610 0.00000 0.00000 0.00001 0.00001 2.09611 A65 2.09235 -0.00000 -0.00000 -0.00000 -0.00001 2.09235 A66 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A67 2.08926 -0.00000 -0.00000 -0.00001 -0.00001 2.08926 A68 2.09296 0.00000 0.00000 0.00001 0.00001 2.09297 A69 2.10096 0.00000 -0.00000 0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 -0.00000 0.00000 2.10605 A71 2.07765 0.00000 -0.00000 0.00000 0.00000 2.07765 A72 2.09949 -0.00000 -0.00000 -0.00000 -0.00001 2.09949 A73 3.14098 0.00000 -0.00001 0.00000 -0.00001 3.14097 A74 3.14136 0.00000 -0.00003 0.00005 0.00002 3.14137 D1 -0.00513 -0.00000 0.00000 -0.00008 -0.00008 -0.00521 D2 3.08328 0.00000 -0.00005 -0.00001 -0.00006 3.08322 D3 -0.00039 0.00000 0.00001 0.00007 0.00007 -0.00032 D4 3.13389 0.00000 0.00008 0.00001 0.00010 3.13399 D5 -2.86940 -0.00000 -0.00026 -0.00009 -0.00035 -2.86975 D6 -0.76954 -0.00001 -0.00025 -0.00011 -0.00036 -0.76990 D7 1.29472 0.00001 -0.00024 0.00000 -0.00024 1.29448 D8 0.00259 0.00000 -0.00001 0.00002 0.00001 0.00259 D9 3.13696 0.00000 0.00000 0.00001 0.00001 3.13698 D10 -0.00542 -0.00000 0.00002 -0.00003 -0.00002 -0.00543 D11 3.13667 0.00000 0.00001 -0.00000 0.00001 3.13668 D12 -0.00460 -0.00000 0.00001 -0.00002 -0.00002 -0.00462 D13 -3.10617 -0.00000 -0.00004 -0.00000 -0.00004 -3.10621 D14 0.00123 0.00000 0.00001 0.00000 0.00001 0.00124 D15 -3.13328 0.00000 -0.00001 0.00001 0.00000 -3.13328 D16 0.00666 0.00000 -0.00001 0.00004 0.00002 0.00668 D17 -3.13541 0.00000 -0.00000 0.00001 0.00000 -3.13540 D18 3.10395 0.00000 0.00003 0.00001 0.00005 3.10399 D19 -0.03812 -0.00000 0.00004 -0.00002 0.00002 -0.03809 D20 1.78246 -0.00000 0.00003 0.00000 0.00003 1.78249 D21 -0.33275 -0.00000 0.00003 0.00001 0.00004 -0.33271 D22 -2.41152 0.00000 0.00002 0.00003 0.00005 -2.41148 D23 -1.31051 0.00000 -0.00002 0.00003 0.00001 -1.31051 D24 2.85747 -0.00000 -0.00002 0.00004 0.00002 2.85748 D25 0.77869 0.00000 -0.00003 0.00005 0.00002 0.77871 D26 0.00943 0.00000 -0.00001 0.00007 0.00006 0.00949 D27 -3.08124 -0.00000 0.00004 0.00001 0.00004 -3.08119 D28 -0.00992 -0.00000 0.00002 -0.00002 -0.00000 -0.00993 D29 -3.14140 -0.00000 -0.00002 -0.00003 -0.00005 -3.14145 D30 1.14569 0.00000 -0.00001 0.00014 0.00013 1.14582 D31 -0.96717 0.00000 -0.00001 0.00016 0.00015 -0.96702 D32 -3.01059 -0.00000 -0.00005 0.00006 0.00002 -3.01057 D33 -3.04749 0.00000 -0.00001 0.00012 0.00011 -3.04738 D34 1.12284 0.00000 -0.00001 0.00014 0.00013 1.12296 D35 -0.92058 -0.00000 -0.00005 0.00004 -0.00000 -0.92058 D36 -0.95886 0.00000 -0.00002 0.00012 0.00010 -0.95876 D37 -3.07171 0.00000 -0.00003 0.00014 0.00012 -3.07160 D38 1.16805 -0.00000 -0.00006 0.00005 -0.00001 1.16804 D39 -0.04671 0.00000 0.00002 -0.00004 -0.00001 -0.04673 D40 -3.12755 -0.00000 0.00005 -0.00005 -0.00000 -3.12755 D41 1.99699 0.00000 0.00000 -0.00006 -0.00005 1.99694 D42 -1.08385 0.00000 0.00003 -0.00007 -0.00004 -1.08389 D43 -2.17933 -0.00000 0.00003 -0.00007 -0.00003 -2.17937 D44 1.02301 -0.00000 0.00006 -0.00008 -0.00002 1.02299 D45 0.09394 0.00000 0.00020 0.00020 0.00040 0.09434 D46 -3.03430 0.00000 0.00016 0.00012 0.00028 -3.03403 D47 -1.96202 0.00000 0.00025 0.00026 0.00051 -1.96150 D48 1.19292 0.00000 0.00021 0.00019 0.00039 1.19332 D49 2.22300 0.00000 0.00021 0.00024 0.00045 2.22345 D50 -0.90525 0.00000 0.00016 0.00017 0.00033 -0.90491 D51 -3.10608 -0.00000 0.00004 -0.00006 -0.00002 -3.10610 D52 -0.03198 0.00000 0.00006 0.00003 0.00009 -0.03189 D53 -0.02323 -0.00000 0.00001 -0.00004 -0.00003 -0.02326 D54 3.05088 0.00000 0.00004 0.00004 0.00008 3.05095 D55 0.06026 -0.00000 0.00001 -0.00010 -0.00009 0.06017 D56 -3.12393 0.00000 -0.00010 0.00013 0.00003 -3.12390 D57 -3.02151 -0.00000 0.00003 -0.00011 -0.00008 -3.02159 D58 0.07748 0.00000 -0.00008 0.00011 0.00004 0.07752 D59 3.14015 -0.00000 0.00002 -0.00000 0.00002 3.14017 D60 -0.06262 -0.00000 0.00004 -0.00003 0.00001 -0.06262 D61 0.06335 -0.00000 0.00000 -0.00008 -0.00008 0.06327 D62 -3.13942 -0.00000 0.00002 -0.00011 -0.00009 -3.13951 D63 -3.10829 0.00000 -0.00001 0.00001 0.00000 -3.10829 D64 0.09836 0.00000 -0.00004 -0.00002 -0.00006 0.09830 D65 0.09531 0.00000 -0.00003 0.00004 0.00001 0.09533 D66 -2.98122 0.00000 -0.00005 0.00001 -0.00005 -2.98127 D67 -0.04095 0.00000 -0.00003 0.00003 -0.00001 -0.04095 D68 3.03242 0.00000 -0.00001 0.00006 0.00005 3.03247 D69 3.05297 0.00000 -0.00002 0.00012 0.00010 3.05307 D70 -0.04502 -0.00000 0.00009 -0.00010 -0.00002 -0.04504 D71 0.08532 -0.00000 0.00004 -0.00021 -0.00017 0.08514 D72 -3.11399 -0.00000 -0.00002 -0.00013 -0.00015 -3.11413 D73 -3.06942 -0.00000 0.00008 -0.00013 -0.00005 -3.06947 D74 0.01447 -0.00000 0.00003 -0.00006 -0.00003 0.01444 D75 0.00593 -0.00000 -0.00001 -0.00004 -0.00006 0.00587 D76 3.13678 -0.00000 0.00003 -0.00003 -0.00001 3.13678 D77 -3.12765 -0.00000 -0.00010 0.00002 -0.00008 -3.12773 D78 0.00321 0.00000 -0.00006 0.00003 -0.00003 0.00318 D79 -3.08041 -0.00000 -0.00079 0.00007 -0.00073 -3.08114 D80 0.06133 -0.00000 -0.00078 0.00006 -0.00072 0.06062 D81 0.07248 -0.00000 -0.00084 0.00006 -0.00078 0.07170 D82 -3.06896 -0.00000 -0.00083 0.00005 -0.00077 -3.06973 D83 -3.13881 -0.00000 -0.00001 -0.00000 -0.00002 -3.13883 D84 0.00820 -0.00000 -0.00007 -0.00000 -0.00008 0.00813 D85 0.00263 -0.00000 -0.00002 -0.00000 -0.00002 0.00260 D86 -3.13354 -0.00000 -0.00009 0.00000 -0.00008 -3.13363 D87 3.13911 0.00000 0.00001 0.00000 0.00002 3.13913 D88 -0.00137 0.00000 0.00001 0.00000 0.00001 -0.00136 D89 -0.00233 0.00000 0.00002 0.00000 0.00002 -0.00231 D90 3.14037 0.00000 0.00002 0.00000 0.00002 3.14039 D91 -0.00098 0.00000 0.00001 -0.00000 0.00001 -0.00097 D92 -3.14076 -0.00000 -0.00001 0.00000 -0.00001 -3.14077 D93 3.13531 0.00000 0.00007 -0.00000 0.00007 3.13538 D94 -0.00447 0.00000 0.00005 -0.00000 0.00005 -0.00442 D95 -0.00100 -0.00000 0.00001 0.00000 0.00001 -0.00099 D96 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D97 3.13879 0.00000 0.00003 -0.00000 0.00003 3.13882 D98 -0.00208 0.00000 0.00002 -0.00000 0.00002 -0.00206 D99 0.00129 -0.00000 -0.00001 -0.00000 -0.00001 0.00128 D100 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D102 -0.00017 0.00000 0.00001 0.00000 0.00001 -0.00016 D103 0.00039 -0.00000 -0.00001 -0.00000 -0.00001 0.00038 D104 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D105 -3.14047 -0.00000 -0.00001 -0.00000 -0.00001 -3.14048 D106 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002008 0.000006 NO RMS Displacement 0.000487 0.000004 NO Predicted change in Energy=-1.052651D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196509 5.350084 7.723102 2 9 0 -0.350786 7.412634 1.491236 3 9 0 2.972865 10.154516 4.810966 4 8 0 2.745955 5.923564 5.047990 5 1 0 1.799251 5.737028 4.995945 6 7 0 5.143004 6.097510 1.607272 7 7 0 4.903888 8.155535 2.514505 8 7 0 4.750753 7.199836 3.456103 9 7 0 1.892173 7.720029 8.748256 10 7 0 -0.118229 9.163332 15.934336 11 6 0 5.137356 7.444087 1.427719 12 6 0 4.891473 5.982872 2.897109 13 6 0 4.430965 7.545073 4.816856 14 6 0 2.935886 7.315014 5.140303 15 6 0 2.025091 8.095445 4.133962 16 6 0 1.201790 7.392605 3.249019 17 6 0 0.434622 8.101420 2.336822 18 6 0 0.406545 9.498354 2.327634 19 6 0 1.253693 10.175646 3.179705 20 6 0 2.060517 9.487336 4.041449 21 6 0 2.585450 7.837343 6.475274 22 6 0 2.217118 7.116143 7.597387 23 6 0 1.753415 5.498226 9.344971 24 6 0 1.639298 6.840787 9.727257 25 6 0 1.264485 7.316727 11.067713 26 6 0 1.062884 6.429428 12.132896 27 6 0 0.707028 6.900252 13.386350 28 6 0 0.548133 8.276780 13.591989 29 6 0 0.749654 9.173256 12.533958 30 6 0 1.104803 8.692034 11.284986 31 6 0 0.180639 8.766246 14.884075 32 1 0 5.316404 7.915519 0.470856 33 1 0 4.803196 5.067023 3.463244 34 1 0 1.185137 6.309964 3.206728 35 1 0 -0.324789 9.999426 1.694367 36 1 0 2.603639 8.914723 6.603983 37 1 0 1.588374 4.616115 9.948638 38 1 0 1.186648 5.360578 11.995757 39 1 0 0.552950 6.209024 14.207599 40 1 0 0.626351 10.238464 12.696561 41 1 0 1.262404 9.377048 10.459536 42 1 0 4.687179 8.592865 4.959293 43 1 0 5.021283 6.926107 5.497290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.041234 0.000000 3 F 5.671493 5.439226 0.000000 4 O 2.790519 4.945465 4.243657 0.000000 5 H 2.782971 4.439966 4.574472 0.966309 0.000000 6 N 6.829630 5.650198 5.606466 4.196979 4.774278 7 N 6.506146 5.404681 3.605344 4.007108 4.652472 8 N 5.305942 5.470985 3.704952 2.860452 3.636245 9 N 2.600039 7.601954 4.753617 4.200976 4.245088 10 N 9.344690 14.550675 11.587349 11.713760 11.621733 11 C 7.257085 5.488600 4.845391 4.597515 5.175831 12 C 5.563583 5.612662 4.974587 3.038594 3.745315 13 C 4.272825 5.826013 2.989194 2.349888 3.197971 14 C 3.328434 4.911968 2.858777 1.407383 1.950081 15 C 4.521982 3.618704 2.365668 2.464175 2.521141 16 C 5.017846 2.345355 3.633805 2.789054 2.479848 17 C 6.299691 1.343989 4.096251 4.175614 3.810971 18 C 7.037271 2.371358 3.630907 5.064810 4.817374 19 C 6.694580 3.613795 2.370023 4.878271 4.826768 20 C 5.539848 4.077052 1.367357 3.766088 3.878677 21 C 2.809770 5.800215 2.879114 2.392792 2.686606 22 C 1.770648 6.630771 4.191302 2.863799 2.973899 23 C 1.687820 8.353069 6.612510 4.430586 4.355818 24 C 2.559164 8.492319 6.076934 4.895052 4.860987 25 C 3.990336 9.712219 7.079441 6.353954 6.296650 26 C 4.679356 10.780078 8.434155 7.299625 7.208171 27 C 6.057553 11.953043 9.447828 8.639409 8.540781 28 C 6.762140 12.164827 9.301160 9.130607 9.050283 29 C 6.313032 11.236212 8.096304 8.401514 8.350507 30 C 5.004744 9.983643 6.895030 7.018399 6.983291 31 C 8.186173 13.471556 10.544731 10.555106 10.467626 32 H 8.301220 5.780234 5.416810 5.614734 6.131281 33 H 5.002132 5.996184 5.572168 2.734469 3.438279 34 H 4.726719 2.553008 4.533226 2.444525 1.976535 35 H 8.019911 2.594886 4.540019 6.106464 5.794825 36 H 3.758302 6.093034 2.210955 3.374670 3.651105 37 H 2.421064 9.116387 7.680259 5.202478 5.082331 38 H 4.390389 10.812937 8.820070 7.142820 7.036645 39 H 6.744462 12.805128 10.474713 9.422802 9.307557 40 H 7.148213 11.597388 8.227744 9.033921 8.996561 41 H 4.957526 9.321572 5.952854 6.588802 6.587016 42 H 4.935352 6.229081 2.323710 3.301724 4.061684 43 H 3.926504 6.718951 3.884544 2.526673 3.470842 6 7 8 9 10 6 N 0.000000 7 N 2.261795 0.000000 8 N 2.187958 1.350340 0.000000 9 N 8.012124 6.936840 6.037297 0.000000 10 N 15.567421 14.364162 13.537672 7.600301 0.000000 11 C 1.358506 1.319762 2.079294 8.012342 15.524784 12 C 1.319124 2.206129 1.346580 6.800694 14.324165 13 C 3.592196 2.428403 1.439827 4.683159 12.120737 14 C 4.340046 3.387378 2.478616 3.777658 11.369038 15 C 4.483000 3.303593 2.948023 4.631449 12.040889 16 C 4.461588 3.850598 3.560222 5.552067 12.876148 17 C 5.168825 4.473124 4.549135 6.586077 13.650117 18 C 5.875263 4.697253 5.042695 6.825974 13.620938 19 C 5.850682 4.224602 4.600137 6.119352 12.868082 20 C 5.188242 3.491419 3.579476 5.030482 12.095150 21 C 5.767629 4.600444 3.769660 2.379253 9.926831 22 C 6.743879 5.842496 4.855568 1.339689 8.896602 23 C 8.468792 7.977596 6.823362 2.304719 7.768898 24 C 8.874829 8.025579 7.009810 1.339946 6.856452 25 C 10.297055 9.333071 8.372833 2.436498 5.385709 26 C 11.293640 10.499819 9.459420 3.716067 4.829100 27 C 12.612254 11.721193 10.726195 4.856801 3.506396 28 C 13.019044 11.903695 11.025334 5.057486 2.591640 29 C 12.171861 10.894166 10.114871 4.212927 3.509400 30 C 10.802628 9.572994 8.764188 2.828381 4.830568 31 C 14.422923 13.254747 12.407180 6.455400 1.161915 32 H 2.150968 2.098637 3.121516 8.959850 16.438110 33 H 2.149885 3.232515 2.133470 6.591195 14.018855 34 H 4.274120 4.208850 3.683433 5.761660 13.108489 35 H 6.717834 5.604608 6.058263 7.737437 14.265988 36 H 6.273132 4.753035 4.178526 2.555658 9.722441 37 H 9.187400 8.876174 7.670024 3.341780 7.708323 38 H 11.140756 10.560483 9.434586 4.075664 5.628147 39 H 13.410789 12.627273 11.584382 5.820745 3.487124 40 H 12.669648 11.238780 10.565510 4.851178 3.491918 41 H 10.206714 8.824739 8.121385 2.463899 5.650244 42 H 4.203643 2.493032 2.050402 4.788543 11.994538 43 H 3.979149 3.228356 2.077151 4.581531 11.847012 11 12 13 14 15 11 C 0.000000 12 C 2.086795 0.000000 13 C 3.463443 2.517532 0.000000 14 C 4.318150 3.260498 1.546870 0.000000 15 C 4.175430 3.769472 2.560759 1.565677 0.000000 16 C 4.336873 3.965469 3.592900 2.567112 1.398189 17 C 4.834694 4.966456 4.736122 3.838523 2.399862 18 C 5.235499 5.726910 5.119325 4.367568 2.801904 19 C 5.060999 5.558116 4.437931 3.854469 2.415138 20 C 4.524753 4.648127 3.161117 2.587032 1.395411 21 C 5.669628 4.643282 2.498338 1.475730 2.421231 22 C 6.833751 5.525314 3.580008 2.567769 3.604334 23 C 8.827248 7.187295 5.644703 4.730558 5.828719 24 C 9.026778 7.613382 5.692229 4.790217 5.745255 25 C 10.389651 9.038417 7.010845 6.158553 7.018677 26 C 11.499203 10.007860 8.130994 7.293062 8.227053 27 C 12.764498 11.330284 9.365881 8.552024 9.421914 28 C 13.027810 11.768903 9.623655 8.835007 9.574370 29 C 12.066089 10.963671 8.703832 7.930876 8.564365 30 C 10.723086 9.593482 7.363122 6.557909 7.234638 31 C 14.401065 13.176740 10.995701 10.229298 10.927804 32 H 1.081615 3.130877 4.450724 5.275529 4.927825 33 H 3.147294 1.080316 2.848079 3.369397 4.164021 34 H 4.480083 3.733601 3.827977 2.795346 2.180190 35 H 6.036216 6.692435 6.196046 5.450921 3.885705 36 H 5.947790 5.250795 2.899807 2.193584 2.665884 37 H 9.653951 7.905856 6.557005 5.676260 6.790208 38 H 11.473123 9.843698 8.175221 7.340089 8.366021 39 H 13.633323 12.116151 10.247442 9.440204 10.353934 40 H 12.455702 11.503503 9.155282 8.424817 8.936839 41 H 10.016253 9.048805 6.725752 5.945314 6.499006 42 H 3.740905 3.332627 1.088026 2.175476 2.831133 43 H 4.104045 2.769022 1.092971 2.151179 3.493306 16 17 18 19 20 16 C 0.000000 17 C 1.386747 0.000000 18 C 2.432189 1.397246 0.000000 19 C 2.784388 2.384060 1.379279 0.000000 20 C 2.398594 2.733139 2.381787 1.366506 0.000000 21 C 3.538507 4.671465 4.970865 4.254645 2.986893 22 C 4.473883 5.641065 6.059984 5.459364 4.276889 23 C 6.407307 7.591441 8.188901 7.754900 6.643391 24 C 6.516402 7.593351 7.958440 7.358017 6.285703 25 C 7.819314 8.805275 9.049007 8.390125 7.396864 26 C 8.937017 9.957577 10.295254 9.707223 8.707329 27 C 10.161332 11.117962 11.363785 10.733249 9.790409 28 C 10.401253 11.257106 11.331283 10.607505 9.745028 29 C 9.464948 10.258151 10.217263 9.421299 8.598821 30 C 8.140926 8.992642 9.020635 8.241289 7.349471 31 C 11.760279 12.567421 12.579794 11.837657 11.027985 32 H 4.992161 5.229548 5.482674 5.380674 5.081391 33 H 4.292359 5.436987 6.344828 6.227149 5.234097 34 H 1.083595 2.128221 3.397771 3.866384 3.399815 35 H 3.397485 2.142867 1.089472 2.174601 3.385368 36 H 3.941802 4.855384 4.843037 3.890752 2.681314 37 H 7.262455 8.450932 9.127578 8.765777 7.671154 38 H 8.979688 10.068406 10.545253 10.045504 9.003599 39 H 11.041392 12.021253 12.327802 11.740510 10.787525 40 H 9.883627 10.579598 10.397630 9.537716 8.805225 41 H 7.478853 8.263833 8.177716 7.323508 6.468461 42 H 4.063693 5.020270 5.105817 4.178631 2.922647 43 H 4.456554 5.692748 6.161086 5.488664 4.176781 21 22 23 24 25 21 C 0.000000 22 C 1.383813 0.000000 23 C 3.794590 2.426257 0.000000 24 C 3.530401 2.223970 1.400584 0.000000 25 C 4.806921 3.604290 2.552222 1.470994 0.000000 26 C 6.025705 4.730187 3.019353 2.507701 1.400913 27 C 7.222851 5.986574 4.403788 3.776456 2.420803 28 C 7.415619 6.329916 5.216343 4.264841 2.794071 29 C 6.470121 5.545709 4.968201 3.756254 2.421079 30 C 5.104522 4.161617 3.792725 2.477764 1.401490 31 C 8.795108 7.743765 6.620820 5.694545 4.223795 32 H 6.596760 7.812299 9.863473 10.017840 11.360896 33 H 4.654610 5.289408 6.639413 7.238395 8.683985 34 H 3.870033 4.581790 6.217707 6.557846 7.925589 35 H 6.000097 7.044165 9.116549 8.852229 9.878374 36 H 1.085193 2.090727 4.461877 3.871177 4.926643 37 H 4.840944 3.489103 1.081561 2.236240 2.941180 38 H 6.210214 4.846600 2.714193 2.746271 2.166528 39 H 8.159126 6.876570 5.058805 4.653250 3.404728 40 H 6.950386 6.187164 5.913821 4.624611 3.405423 41 H 4.471631 3.770287 4.065539 2.666627 2.148210 42 H 2.699310 3.904030 6.117019 5.923921 7.117314 43 H 2.778504 3.508542 5.246185 5.416432 6.730210 26 27 28 29 30 26 C 0.000000 27 C 1.385444 0.000000 28 C 2.409696 1.400844 0.000000 29 C 2.790620 2.427949 1.401324 0.000000 30 C 2.416629 2.790061 2.409270 1.384788 0.000000 31 C 3.715920 2.449939 1.429725 2.452037 3.716589 32 H 12.502162 13.750894 13.965351 12.959766 11.631249 33 H 9.539861 10.890700 11.445505 10.750358 9.380749 34 H 8.927804 10.207925 10.589041 9.766540 8.422527 35 H 11.119056 12.139686 12.053336 10.923997 9.784322 36 H 6.254558 7.325007 7.311929 6.218417 4.920151 37 H 2.887078 4.220416 5.268451 5.306115 4.316570 38 H 1.084695 2.129408 3.385246 3.875195 3.407417 39 H 2.147790 1.084429 2.157455 3.409756 3.874474 40 H 3.875182 3.409689 2.157803 1.084579 2.147768 41 H 3.395351 3.874171 3.396033 2.146549 1.084182 42 H 8.323254 9.472160 9.578886 8.556664 7.270326 43 H 7.742537 8.991703 9.346526 8.532947 7.207964 31 32 33 34 35 31 C 0.000000 32 H 15.324513 0.000000 33 H 12.864201 4.163135 0.000000 34 H 11.975090 5.208662 3.834195 0.000000 35 H 13.256869 6.136995 7.331695 4.263712 0.000000 36 H 8.628610 6.780320 5.432042 4.509795 5.818642 37 H 6.600291 10.705729 7.252499 6.963123 10.038587 38 H 4.577445 12.506237 9.271968 8.840157 11.398333 39 H 2.671257 14.639013 11.610767 11.019484 13.104142 40 H 2.674193 13.298891 11.377345 10.286024 11.045816 41 H 4.595633 10.878635 8.947716 7.875037 8.929430 42 H 10.901388 4.582661 3.831864 4.532926 6.144753 43 H 10.720526 5.131380 2.764254 4.510246 7.244860 36 37 38 39 40 36 H 0.000000 37 H 5.540353 0.000000 38 H 6.611433 2.215018 0.000000 39 H 8.327131 4.663497 2.452280 0.000000 40 H 6.540754 6.331459 4.959720 4.304069 0.000000 41 H 4.108278 4.799350 4.300901 4.958596 2.480097 42 H 2.673899 7.093004 8.497837 10.407003 8.891773 43 H 3.320296 6.077453 7.706192 9.815788 9.061823 41 42 43 41 H 0.000000 42 H 6.526615 0.000000 43 H 6.690304 1.783016 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169152 0.0584950 0.0554097 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5070799844 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000415 -0.000210 0.000070 Rot= 1.000000 0.000003 -0.000002 -0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37023507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2660. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3273 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2660. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2479 1734. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570877 A.U. after 7 cycles NFock= 7 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 -0.000000837 0.000007627 0.000009263 2 9 -0.000003647 -0.000005937 -0.000005748 3 9 -0.000010030 -0.000010034 -0.000008174 4 8 0.000006214 0.000003392 -0.000000211 5 1 -0.000005064 0.000001440 -0.000002003 6 7 -0.000000509 0.000003451 -0.000010857 7 7 0.000000622 -0.000004469 -0.000002981 8 7 0.000004990 -0.000003979 -0.000005616 9 7 0.000002369 0.000001321 0.000003886 10 7 0.000003353 0.000000042 -0.000001302 11 6 -0.000001183 0.000004737 -0.000003732 12 6 -0.000003165 0.000006036 0.000014728 13 6 -0.000005591 -0.000001524 0.000004868 14 6 -0.000025902 0.000007479 0.000003531 15 6 0.000010590 -0.000010647 -0.000001886 16 6 0.000004422 0.000004354 -0.000000632 17 6 -0.000001120 0.000013385 0.000006529 18 6 -0.000001076 -0.000009525 -0.000003524 19 6 -0.000008718 -0.000006075 -0.000001164 20 6 0.000015624 0.000008213 0.000015090 21 6 0.000007321 -0.000006947 -0.000007538 22 6 0.000004160 -0.000006659 -0.000003463 23 6 0.000002989 -0.000003042 -0.000011142 24 6 -0.000003174 0.000004768 0.000012566 25 6 0.000001806 0.000005789 -0.000002763 26 6 0.000002705 0.000000770 -0.000006158 27 6 0.000000184 0.000008567 0.000004856 28 6 0.000004584 -0.000005340 -0.000006681 29 6 -0.000001247 0.000000762 0.000007713 30 6 0.000003970 -0.000010941 -0.000006067 31 6 -0.000002984 0.000002716 0.000007491 32 1 -0.000000880 -0.000000247 -0.000003339 33 1 -0.000000301 -0.000000642 0.000001991 34 1 -0.000003358 -0.000001840 0.000001305 35 1 -0.000002819 -0.000001061 0.000000600 36 1 -0.000004076 0.000002566 0.000001476 37 1 0.000001484 -0.000002104 0.000000747 38 1 0.000001523 -0.000001126 -0.000000268 39 1 0.000002015 0.000000277 0.000001245 40 1 0.000000525 -0.000000081 0.000000468 41 1 0.000000326 0.000001345 -0.000001068 42 1 0.000000723 0.000003068 -0.000002365 43 1 0.000003183 0.000000114 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025902 RMS 0.000005878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015089 RMS 0.000003196 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.40D-08 DEPred=-1.05D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.97D-03 DXMaxT set to 1.23D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00265 0.00310 0.00789 0.01080 Eigenvalues --- 0.01212 0.01510 0.01541 0.01731 0.01795 Eigenvalues --- 0.01804 0.01869 0.02030 0.02048 0.02073 Eigenvalues --- 0.02075 0.02104 0.02137 0.02142 0.02179 Eigenvalues --- 0.02181 0.02193 0.02206 0.02209 0.02215 Eigenvalues --- 0.02279 0.02310 0.02348 0.02434 0.02490 Eigenvalues --- 0.02531 0.02562 0.02667 0.03945 0.04542 Eigenvalues --- 0.05522 0.06050 0.06408 0.06975 0.07483 Eigenvalues --- 0.08202 0.08379 0.09498 0.12608 0.13217 Eigenvalues --- 0.15698 0.15880 0.15895 0.15982 0.15996 Eigenvalues --- 0.16003 0.16004 0.16012 0.16096 0.16105 Eigenvalues --- 0.16433 0.17685 0.19439 0.22034 0.22272 Eigenvalues --- 0.22459 0.22992 0.23574 0.23654 0.23831 Eigenvalues --- 0.23953 0.24086 0.24599 0.24889 0.24980 Eigenvalues --- 0.25018 0.25074 0.25423 0.25869 0.26364 Eigenvalues --- 0.27819 0.28734 0.31443 0.32672 0.34326 Eigenvalues --- 0.34575 0.34706 0.34954 0.35178 0.35325 Eigenvalues --- 0.35370 0.35409 0.35453 0.35536 0.35744 Eigenvalues --- 0.35827 0.35866 0.36620 0.36792 0.39121 Eigenvalues --- 0.40325 0.41130 0.41718 0.42350 0.42478 Eigenvalues --- 0.43379 0.44575 0.44717 0.45554 0.46358 Eigenvalues --- 0.46678 0.46816 0.46951 0.48047 0.49180 Eigenvalues --- 0.49468 0.50995 0.51700 0.52350 0.54015 Eigenvalues --- 0.54182 0.54983 0.55687 0.57132 0.59966 Eigenvalues --- 0.63268 0.69938 1.27299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.69316440D-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: 1.83801 -0.83801 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00051637 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34604 -0.00001 0.00003 -0.00001 0.00001 3.34605 R2 3.18952 -0.00001 -0.00002 -0.00001 -0.00003 3.18949 R3 2.53977 0.00001 0.00000 0.00001 0.00001 2.53978 R4 2.58393 -0.00002 0.00003 -0.00002 0.00000 2.58393 R5 1.82606 0.00000 -0.00001 0.00001 -0.00001 1.82605 R6 2.65957 -0.00001 0.00006 -0.00001 0.00005 2.65962 R7 2.56721 -0.00000 0.00001 -0.00000 0.00001 2.56722 R8 2.49278 0.00001 -0.00000 0.00001 0.00001 2.49279 R9 2.55177 0.00000 0.00000 0.00000 0.00001 2.55178 R10 2.49399 0.00000 -0.00001 0.00000 -0.00001 2.49398 R11 2.54467 -0.00001 0.00000 -0.00001 -0.00001 2.54466 R12 2.72088 0.00001 0.00000 0.00001 0.00001 2.72089 R13 2.53164 0.00001 -0.00001 0.00001 0.00000 2.53165 R14 2.53213 0.00000 -0.00000 0.00000 0.00000 2.53214 R15 2.19570 -0.00000 0.00000 -0.00000 0.00000 2.19570 R16 2.04396 0.00000 -0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92316 0.00001 0.00001 0.00001 0.00002 2.92318 R19 2.05607 0.00000 -0.00000 0.00000 0.00000 2.05607 R20 2.06541 0.00000 -0.00001 0.00000 -0.00000 2.06541 R21 2.95870 -0.00001 -0.00008 -0.00002 -0.00009 2.95861 R22 2.78873 -0.00000 0.00001 -0.00000 0.00001 2.78873 R23 2.64219 -0.00000 -0.00001 -0.00000 -0.00001 2.64218 R24 2.63695 -0.00000 0.00001 -0.00000 0.00001 2.63695 R25 2.62057 0.00000 0.00000 0.00000 0.00000 2.62058 R26 2.04770 0.00000 -0.00000 0.00000 -0.00000 2.04770 R27 2.64041 -0.00001 0.00000 -0.00001 -0.00001 2.64041 R28 2.60646 0.00000 0.00001 -0.00000 0.00001 2.60647 R29 2.05880 0.00000 -0.00000 0.00000 -0.00000 2.05880 R30 2.58232 0.00001 -0.00001 0.00001 -0.00001 2.58231 R31 2.61503 0.00000 -0.00001 0.00000 -0.00001 2.61502 R32 2.05072 0.00000 -0.00000 0.00000 0.00000 2.05072 R33 2.64672 0.00001 0.00001 0.00000 0.00001 2.64673 R34 2.04385 0.00000 -0.00000 0.00000 0.00000 2.04386 R35 2.77978 -0.00001 0.00000 -0.00001 -0.00000 2.77977 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64843 -0.00001 0.00000 -0.00001 -0.00000 2.64843 R38 2.61811 0.00001 0.00000 0.00000 0.00001 2.61812 R39 2.04978 0.00000 -0.00001 0.00000 -0.00001 2.04977 R40 2.64721 -0.00001 -0.00000 -0.00001 -0.00001 2.64721 R41 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 R42 2.64812 -0.00000 0.00000 -0.00000 0.00000 2.64812 R43 2.70179 0.00001 -0.00001 0.00001 0.00000 2.70179 R44 2.61687 0.00001 -0.00000 0.00001 0.00000 2.61687 R45 2.04956 -0.00000 -0.00000 -0.00000 -0.00000 2.04955 R46 2.04881 0.00000 -0.00000 0.00000 -0.00000 2.04881 A1 1.55453 0.00000 -0.00001 0.00001 0.00000 1.55454 A2 1.90350 -0.00000 -0.00001 -0.00002 -0.00003 1.90348 A3 1.78706 0.00000 -0.00000 0.00000 -0.00000 1.78706 A4 1.78518 0.00000 0.00000 0.00001 0.00001 1.78519 A5 1.91591 -0.00000 -0.00001 -0.00000 -0.00001 1.91590 A6 2.11122 0.00001 -0.00001 0.00001 0.00001 2.11122 A7 2.25522 -0.00000 0.00001 -0.00001 0.00000 2.25523 A8 1.95805 0.00000 0.00001 0.00001 0.00002 1.95806 A9 2.01113 -0.00000 0.00000 -0.00001 -0.00001 2.01112 A10 2.15109 0.00000 -0.00000 -0.00000 -0.00001 2.15108 A11 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A12 1.92548 -0.00000 0.00001 -0.00000 0.00001 1.92548 A13 2.21638 0.00000 0.00002 0.00000 0.00002 2.21640 A14 2.14132 -0.00000 -0.00002 -0.00000 -0.00002 2.14130 A15 1.95694 0.00000 -0.00000 0.00001 0.00001 1.95695 A16 1.87793 -0.00000 -0.00001 -0.00000 -0.00002 1.87792 A17 1.90987 -0.00000 0.00002 -0.00001 0.00001 1.90988 A18 1.92139 0.00000 0.00000 0.00001 0.00001 1.92139 A19 1.88349 0.00000 -0.00000 0.00000 0.00000 1.88349 A20 1.91419 0.00000 -0.00001 -0.00000 -0.00001 1.91418 A21 1.83772 0.00000 -0.00003 0.00000 -0.00003 1.83769 A22 1.95213 -0.00000 0.00000 -0.00001 -0.00001 1.95211 A23 1.95760 0.00000 -0.00004 0.00001 -0.00003 1.95757 A24 1.93234 -0.00000 0.00001 -0.00002 -0.00001 1.93232 A25 1.94553 -0.00001 -0.00004 -0.00003 -0.00007 1.94547 A26 1.84095 0.00001 0.00010 0.00004 0.00015 1.84109 A27 2.09299 0.00000 0.00002 0.00000 0.00003 2.09302 A28 2.12357 -0.00000 -0.00001 -0.00000 -0.00001 2.12356 A29 2.06508 -0.00000 -0.00002 0.00000 -0.00002 2.06506 A30 2.07733 0.00000 0.00001 0.00001 0.00002 2.07735 A31 2.13647 -0.00000 -0.00005 0.00001 -0.00004 2.13643 A32 2.06748 -0.00000 0.00004 -0.00001 0.00003 2.06750 A33 2.06598 -0.00000 -0.00000 -0.00000 -0.00000 2.06598 A34 2.09036 0.00000 0.00001 0.00001 0.00001 2.09037 A35 2.12523 -0.00000 -0.00000 -0.00000 -0.00001 2.12523 A36 2.06523 -0.00000 0.00000 -0.00001 -0.00001 2.06522 A37 2.06818 0.00000 -0.00001 0.00001 -0.00001 2.06818 A38 2.14782 0.00000 0.00001 0.00000 0.00001 2.14783 A39 2.10003 0.00000 -0.00002 0.00002 0.00000 2.10003 A40 2.05594 -0.00000 -0.00002 0.00000 -0.00002 2.05592 A41 2.09795 0.00001 -0.00000 0.00001 0.00001 2.09796 A42 2.12851 -0.00001 0.00003 -0.00002 0.00001 2.12852 A43 2.22974 0.00001 -0.00001 0.00002 0.00001 2.22975 A44 2.04284 -0.00000 0.00000 -0.00000 0.00000 2.04284 A45 2.01053 -0.00001 0.00001 -0.00002 -0.00001 2.01052 A46 1.96685 -0.00000 -0.00000 -0.00001 -0.00001 1.96684 A47 2.19012 0.00000 -0.00001 0.00002 0.00001 2.19013 A48 2.12496 -0.00000 0.00001 -0.00001 0.00001 2.12497 A49 1.94745 0.00000 0.00002 -0.00000 0.00001 1.94746 A50 2.09996 -0.00000 -0.00002 -0.00000 -0.00002 2.09994 A51 2.23575 0.00000 0.00000 0.00000 0.00001 2.23576 A52 1.99785 -0.00000 -0.00001 -0.00001 -0.00002 1.99783 A53 2.09621 -0.00000 0.00000 -0.00000 0.00000 2.09621 A54 2.18907 0.00000 0.00001 0.00001 0.00002 2.18909 A55 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A56 2.08037 -0.00000 -0.00000 0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 -0.00000 -0.00000 0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00001 -0.00000 0.00001 2.10782 A60 2.06982 0.00000 -0.00001 0.00000 -0.00001 2.06980 A61 2.08965 0.00000 -0.00000 0.00000 -0.00000 2.08965 A62 2.10023 0.00000 -0.00000 0.00000 -0.00000 2.10022 A63 2.09331 -0.00000 0.00001 -0.00000 0.00001 2.09332 A64 2.09611 -0.00000 0.00001 -0.00000 0.00000 2.09611 A65 2.09235 0.00000 -0.00000 0.00000 -0.00000 2.09235 A66 2.09473 0.00000 -0.00000 -0.00000 -0.00000 2.09473 A67 2.08926 0.00000 -0.00001 0.00000 -0.00001 2.08925 A68 2.09297 -0.00000 0.00001 -0.00000 0.00000 2.09297 A69 2.10096 0.00000 -0.00000 0.00000 0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09949 -0.00000 -0.00000 -0.00000 -0.00001 2.09948 A73 3.14097 0.00000 -0.00001 0.00001 0.00000 3.14097 A74 3.14137 0.00000 0.00001 -0.00000 0.00001 3.14138 D1 -0.00521 0.00000 -0.00007 0.00015 0.00008 -0.00513 D2 3.08322 0.00000 -0.00005 0.00012 0.00007 3.08329 D3 -0.00032 -0.00000 0.00006 -0.00014 -0.00008 -0.00040 D4 3.13399 -0.00000 0.00008 -0.00004 0.00004 3.13402 D5 -2.86975 0.00000 -0.00029 0.00016 -0.00014 -2.86989 D6 -0.76990 -0.00000 -0.00030 0.00012 -0.00018 -0.77008 D7 1.29448 0.00001 -0.00020 0.00018 -0.00002 1.29446 D8 0.00259 -0.00000 0.00001 -0.00000 0.00000 0.00260 D9 3.13698 -0.00000 0.00001 -0.00002 -0.00000 3.13697 D10 -0.00543 0.00000 -0.00002 0.00003 0.00001 -0.00542 D11 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D12 -0.00462 0.00000 -0.00001 0.00004 0.00002 -0.00460 D13 -3.10621 0.00000 -0.00003 0.00005 0.00002 -3.10619 D14 0.00124 -0.00000 0.00001 -0.00002 -0.00002 0.00122 D15 -3.13328 -0.00000 0.00000 -0.00001 -0.00001 -3.13330 D16 0.00668 -0.00000 0.00002 -0.00005 -0.00003 0.00665 D17 -3.13540 -0.00000 0.00000 -0.00001 -0.00001 -3.13542 D18 3.10399 -0.00000 0.00004 -0.00006 -0.00002 3.10397 D19 -0.03809 -0.00000 0.00002 -0.00003 -0.00001 -0.03810 D20 1.78249 0.00000 0.00003 0.00003 0.00005 1.78254 D21 -0.33271 -0.00000 0.00003 0.00002 0.00005 -0.33266 D22 -2.41148 0.00000 0.00004 0.00003 0.00007 -2.41141 D23 -1.31051 0.00000 0.00001 0.00004 0.00005 -1.31046 D24 2.85748 -0.00000 0.00001 0.00003 0.00005 2.85753 D25 0.77871 0.00000 0.00002 0.00005 0.00006 0.77878 D26 0.00949 -0.00000 0.00005 -0.00011 -0.00006 0.00943 D27 -3.08119 -0.00000 0.00004 -0.00008 -0.00005 -3.08124 D28 -0.00993 0.00000 -0.00000 0.00000 -0.00000 -0.00993 D29 -3.14145 0.00000 -0.00005 0.00003 -0.00002 -3.14147 D30 1.14582 -0.00000 0.00011 -0.00022 -0.00011 1.14571 D31 -0.96702 0.00000 0.00012 -0.00019 -0.00007 -0.96709 D32 -3.01057 -0.00000 0.00002 -0.00022 -0.00020 -3.01077 D33 -3.04738 -0.00000 0.00010 -0.00021 -0.00012 -3.04750 D34 1.12296 0.00000 0.00011 -0.00018 -0.00008 1.12289 D35 -0.92058 -0.00000 -0.00000 -0.00021 -0.00021 -0.92079 D36 -0.95876 -0.00000 0.00009 -0.00021 -0.00013 -0.95888 D37 -3.07160 0.00000 0.00010 -0.00018 -0.00009 -3.07168 D38 1.16804 -0.00000 -0.00001 -0.00021 -0.00022 1.16782 D39 -0.04673 0.00000 -0.00001 -0.00008 -0.00009 -0.04681 D40 -3.12755 -0.00000 -0.00000 -0.00011 -0.00011 -3.12766 D41 1.99694 0.00000 -0.00004 -0.00010 -0.00014 1.99680 D42 -1.08389 0.00000 -0.00003 -0.00013 -0.00016 -1.08405 D43 -2.17937 -0.00000 -0.00003 -0.00011 -0.00014 -2.17951 D44 1.02299 -0.00000 -0.00002 -0.00015 -0.00016 1.02283 D45 0.09434 0.00000 0.00033 0.00007 0.00040 0.09474 D46 -3.03403 0.00000 0.00023 0.00004 0.00027 -3.03375 D47 -1.96150 0.00000 0.00043 0.00007 0.00050 -1.96100 D48 1.19332 -0.00000 0.00033 0.00005 0.00037 1.19369 D49 2.22345 0.00000 0.00038 0.00009 0.00047 2.22392 D50 -0.90491 0.00000 0.00028 0.00006 0.00034 -0.90458 D51 -3.10610 -0.00000 -0.00002 -0.00002 -0.00004 -3.10614 D52 -0.03189 0.00000 0.00007 -0.00000 0.00007 -0.03182 D53 -0.02326 -0.00000 -0.00003 0.00001 -0.00002 -0.02327 D54 3.05095 0.00000 0.00006 0.00003 0.00009 3.05104 D55 0.06017 0.00000 -0.00007 0.00012 0.00004 0.06022 D56 -3.12390 0.00000 0.00002 0.00002 0.00005 -3.12385 D57 -3.02159 -0.00000 -0.00007 0.00009 0.00002 -3.02157 D58 0.07752 0.00000 0.00003 -0.00001 0.00002 0.07754 D59 3.14017 -0.00000 0.00002 -0.00002 -0.00000 3.14016 D60 -0.06262 -0.00000 0.00001 0.00001 0.00001 -0.06260 D61 0.06327 -0.00000 -0.00007 -0.00004 -0.00011 0.06317 D62 -3.13951 -0.00000 -0.00008 -0.00001 -0.00009 -3.13960 D63 -3.10829 0.00000 0.00000 -0.00000 -0.00000 -3.10829 D64 0.09830 0.00000 -0.00005 0.00004 -0.00001 0.09829 D65 0.09533 -0.00000 0.00001 -0.00003 -0.00002 0.09531 D66 -2.98127 0.00000 -0.00004 0.00001 -0.00003 -2.98130 D67 -0.04095 0.00000 -0.00001 0.00003 0.00002 -0.04093 D68 3.03247 0.00000 0.00005 -0.00001 0.00004 3.03251 D69 3.05307 -0.00000 0.00008 -0.00011 -0.00003 3.05304 D70 -0.04504 -0.00000 -0.00002 -0.00001 -0.00003 -0.04507 D71 0.08514 -0.00000 -0.00014 -0.00002 -0.00017 0.08498 D72 -3.11413 -0.00000 -0.00013 -0.00006 -0.00018 -3.11432 D73 -3.06947 -0.00000 -0.00004 0.00001 -0.00004 -3.06951 D74 0.01444 -0.00000 -0.00003 -0.00003 -0.00005 0.01438 D75 0.00587 0.00000 -0.00005 0.00011 0.00007 0.00594 D76 3.13678 0.00000 -0.00000 0.00009 0.00008 3.13686 D77 -3.12773 -0.00000 -0.00007 0.00000 -0.00006 -3.12779 D78 0.00318 -0.00000 -0.00002 -0.00002 -0.00005 0.00313 D79 -3.08114 -0.00000 -0.00061 -0.00008 -0.00068 -3.08182 D80 0.06062 -0.00000 -0.00060 -0.00007 -0.00068 0.05994 D81 0.07170 -0.00000 -0.00065 -0.00005 -0.00070 0.07100 D82 -3.06973 -0.00000 -0.00065 -0.00005 -0.00069 -3.07043 D83 -3.13883 -0.00000 -0.00001 -0.00000 -0.00002 -3.13884 D84 0.00813 -0.00000 -0.00006 -0.00001 -0.00007 0.00806 D85 0.00260 -0.00000 -0.00002 -0.00000 -0.00002 0.00258 D86 -3.13363 -0.00000 -0.00007 -0.00001 -0.00008 -3.13371 D87 3.13913 0.00000 0.00001 0.00000 0.00001 3.13914 D88 -0.00136 0.00000 0.00001 0.00000 0.00001 -0.00134 D89 -0.00231 0.00000 0.00002 0.00000 0.00002 -0.00229 D90 3.14039 0.00000 0.00002 0.00000 0.00002 3.14041 D91 -0.00097 0.00000 0.00001 0.00000 0.00001 -0.00096 D92 -3.14077 0.00000 -0.00001 0.00000 -0.00001 -3.14078 D93 3.13538 0.00000 0.00006 0.00001 0.00006 3.13544 D94 -0.00442 0.00000 0.00004 0.00001 0.00004 -0.00438 D95 -0.00099 -0.00000 0.00001 -0.00000 0.00001 -0.00098 D96 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D97 3.13882 0.00000 0.00003 0.00000 0.00003 3.13884 D98 -0.00206 -0.00000 0.00002 0.00000 0.00002 -0.00204 D99 0.00128 -0.00000 -0.00001 -0.00000 -0.00001 0.00127 D100 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00016 0.00000 0.00001 -0.00000 0.00001 -0.00015 D103 0.00038 0.00000 -0.00001 0.00000 -0.00000 0.00038 D104 3.14085 -0.00000 -0.00000 0.00000 -0.00000 3.14085 D105 -3.14048 -0.00000 -0.00001 -0.00000 -0.00001 -3.14049 D106 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002125 0.000006 NO RMS Displacement 0.000516 0.000004 NO Predicted change in Energy=-7.464185D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196785 5.350152 7.723176 2 9 0 -0.350257 7.412479 1.490258 3 9 0 2.972156 10.154659 4.810984 4 8 0 2.745567 5.923708 5.047901 5 1 0 1.798879 5.737126 4.995794 6 7 0 5.143341 6.097356 1.607810 7 7 0 4.904011 8.155488 2.514737 8 7 0 4.750658 7.199905 3.456423 9 7 0 1.891882 7.720050 8.748261 10 7 0 -0.117731 9.163179 15.934590 11 6 0 5.137721 7.443916 1.428087 12 6 0 4.891529 5.982878 2.897611 13 6 0 4.430540 7.545305 4.817062 14 6 0 2.935392 7.315199 5.140220 15 6 0 2.024816 8.095503 4.133659 16 6 0 1.201850 7.392607 3.248459 17 6 0 0.434822 8.101351 2.336086 18 6 0 0.406562 9.498278 2.326945 19 6 0 1.253392 10.175644 3.179285 20 6 0 2.060084 9.487404 4.041202 21 6 0 2.584791 7.837477 6.475172 22 6 0 2.216837 7.116218 7.597366 23 6 0 1.753763 5.498236 9.345055 24 6 0 1.639351 6.840783 9.727331 25 6 0 1.264609 7.316682 11.067819 26 6 0 1.062577 6.429319 12.132867 27 6 0 0.706816 6.900118 13.386362 28 6 0 0.548443 8.276678 13.592170 29 6 0 0.750377 9.173217 12.534270 30 6 0 1.105430 8.692019 11.285260 31 6 0 0.181048 8.766115 14.884295 32 1 0 5.316976 7.915225 0.471203 33 1 0 4.803133 5.067111 3.463859 34 1 0 1.185310 6.309964 3.206202 35 1 0 -0.324656 9.999272 1.693484 36 1 0 2.602625 8.914869 6.603831 37 1 0 1.589077 4.616090 9.948772 38 1 0 1.185872 5.360436 11.995592 39 1 0 0.552395 6.208838 14.207502 40 1 0 0.627475 10.238450 12.697002 41 1 0 1.263344 9.377084 10.459912 42 1 0 4.686666 8.593133 4.959402 43 1 0 5.020748 6.926480 5.497718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042008 0.000000 3 F 5.671451 5.439228 0.000000 4 O 2.790560 4.945441 4.243633 0.000000 5 H 2.783287 4.440088 4.574422 0.966305 0.000000 6 N 6.829217 5.650044 5.606789 4.196867 4.774267 7 N 6.505906 5.404531 3.605759 4.007073 4.652522 8 N 5.305567 5.470862 3.705197 2.860397 3.636260 9 N 2.600035 7.602657 4.753574 4.200987 4.245191 10 N 9.344703 14.551898 11.587279 11.713781 11.621897 11 C 7.256797 5.488420 4.845802 4.597443 5.175860 12 C 5.563099 5.612551 4.974812 3.038487 3.745297 13 C 4.272453 5.825915 2.989256 2.349893 3.197983 14 C 3.328455 4.911942 2.858721 1.407411 1.950086 15 C 4.522296 3.618710 2.365660 2.464146 2.521164 16 C 5.018427 2.345358 3.633786 2.789035 2.479968 17 C 6.300345 1.343993 4.096250 4.175597 3.811071 18 C 7.037837 2.371366 3.630917 5.064790 4.817423 19 C 6.694947 3.613804 2.370028 4.878245 4.826770 20 C 5.540079 4.077055 1.367359 3.766067 3.878668 21 C 2.809778 5.800387 2.879046 2.392795 2.686576 22 C 1.770655 6.631328 4.191248 2.863810 2.974014 23 C 1.687806 8.353985 6.612455 4.430603 4.356050 24 C 2.559170 8.493218 6.076892 4.895080 4.861167 25 C 3.990342 9.713220 7.079393 6.353977 6.296819 26 C 4.679359 10.780900 8.434134 7.299647 7.208264 27 C 6.057563 11.953962 9.447799 8.639434 8.540889 28 C 6.762150 12.165967 9.301098 9.130627 9.050446 29 C 6.313046 11.237517 8.096214 8.401537 8.350731 30 C 5.004755 9.984904 6.894942 7.018422 6.983526 31 C 8.186185 13.472744 10.544664 10.555126 10.467789 32 H 8.300982 5.780032 5.417282 5.614664 6.131317 33 H 5.001495 5.996106 5.572287 2.734323 3.438210 34 H 4.727301 2.553032 4.533192 2.444473 1.976677 35 H 8.020547 2.594890 4.540035 6.106440 5.794873 36 H 3.758304 6.093055 2.210867 3.374670 3.651006 37 H 2.421040 9.117415 7.680203 5.202487 5.082590 38 H 4.390398 10.813539 8.820090 7.142853 7.036679 39 H 6.744467 12.805929 10.474697 9.422823 9.307620 40 H 7.148226 11.598844 8.227626 9.033940 8.996817 41 H 4.957541 9.322986 5.952734 6.588828 6.587312 42 H 4.935066 6.228925 2.323777 3.301746 4.061701 43 H 3.925843 6.718900 3.884517 2.526724 3.470869 6 7 8 9 10 6 N 0.000000 7 N 2.261792 0.000000 8 N 2.187963 1.350344 0.000000 9 N 8.011939 6.936811 6.037110 0.000000 10 N 15.567106 14.364045 13.537367 7.600295 0.000000 11 C 1.358512 1.319759 2.079304 8.012282 15.524634 12 C 1.319128 2.206123 1.346577 6.800423 14.323751 13 C 3.592206 2.428415 1.439832 4.682910 12.120384 14 C 4.340058 3.387433 2.478640 3.777669 11.369038 15 C 4.483046 3.303675 2.948043 4.631759 12.041280 16 C 4.461475 3.850497 3.560115 5.552584 12.876884 17 C 5.168804 4.473086 4.549088 6.586684 13.651085 18 C 5.875415 4.697381 5.042758 6.826535 13.621864 19 C 5.850955 4.224887 4.600293 6.119731 12.868678 20 C 5.188478 3.491707 3.579638 5.030729 12.095482 21 C 5.767618 4.600539 3.769659 2.379253 9.926817 22 C 6.743685 5.842439 4.855375 1.339690 8.896604 23 C 8.468362 7.977361 6.822979 2.304712 7.768930 24 C 8.874528 8.025457 7.009529 1.339948 6.856451 25 C 10.296751 9.332955 8.372546 2.436498 5.385711 26 C 11.293345 10.499747 9.459197 3.716085 4.829102 27 C 12.611957 11.721119 10.725960 4.856815 3.506393 28 C 13.018733 11.903578 11.025036 5.057481 2.591642 29 C 12.171549 10.894012 10.114521 4.212908 3.509400 30 C 10.802316 9.572834 8.763833 2.828355 4.830568 31 C 14.422610 13.254630 12.406878 6.455394 1.161916 32 H 2.150971 2.098642 3.121528 8.959858 16.438059 33 H 2.149898 3.232504 2.133453 6.590780 14.018268 34 H 4.273883 4.208660 3.683248 5.762118 13.109180 35 H 6.717982 5.604726 6.058319 7.738074 14.267129 36 H 6.273265 4.753286 4.178676 2.555646 9.722400 37 H 9.186871 8.875866 7.669569 3.341778 7.708387 38 H 11.140495 10.560468 9.434445 4.075707 5.628139 39 H 13.410497 12.627222 11.584184 5.820764 3.487124 40 H 12.669329 11.238595 10.565117 4.851146 3.491921 41 H 10.206405 8.824543 8.120981 2.463853 5.650241 42 H 4.203644 2.493022 2.050397 4.788376 11.994246 43 H 3.979178 3.228352 2.077160 4.581003 11.846311 11 12 13 14 15 11 C 0.000000 12 C 2.086801 0.000000 13 C 3.463457 2.517535 0.000000 14 C 4.318188 3.260498 1.546883 0.000000 15 C 4.175507 3.769488 2.560715 1.565627 0.000000 16 C 4.336757 3.965370 3.592808 2.567083 1.398182 17 C 4.834660 4.966435 4.736052 3.838496 2.399872 18 C 5.235667 5.727008 5.119295 4.367531 2.801917 19 C 5.061328 5.558297 4.437935 3.854418 2.415142 20 C 4.525049 4.648289 3.161134 2.586983 1.395415 21 C 5.669692 4.643223 2.498296 1.475735 2.421329 22 C 6.833663 5.525046 3.579760 2.567778 3.604600 23 C 8.826960 7.186793 5.644320 4.730565 5.829058 24 C 9.026617 7.612999 5.691909 4.790238 5.745614 25 C 10.389495 9.038024 7.010517 6.158567 7.019049 26 C 11.499065 10.007504 8.130780 7.293101 8.227357 27 C 12.764363 11.329919 9.365644 8.552058 9.422239 28 C 13.027658 11.768496 9.623310 8.835011 9.574755 29 C 12.065926 10.963239 8.703390 7.930858 8.564808 30 C 10.722918 9.593052 7.362669 6.557889 7.235088 31 C 14.400915 13.176329 10.995351 10.229300 10.928192 32 H 1.081616 3.130882 4.450742 5.275575 4.927920 33 H 3.147303 1.080315 2.848058 3.369354 4.163992 34 H 4.479854 3.733400 3.827852 2.795301 2.180160 35 H 6.036376 6.692528 6.196013 5.450885 3.885719 36 H 5.948003 5.250878 2.899918 2.193590 2.665891 37 H 9.653577 7.905263 6.556574 5.676260 6.790561 38 H 11.473019 9.843404 8.175134 7.340167 8.366267 39 H 13.633197 12.115807 10.247268 9.440249 10.354218 40 H 12.455528 11.503048 9.154768 8.424775 8.937317 41 H 10.016077 9.048357 6.725199 5.945270 6.499521 42 H 3.740901 3.332624 1.088028 2.175493 2.831066 43 H 4.104061 2.769050 1.092969 2.151189 3.493261 16 17 18 19 20 16 C 0.000000 17 C 1.386750 0.000000 18 C 2.432184 1.397242 0.000000 19 C 2.784373 2.384058 1.379285 0.000000 20 C 2.398579 2.733138 2.381791 1.366502 0.000000 21 C 3.538659 4.671619 4.970988 4.254706 2.986936 22 C 4.474324 5.641554 6.060416 5.459648 4.277078 23 C 6.407943 7.592198 8.189576 7.755336 6.643655 24 C 6.517031 7.594105 7.959131 7.358477 6.285991 25 C 7.819980 8.806101 9.049778 8.390635 7.397172 26 C 8.937562 9.958247 10.295871 9.707625 8.707579 27 C 10.161923 11.118703 11.364475 10.733697 9.790679 28 C 10.401964 11.258023 11.332155 10.608072 9.745352 29 C 9.465764 10.259213 10.218286 9.421977 8.599201 30 C 8.141740 8.993682 9.021634 8.241958 7.349855 31 C 11.761005 12.568368 12.580698 11.838242 11.028314 32 H 4.992048 5.229518 5.482882 5.381070 5.081731 33 H 4.292268 5.436968 6.344891 6.227259 5.234180 34 H 1.083594 2.128239 3.397777 3.866373 3.399791 35 H 3.397481 2.142860 1.089472 2.174614 3.385376 36 H 3.941823 4.855392 4.843017 3.890694 2.681271 37 H 7.263138 8.451765 9.128326 8.766258 7.671436 38 H 8.980106 10.068901 10.545701 10.045799 9.003801 39 H 11.041907 12.021894 12.328394 11.740891 10.787760 40 H 9.884518 10.580780 10.398786 9.538483 8.805641 41 H 7.479771 8.265017 8.178871 7.324298 6.468910 42 H 4.063561 5.020141 5.105723 4.178580 2.922627 43 H 4.456503 5.692710 6.161059 5.488640 4.176757 21 22 23 24 25 21 C 0.000000 22 C 1.383808 0.000000 23 C 3.794586 2.426257 0.000000 24 C 3.530410 2.223985 1.400592 0.000000 25 C 4.806923 3.604298 2.552241 1.470992 0.000000 26 C 6.025741 4.730213 3.019362 2.507702 1.400913 27 C 7.222879 5.986597 4.403809 3.776460 2.420806 28 C 7.415610 6.329919 5.216370 4.264839 2.794071 29 C 6.470081 5.545699 4.968236 3.756253 2.421082 30 C 5.104478 4.161602 3.792753 2.477758 1.401488 31 C 8.795095 7.743767 6.620849 5.694544 4.223796 32 H 6.596857 7.812264 9.863244 10.017747 11.360818 33 H 4.654458 5.289012 6.638750 7.237853 8.683429 34 H 3.870143 4.582184 6.218324 6.558433 7.926209 35 H 6.000232 7.044644 9.117329 8.853027 9.879282 36 H 1.085194 2.090715 4.461867 3.871173 4.926629 37 H 4.840938 3.489102 1.081562 2.236251 2.941214 38 H 6.210294 4.846654 2.714192 2.746285 2.166533 39 H 8.159168 6.876598 5.058816 4.653252 3.404728 40 H 6.950318 6.187139 5.913857 4.624606 3.405423 41 H 4.471551 3.770256 4.065572 2.666623 2.148210 42 H 2.699343 3.903868 6.116720 5.923682 7.117060 43 H 2.778348 3.508053 5.245482 5.415794 6.729551 26 27 28 29 30 26 C 0.000000 27 C 1.385449 0.000000 28 C 2.409696 1.400841 0.000000 29 C 2.790622 2.427950 1.401325 0.000000 30 C 2.416627 2.790060 2.409269 1.384790 0.000000 31 C 3.715921 2.449935 1.429726 2.452037 3.716588 32 H 12.502089 13.750831 13.965290 12.959705 11.631180 33 H 9.539343 10.890170 11.444929 10.749759 9.380153 34 H 8.928306 10.208471 10.589706 9.767305 8.423285 35 H 11.119789 12.140515 12.054392 10.925233 9.785511 36 H 6.254593 7.325028 7.311896 6.218334 4.920064 37 H 2.887086 4.220449 5.268507 5.306187 4.316631 38 H 1.084692 2.129403 3.385239 3.875195 3.407417 39 H 2.147791 1.084428 2.157454 3.409757 3.874472 40 H 3.875183 3.409688 2.157805 1.084577 2.147768 41 H 3.395350 3.874170 3.396029 2.146546 1.084182 42 H 8.323142 9.472020 9.578606 8.556255 7.269904 43 H 7.742059 8.991185 9.345838 8.532114 7.207113 31 32 33 34 35 31 C 0.000000 32 H 15.324457 0.000000 33 H 12.863618 4.163145 0.000000 34 H 11.975770 5.208431 3.834021 0.000000 35 H 13.257976 6.137201 7.331757 4.263721 0.000000 36 H 8.628572 6.780569 5.432026 4.509789 5.818627 37 H 6.600351 10.705412 7.251736 6.963798 10.039463 38 H 4.577436 12.506179 9.271521 8.840531 11.398857 39 H 2.671256 14.638951 11.610262 11.019954 13.104856 40 H 2.674195 13.298833 11.376722 10.286859 11.047225 41 H 4.595630 10.878569 8.947108 7.875888 8.930797 42 H 10.901101 4.582661 3.831847 4.532777 6.144656 43 H 10.719831 5.131395 2.764271 4.510180 7.244832 36 37 38 39 40 36 H 0.000000 37 H 5.540344 0.000000 38 H 6.611526 2.214971 0.000000 39 H 8.327175 4.663510 2.452269 0.000000 40 H 6.540628 6.331538 4.959718 4.304070 0.000000 41 H 4.108123 4.799419 4.300904 4.958594 2.480091 42 H 2.674114 7.092654 8.497874 10.406940 8.891262 43 H 3.320316 6.076689 7.705916 9.815372 9.060888 41 42 43 41 H 0.000000 42 H 6.526049 0.000000 43 H 6.689313 1.783010 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169165 0.0584930 0.0554076 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4910090336 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000423 -0.000203 0.000070 Rot= 1.000000 0.000003 -0.000002 -0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3459 1166. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1710 222. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570877 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007902 0.000008522 -0.000002268 2 9 -0.000003087 -0.000003387 -0.000003893 3 9 -0.000010368 -0.000006395 -0.000007202 4 8 0.000013296 0.000014060 0.000004003 5 1 -0.000009605 0.000000157 0.000000308 6 7 -0.000000033 0.000004827 -0.000006174 7 7 -0.000004058 0.000000813 -0.000000024 8 7 0.000006176 0.000000468 -0.000006735 9 7 -0.000002041 0.000002782 0.000008076 10 7 0.000003700 -0.000000831 -0.000003582 11 6 -0.000000407 -0.000002802 0.000000010 12 6 -0.000004833 0.000003476 0.000010456 13 6 -0.000001161 0.000000287 0.000000843 14 6 -0.000018647 -0.000014043 0.000003367 15 6 0.000001863 0.000001319 -0.000006439 16 6 0.000002739 -0.000001163 0.000002692 17 6 0.000000056 0.000012214 0.000007730 18 6 -0.000001009 -0.000008556 -0.000001926 19 6 -0.000010393 -0.000007512 -0.000005727 20 6 0.000016629 0.000004542 0.000014701 21 6 0.000007340 -0.000000645 -0.000004742 22 6 0.000008115 -0.000011937 -0.000002227 23 6 0.000009193 -0.000002931 -0.000001532 24 6 -0.000005046 0.000005486 0.000002252 25 6 0.000001639 0.000003604 -0.000003007 26 6 0.000001582 0.000003357 -0.000001545 27 6 0.000001517 0.000006081 -0.000000836 28 6 0.000003751 -0.000002705 -0.000004920 29 6 -0.000000038 -0.000002862 0.000005378 30 6 0.000002469 -0.000007008 -0.000003808 31 6 -0.000003118 0.000003680 0.000009691 32 1 -0.000000838 0.000000413 -0.000002530 33 1 -0.000000171 -0.000002149 -0.000000392 34 1 -0.000002316 -0.000001944 -0.000002532 35 1 -0.000001730 0.000000231 0.000000217 36 1 -0.000002487 0.000001359 0.000001882 37 1 0.000001749 -0.000001515 0.000001142 38 1 0.000002139 -0.000002143 -0.000000786 39 1 0.000001827 -0.000000035 0.000002149 40 1 0.000000204 0.000001003 0.000000849 41 1 0.000000527 0.000000947 -0.000001312 42 1 -0.000001351 0.000002696 -0.000001355 43 1 0.000004126 -0.000001764 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018647 RMS 0.000005425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015141 RMS 0.000002752 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= -7.69D-09 DEPred=-7.46D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.86D-03 DXMaxT set to 1.23D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00053 0.00269 0.00297 0.00706 0.01135 Eigenvalues --- 0.01241 0.01511 0.01546 0.01728 0.01796 Eigenvalues --- 0.01811 0.01868 0.02030 0.02052 0.02074 Eigenvalues --- 0.02075 0.02134 0.02140 0.02142 0.02179 Eigenvalues --- 0.02181 0.02194 0.02209 0.02215 0.02246 Eigenvalues --- 0.02305 0.02309 0.02428 0.02463 0.02522 Eigenvalues --- 0.02556 0.02588 0.02927 0.03964 0.04613 Eigenvalues --- 0.05538 0.06076 0.06400 0.06989 0.07491 Eigenvalues --- 0.08081 0.08376 0.09446 0.12565 0.13338 Eigenvalues --- 0.15703 0.15804 0.15917 0.15984 0.15995 Eigenvalues --- 0.16003 0.16005 0.16013 0.16106 0.16231 Eigenvalues --- 0.16445 0.17205 0.19174 0.22022 0.22263 Eigenvalues --- 0.22556 0.23021 0.23627 0.23815 0.23870 Eigenvalues --- 0.24001 0.24118 0.24566 0.24893 0.24984 Eigenvalues --- 0.25026 0.25100 0.25392 0.25866 0.26717 Eigenvalues --- 0.27631 0.28261 0.31977 0.32750 0.34366 Eigenvalues --- 0.34480 0.34781 0.34957 0.35182 0.35326 Eigenvalues --- 0.35371 0.35437 0.35453 0.35534 0.35744 Eigenvalues --- 0.35828 0.35879 0.36554 0.36961 0.39553 Eigenvalues --- 0.40072 0.41164 0.41744 0.42409 0.42469 Eigenvalues --- 0.43382 0.44608 0.45047 0.45557 0.46345 Eigenvalues --- 0.46685 0.46787 0.47074 0.48039 0.49129 Eigenvalues --- 0.49664 0.50924 0.51753 0.52350 0.53155 Eigenvalues --- 0.54053 0.54776 0.55523 0.57004 0.60170 Eigenvalues --- 0.63363 0.65451 1.27464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.77674315D-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: 1.53158 -0.53158 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037609 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34605 -0.00001 0.00001 -0.00002 -0.00001 3.34604 R2 3.18949 -0.00000 -0.00001 -0.00000 -0.00002 3.18948 R3 2.53978 0.00000 0.00000 0.00001 0.00001 2.53979 R4 2.58393 -0.00001 0.00000 -0.00002 -0.00002 2.58391 R5 1.82605 0.00001 -0.00000 0.00001 0.00000 1.82605 R6 2.65962 -0.00002 0.00003 -0.00002 0.00001 2.65963 R7 2.56722 -0.00000 0.00001 -0.00000 0.00000 2.56722 R8 2.49279 0.00001 0.00000 0.00001 0.00001 2.49280 R9 2.55178 0.00000 0.00000 -0.00000 0.00000 2.55178 R10 2.49398 0.00000 -0.00000 0.00000 -0.00000 2.49398 R11 2.54466 -0.00000 -0.00000 -0.00001 -0.00001 2.54465 R12 2.72089 0.00000 0.00001 0.00000 0.00001 2.72090 R13 2.53165 0.00001 0.00000 0.00001 0.00001 2.53165 R14 2.53214 -0.00000 0.00000 -0.00000 0.00000 2.53214 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92318 0.00000 0.00001 0.00001 0.00002 2.92321 R19 2.05607 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06541 0.00000 -0.00000 0.00001 0.00000 2.06542 R21 2.95861 -0.00000 -0.00005 0.00001 -0.00004 2.95856 R22 2.78873 -0.00000 0.00000 -0.00001 -0.00001 2.78873 R23 2.64218 0.00000 -0.00001 0.00000 -0.00001 2.64218 R24 2.63695 -0.00000 0.00000 -0.00000 0.00000 2.63695 R25 2.62058 0.00000 0.00000 0.00000 0.00000 2.62058 R26 2.04770 0.00000 -0.00000 0.00000 0.00000 2.04770 R27 2.64041 -0.00001 -0.00000 -0.00001 -0.00001 2.64039 R28 2.60647 -0.00000 0.00001 -0.00001 0.00000 2.60647 R29 2.05880 0.00000 -0.00000 0.00000 0.00000 2.05880 R30 2.58231 0.00001 -0.00000 0.00001 0.00000 2.58232 R31 2.61502 -0.00000 -0.00001 -0.00000 -0.00001 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64673 0.00000 0.00001 0.00001 0.00001 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77977 -0.00000 -0.00000 -0.00000 -0.00001 2.77977 R36 2.64734 -0.00000 -0.00000 -0.00000 -0.00000 2.64734 R37 2.64843 -0.00001 -0.00000 -0.00001 -0.00001 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00001 2.61813 R39 2.04977 0.00000 -0.00000 0.00000 -0.00000 2.04977 R40 2.64721 -0.00000 -0.00000 -0.00000 -0.00001 2.64720 R41 2.04927 0.00000 -0.00000 0.00000 0.00000 2.04927 R42 2.64812 -0.00000 0.00000 -0.00000 -0.00000 2.64812 R43 2.70179 0.00001 0.00000 0.00001 0.00001 2.70180 R44 2.61687 0.00000 0.00000 0.00001 0.00001 2.61688 R45 2.04955 0.00000 -0.00000 0.00000 -0.00000 2.04955 R46 2.04881 0.00000 -0.00000 0.00000 0.00000 2.04881 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90348 -0.00000 -0.00001 -0.00001 -0.00002 1.90345 A3 1.78706 0.00000 -0.00000 0.00000 0.00000 1.78706 A4 1.78519 -0.00000 0.00001 -0.00000 0.00000 1.78519 A5 1.91590 0.00000 -0.00000 0.00001 0.00000 1.91591 A6 2.11122 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25523 -0.00000 0.00000 -0.00001 -0.00001 2.25522 A8 1.95806 -0.00000 0.00001 -0.00000 0.00000 1.95807 A9 2.01112 -0.00000 -0.00000 0.00000 -0.00000 2.01111 A10 2.15108 -0.00000 -0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00001 0.00000 0.00001 2.12097 A12 1.92548 -0.00000 0.00000 -0.00001 -0.00000 1.92548 A13 2.21640 -0.00000 0.00001 -0.00000 0.00001 2.21641 A14 2.14130 0.00000 -0.00001 0.00001 -0.00001 2.14130 A15 1.95695 0.00000 0.00001 0.00000 0.00001 1.95696 A16 1.87792 -0.00000 -0.00001 -0.00001 -0.00002 1.87790 A17 1.90988 -0.00000 0.00000 0.00000 0.00001 1.90989 A18 1.92139 -0.00000 0.00000 -0.00001 -0.00001 1.92139 A19 1.88349 0.00000 0.00000 0.00002 0.00002 1.88351 A20 1.91418 0.00000 -0.00001 0.00000 -0.00001 1.91418 A21 1.83769 0.00000 -0.00002 0.00001 -0.00000 1.83768 A22 1.95211 -0.00000 -0.00001 0.00002 0.00001 1.95212 A23 1.95757 -0.00000 -0.00002 -0.00002 -0.00004 1.95753 A24 1.93232 -0.00000 -0.00001 -0.00002 -0.00003 1.93230 A25 1.94547 -0.00000 -0.00004 -0.00001 -0.00005 1.94542 A26 1.84109 0.00001 0.00008 0.00003 0.00010 1.84120 A27 2.09302 0.00000 0.00002 -0.00000 0.00001 2.09304 A28 2.12356 -0.00000 -0.00001 -0.00000 -0.00001 2.12355 A29 2.06506 0.00000 -0.00001 0.00000 -0.00001 2.06505 A30 2.07735 0.00000 0.00001 0.00000 0.00001 2.07736 A31 2.13643 0.00000 -0.00002 0.00001 -0.00001 2.13643 A32 2.06750 -0.00000 0.00001 -0.00002 -0.00000 2.06750 A33 2.06598 -0.00000 -0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 -0.00000 0.00001 0.00000 0.00001 2.09037 A35 2.12523 0.00000 -0.00000 0.00000 -0.00000 2.12523 A36 2.06522 -0.00000 -0.00000 -0.00001 -0.00001 2.06521 A37 2.06818 0.00000 -0.00000 0.00001 0.00001 2.06819 A38 2.14783 -0.00000 0.00001 0.00000 0.00001 2.14784 A39 2.10003 0.00001 0.00000 0.00002 0.00002 2.10006 A40 2.05592 0.00000 -0.00001 0.00001 0.00000 2.05592 A41 2.09796 0.00000 0.00001 0.00001 0.00001 2.09798 A42 2.12852 -0.00001 0.00000 -0.00002 -0.00001 2.12850 A43 2.22975 -0.00000 0.00001 -0.00002 -0.00001 2.22974 A44 2.04284 0.00000 0.00000 0.00002 0.00002 2.04286 A45 2.01052 -0.00000 -0.00001 -0.00000 -0.00001 2.01051 A46 1.96684 0.00000 -0.00001 0.00001 -0.00000 1.96684 A47 2.19013 -0.00000 0.00000 -0.00001 -0.00000 2.19013 A48 2.12497 -0.00000 0.00000 0.00000 0.00001 2.12497 A49 1.94746 -0.00000 0.00001 -0.00000 0.00001 1.94747 A50 2.09994 -0.00000 -0.00001 -0.00001 -0.00002 2.09992 A51 2.23576 0.00000 0.00000 0.00001 0.00001 2.23577 A52 1.99783 -0.00000 -0.00001 -0.00000 -0.00001 1.99782 A53 2.09621 -0.00000 0.00000 -0.00001 -0.00001 2.09620 A54 2.18909 0.00000 0.00001 0.00001 0.00002 2.18911 A55 2.12306 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 0.00000 -0.00000 0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 -0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 -0.00000 0.00000 0.00000 2.10555 A59 2.10782 -0.00000 0.00001 -0.00000 0.00000 2.10782 A60 2.06980 0.00000 -0.00001 0.00000 -0.00001 2.06980 A61 2.08965 0.00000 -0.00000 0.00000 0.00000 2.08965 A62 2.10022 0.00000 -0.00000 0.00000 -0.00000 2.10022 A63 2.09332 -0.00000 0.00000 -0.00000 0.00000 2.09332 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 -0.00000 0.00000 0.00000 2.09235 A66 2.09473 0.00000 -0.00000 -0.00000 -0.00000 2.09472 A67 2.08925 0.00000 -0.00000 0.00000 -0.00000 2.08925 A68 2.09297 -0.00000 0.00000 -0.00000 0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10606 A71 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 0.00000 -0.00000 -0.00000 -0.00000 2.09948 A73 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 A74 3.14138 0.00000 0.00000 0.00002 0.00002 3.14140 D1 -0.00513 -0.00000 0.00004 -0.00019 -0.00014 -0.00527 D2 3.08329 -0.00000 0.00004 -0.00008 -0.00004 3.08325 D3 -0.00040 0.00000 -0.00004 0.00020 0.00015 -0.00025 D4 3.13402 0.00000 0.00002 0.00007 0.00009 3.13411 D5 -2.86989 -0.00000 -0.00007 0.00003 -0.00005 -2.86994 D6 -0.77008 -0.00000 -0.00009 0.00002 -0.00008 -0.77015 D7 1.29446 0.00000 -0.00001 0.00005 0.00004 1.29450 D8 0.00260 -0.00000 0.00000 -0.00003 -0.00003 0.00256 D9 3.13697 -0.00000 -0.00000 0.00000 0.00000 3.13698 D10 -0.00542 -0.00000 0.00001 0.00000 0.00001 -0.00541 D11 3.13668 -0.00000 -0.00000 0.00001 0.00001 3.13669 D12 -0.00460 -0.00000 0.00001 -0.00005 -0.00003 -0.00463 D13 -3.10619 -0.00000 0.00001 -0.00001 0.00000 -3.10618 D14 0.00122 0.00000 -0.00001 0.00005 0.00004 0.00126 D15 -3.13330 0.00000 -0.00001 0.00001 0.00001 -3.13329 D16 0.00665 0.00000 -0.00001 0.00003 0.00002 0.00667 D17 -3.13542 0.00000 -0.00001 0.00002 0.00001 -3.13540 D18 3.10397 -0.00000 -0.00001 -0.00001 -0.00003 3.10395 D19 -0.03810 -0.00000 -0.00000 -0.00002 -0.00003 -0.03813 D20 1.78254 -0.00000 0.00003 -0.00003 -0.00000 1.78254 D21 -0.33266 -0.00000 0.00003 -0.00001 0.00002 -0.33264 D22 -2.41141 0.00000 0.00004 -0.00000 0.00003 -2.41138 D23 -1.31046 -0.00000 0.00003 0.00002 0.00005 -1.31041 D24 2.85753 0.00000 0.00002 0.00004 0.00006 2.85759 D25 0.77878 0.00000 0.00003 0.00004 0.00008 0.77885 D26 0.00943 0.00000 -0.00003 0.00012 0.00009 0.00952 D27 -3.08124 -0.00000 -0.00002 0.00002 -0.00001 -3.08125 D28 -0.00993 0.00000 -0.00000 0.00003 0.00003 -0.00990 D29 -3.14147 -0.00000 -0.00001 -0.00003 -0.00004 -3.14152 D30 1.14571 0.00000 -0.00006 0.00018 0.00012 1.14583 D31 -0.96709 0.00000 -0.00004 0.00016 0.00013 -0.96697 D32 -3.01077 -0.00000 -0.00011 0.00015 0.00004 -3.01073 D33 -3.04750 0.00000 -0.00006 0.00016 0.00009 -3.04740 D34 1.12289 0.00000 -0.00004 0.00014 0.00010 1.12299 D35 -0.92079 -0.00000 -0.00011 0.00013 0.00002 -0.92078 D36 -0.95888 0.00000 -0.00007 0.00016 0.00010 -0.95879 D37 -3.07168 0.00000 -0.00005 0.00015 0.00010 -3.07158 D38 1.16782 -0.00000 -0.00012 0.00013 0.00002 1.16784 D39 -0.04681 -0.00000 -0.00005 -0.00007 -0.00012 -0.04693 D40 -3.12766 -0.00000 -0.00006 -0.00007 -0.00013 -3.12779 D41 1.99680 0.00000 -0.00007 -0.00006 -0.00013 1.99666 D42 -1.08405 -0.00000 -0.00009 -0.00006 -0.00014 -1.08420 D43 -2.17951 -0.00000 -0.00007 -0.00007 -0.00014 -2.17965 D44 1.02283 -0.00000 -0.00009 -0.00007 -0.00015 1.02268 D45 0.09474 -0.00000 0.00021 -0.00014 0.00007 0.09481 D46 -3.03375 -0.00000 0.00015 -0.00011 0.00004 -3.03371 D47 -1.96100 -0.00000 0.00027 -0.00013 0.00014 -1.96086 D48 1.19369 -0.00000 0.00020 -0.00010 0.00010 1.19379 D49 2.22392 0.00000 0.00025 -0.00012 0.00013 2.22405 D50 -0.90458 0.00000 0.00018 -0.00008 0.00010 -0.90448 D51 -3.10614 -0.00000 -0.00002 -0.00002 -0.00004 -3.10618 D52 -0.03182 -0.00000 0.00004 -0.00002 0.00002 -0.03181 D53 -0.02327 -0.00000 -0.00001 -0.00002 -0.00003 -0.02330 D54 3.05104 -0.00000 0.00005 -0.00002 0.00003 3.05107 D55 0.06022 -0.00000 0.00002 0.00003 0.00006 0.06028 D56 -3.12385 0.00000 0.00003 0.00002 0.00005 -3.12381 D57 -3.02157 -0.00000 0.00001 0.00003 0.00004 -3.02153 D58 0.07754 0.00000 0.00001 0.00002 0.00004 0.07758 D59 3.14016 -0.00000 -0.00000 -0.00002 -0.00003 3.14014 D60 -0.06260 0.00000 0.00001 0.00001 0.00001 -0.06259 D61 0.06317 -0.00000 -0.00006 -0.00002 -0.00008 0.06309 D62 -3.13960 0.00000 -0.00005 0.00001 -0.00004 -3.13963 D63 -3.10829 0.00000 -0.00000 0.00003 0.00003 -3.10827 D64 0.09829 0.00000 -0.00001 0.00003 0.00002 0.09831 D65 0.09531 -0.00000 -0.00001 -0.00000 -0.00001 0.09529 D66 -2.98130 -0.00000 -0.00002 -0.00000 -0.00002 -2.98132 D67 -0.04093 0.00000 0.00001 0.00001 0.00002 -0.04090 D68 3.03251 0.00000 0.00002 0.00001 0.00003 3.03254 D69 3.05304 0.00000 -0.00001 -0.00003 -0.00005 3.05300 D70 -0.04507 -0.00000 -0.00001 -0.00002 -0.00004 -0.04510 D71 0.08498 -0.00000 -0.00009 -0.00011 -0.00020 0.08478 D72 -3.11432 -0.00000 -0.00010 0.00001 -0.00009 -3.11441 D73 -3.06951 -0.00000 -0.00002 -0.00014 -0.00016 -3.06967 D74 0.01438 -0.00000 -0.00003 -0.00002 -0.00005 0.01433 D75 0.00594 -0.00000 0.00004 -0.00017 -0.00014 0.00580 D76 3.13686 -0.00000 0.00004 -0.00011 -0.00006 3.13680 D77 -3.12779 -0.00000 -0.00003 -0.00004 -0.00007 -3.12786 D78 0.00313 0.00000 -0.00002 0.00003 0.00000 0.00314 D79 -3.08182 0.00000 -0.00036 -0.00012 -0.00048 -3.08231 D80 0.05994 0.00000 -0.00036 -0.00012 -0.00048 0.05946 D81 0.07100 -0.00000 -0.00037 -0.00019 -0.00056 0.07043 D82 -3.07043 -0.00000 -0.00037 -0.00019 -0.00056 -3.07099 D83 -3.13884 -0.00000 -0.00001 -0.00000 -0.00001 -3.13886 D84 0.00806 -0.00000 -0.00004 -0.00002 -0.00005 0.00800 D85 0.00258 -0.00000 -0.00001 -0.00000 -0.00002 0.00256 D86 -3.13371 -0.00000 -0.00004 -0.00002 -0.00006 -3.13376 D87 3.13914 0.00000 0.00001 0.00000 0.00001 3.13915 D88 -0.00134 0.00000 0.00001 0.00000 0.00001 -0.00133 D89 -0.00229 0.00000 0.00001 0.00000 0.00001 -0.00227 D90 3.14041 0.00000 0.00001 0.00000 0.00001 3.14043 D91 -0.00096 0.00000 0.00001 0.00000 0.00001 -0.00095 D92 -3.14078 0.00000 -0.00001 -0.00000 -0.00001 -3.14079 D93 3.13544 0.00000 0.00003 0.00001 0.00005 3.13549 D94 -0.00438 0.00000 0.00002 0.00001 0.00003 -0.00434 D95 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D97 3.13884 -0.00000 0.00001 0.00000 0.00002 3.13886 D98 -0.00204 -0.00000 0.00001 0.00000 0.00001 -0.00203 D99 0.00127 0.00000 -0.00001 -0.00000 -0.00001 0.00126 D100 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D105 -3.14049 0.00000 -0.00001 -0.00000 -0.00001 -3.14050 D106 -0.00003 0.00000 -0.00001 -0.00000 -0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002058 0.000006 NO RMS Displacement 0.000376 0.000004 NO Predicted change in Energy=-4.803642D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196585 5.350196 7.723145 2 9 0 -0.349802 7.412117 1.489666 3 9 0 2.971703 10.154683 4.810976 4 8 0 2.745435 5.923730 5.047998 5 1 0 1.798755 5.737114 4.995855 6 7 0 5.143421 6.097590 1.607946 7 7 0 4.904016 8.155684 2.514936 8 7 0 4.750605 7.200062 3.456576 9 7 0 1.891713 7.720069 8.748285 10 7 0 -0.117297 9.163170 15.934781 11 6 0 5.137836 7.444159 1.428280 12 6 0 4.891508 5.983061 2.897728 13 6 0 4.430356 7.545399 4.817205 14 6 0 2.935176 7.315242 5.140232 15 6 0 2.024710 8.095420 4.133510 16 6 0 1.201990 7.392441 3.248153 17 6 0 0.435014 8.101094 2.335661 18 6 0 0.406571 9.498009 2.326530 19 6 0 1.253168 10.175462 3.179032 20 6 0 2.059824 9.487327 4.041069 21 6 0 2.584507 7.837530 6.475158 22 6 0 2.216658 7.116257 7.597372 23 6 0 1.753805 5.498247 9.345084 24 6 0 1.639283 6.840789 9.727370 25 6 0 1.264626 7.316676 11.067881 26 6 0 1.062142 6.429270 12.132807 27 6 0 0.706483 6.900067 13.386336 28 6 0 0.548664 8.276664 13.592297 29 6 0 0.751039 9.173245 12.534520 30 6 0 1.105987 8.692047 11.285475 31 6 0 0.181375 8.766100 14.884458 32 1 0 5.317171 7.915503 0.471426 33 1 0 4.803062 5.067274 3.463939 34 1 0 1.185570 6.309796 3.205903 35 1 0 -0.324595 9.998921 1.692943 36 1 0 2.602219 8.914928 6.603800 37 1 0 1.589274 4.616078 9.948812 38 1 0 1.184960 5.360348 11.995408 39 1 0 0.551705 6.208751 14.207378 40 1 0 0.628564 10.238508 12.697369 41 1 0 1.264237 9.377149 10.460221 42 1 0 4.686434 8.593236 4.959585 43 1 0 5.020543 6.926587 5.497893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042149 0.000000 3 F 5.671387 5.439224 0.000000 4 O 2.790446 4.945454 4.243624 0.000000 5 H 2.783179 4.440191 4.574375 0.966306 0.000000 6 N 6.829209 5.649555 5.606760 4.196966 4.774375 7 N 6.505873 5.404320 3.605777 4.007180 4.652642 8 N 5.305529 5.470635 3.705223 2.860481 3.636346 9 N 2.600030 7.603076 4.753538 4.200928 4.245172 10 N 9.344720 14.552717 11.587237 11.713720 11.621929 11 C 7.256788 5.488075 4.845792 4.597570 5.176008 12 C 5.563072 5.612145 4.974796 3.038554 3.745363 13 C 4.272369 5.825821 2.989326 2.349901 3.197989 14 C 3.328417 4.911934 2.858700 1.407415 1.950074 15 C 4.522309 3.618718 2.365654 2.464138 2.521171 16 C 5.018519 2.345362 3.633769 2.789046 2.480060 17 C 6.300441 1.343999 4.096243 4.175612 3.811145 18 C 7.037894 2.371368 3.630922 5.064795 4.817448 19 C 6.694937 3.613799 2.370028 4.878229 4.826743 20 C 5.540058 4.077064 1.367349 3.766059 3.878644 21 C 2.809767 5.800541 2.878996 2.392763 2.686539 22 C 1.770648 6.631615 4.191197 2.863745 2.973983 23 C 1.687798 8.354379 6.612398 4.430498 4.356016 24 C 2.559174 8.493682 6.076856 4.895007 4.861149 25 C 3.990345 9.713789 7.079355 6.353904 6.296811 26 C 4.679368 10.781281 8.434117 7.299559 7.208174 27 C 6.057577 11.954442 9.447780 8.639354 8.540825 28 C 6.762160 12.166690 9.301058 9.130561 9.050462 29 C 6.313053 11.238425 8.096154 8.401486 8.350819 30 C 5.004754 9.985760 6.894878 7.018368 6.983615 31 C 8.186200 13.473524 10.544626 10.555065 10.467815 32 H 8.300981 5.779688 5.417272 5.614802 6.131483 33 H 5.001460 5.995669 5.572263 2.734335 3.438213 34 H 4.727415 2.553028 4.533176 2.444492 1.976838 35 H 8.020619 2.594901 4.540041 6.106445 5.794898 36 H 3.758295 6.093212 2.210821 3.374655 3.650965 37 H 2.421023 9.117839 7.680145 5.202369 5.082558 38 H 4.390413 10.813688 8.820100 7.142758 7.036508 39 H 6.744481 12.806287 10.474691 9.422735 9.307510 40 H 7.148230 11.599926 8.227547 9.033899 8.996957 41 H 4.957541 9.324018 5.952644 6.588794 6.587478 42 H 4.934969 6.228888 2.323898 3.301750 4.061704 43 H 3.925747 6.718797 3.884611 2.526706 3.470851 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187962 1.350345 0.000000 9 N 8.011896 6.936740 6.037040 0.000000 10 N 15.566988 14.363873 13.537203 7.600288 0.000000 11 C 1.358514 1.319758 2.079307 8.012235 15.524497 12 C 1.319134 2.206123 1.346572 6.800366 14.323615 13 C 3.592207 2.428424 1.439836 4.682799 12.120183 14 C 4.340053 3.387455 2.478658 3.777664 11.369024 15 C 4.482873 3.303606 2.947950 4.631924 12.041523 16 C 4.461143 3.850344 3.559932 5.552883 12.877365 17 C 5.168432 4.472930 4.548915 6.587025 13.651707 18 C 5.875113 4.697270 5.042638 6.826834 13.622447 19 C 5.850762 4.224834 4.600228 6.119907 12.869034 20 C 5.188350 3.491674 3.579597 5.030839 12.095673 21 C 5.767597 4.600510 3.769639 2.379258 9.926809 22 C 6.743653 5.842385 4.855318 1.339693 8.896605 23 C 8.468295 7.977263 6.822867 2.304709 7.768963 24 C 8.874479 8.025374 7.009441 1.339949 6.856455 25 C 10.296679 9.332843 8.372432 2.436492 5.385718 26 C 11.293341 10.499711 9.459168 3.716092 4.829109 27 C 12.611933 11.721058 10.725906 4.856819 3.506397 28 C 13.018634 11.903430 11.024891 5.057473 2.591646 29 C 12.171388 10.893792 10.114299 4.212889 3.509399 30 C 10.802159 9.572620 8.763613 2.828328 4.830572 31 C 14.422503 13.254471 12.406725 6.455389 1.161916 32 H 2.150970 2.098647 3.121534 8.959819 16.437928 33 H 2.149908 3.232503 2.133446 6.590720 14.018138 34 H 4.273532 4.208512 3.683053 5.762422 13.109674 35 H 6.717649 5.604603 6.058190 7.738413 14.267845 36 H 6.273249 4.753265 4.178678 2.555645 9.722376 37 H 9.186778 8.875744 7.669428 3.341781 7.708453 38 H 11.140570 10.560522 9.434513 4.075732 5.628142 39 H 13.410514 12.627207 11.584179 5.820773 3.487130 40 H 12.669114 11.238309 10.564831 4.851118 3.491918 41 H 10.206192 8.824258 8.120685 2.463811 5.650241 42 H 4.203637 2.493010 2.050388 4.788228 11.993981 43 H 3.979199 3.228357 2.077169 4.580855 11.846026 11 12 13 14 15 11 C 0.000000 12 C 2.086808 0.000000 13 C 3.463465 2.517529 0.000000 14 C 4.318208 3.260485 1.546894 0.000000 15 C 4.175400 3.769317 2.560682 1.565604 0.000000 16 C 4.336531 3.965060 3.592724 2.567072 1.398179 17 C 4.834401 4.966117 4.735991 3.838489 2.399881 18 C 5.235458 5.726761 5.119277 4.367521 2.801929 19 C 5.061205 5.558136 4.437946 3.854389 2.415135 20 C 4.524971 4.648177 3.161154 2.586959 1.395415 21 C 5.669674 4.643201 2.498261 1.475730 2.421403 22 C 6.833631 5.524999 3.579659 2.567762 3.604712 23 C 8.826893 7.186698 5.644152 4.730528 5.829168 24 C 9.026563 7.612928 5.691774 4.790228 5.745775 25 C 10.389415 9.037932 7.010358 6.158553 7.019236 26 C 11.499052 10.007488 8.130722 7.293100 8.227475 27 C 12.764327 11.329882 9.365559 8.552057 9.422387 28 C 13.027543 11.768378 9.623125 8.834997 9.574979 29 C 12.065749 10.963052 8.703115 7.930833 8.565098 30 C 10.722748 9.592865 7.362387 6.557860 7.235372 31 C 14.400790 13.176204 10.995159 10.229288 10.928429 32 H 1.081617 3.130889 4.450754 5.275601 4.927832 33 H 3.147311 1.080316 2.848043 3.369320 4.163801 34 H 4.479635 3.733055 3.827747 2.795295 2.180153 35 H 6.036142 6.692262 6.195994 5.450876 3.885733 36 H 5.947985 5.250872 2.899934 2.193601 2.665978 37 H 9.653487 7.905136 6.556376 5.676212 6.790668 38 H 11.473086 9.843478 8.175185 7.340184 8.366316 39 H 13.633201 12.115816 10.247239 9.440254 10.354327 40 H 12.455292 11.502804 9.154422 8.424741 8.937658 41 H 10.015847 9.048107 6.724824 5.945232 6.499879 42 H 3.740890 3.332615 1.088030 2.175501 2.831076 43 H 4.104070 2.769070 1.092971 2.151215 3.493240 16 17 18 19 20 16 C 0.000000 17 C 1.386752 0.000000 18 C 2.432179 1.397235 0.000000 19 C 2.784349 2.384041 1.379286 0.000000 20 C 2.398571 2.733143 2.381807 1.366503 0.000000 21 C 3.538787 4.671747 4.971087 4.254742 2.986957 22 C 4.474543 5.641788 6.060606 5.459742 4.277133 23 C 6.408201 7.592499 8.189826 7.755461 6.643718 24 C 6.517346 7.594472 7.959450 7.358659 6.286099 25 C 7.820346 8.806545 9.050177 8.390872 7.397308 26 C 8.937803 9.958532 10.296116 9.707756 8.707658 27 C 10.162220 11.119064 11.364795 10.733878 9.790785 28 C 10.402404 11.258579 11.332669 10.608386 9.745526 29 C 9.466320 10.259927 10.218962 9.422405 8.599434 30 C 8.142280 8.994365 9.022275 8.242366 7.350081 31 C 11.761470 12.568964 12.581254 11.838582 11.028500 32 H 4.991846 5.229270 5.482675 5.380954 5.081663 33 H 4.291933 5.436627 6.344623 6.227078 5.234053 34 H 1.083594 2.128240 3.397770 3.866351 3.399784 35 H 3.397481 2.142858 1.089472 2.174618 3.385392 36 H 3.941950 4.855524 4.843129 3.890748 2.681310 37 H 7.263402 8.452084 9.128594 8.766392 7.671500 38 H 8.980209 10.069003 10.545773 10.045818 9.003824 39 H 11.042129 12.022156 12.328619 11.741007 10.787832 40 H 9.885171 10.581635 10.399612 9.539017 8.805925 41 H 7.480432 8.265858 8.179678 7.324830 6.469205 42 H 4.063527 5.020134 5.105763 4.178650 2.922695 43 H 4.456422 5.692649 6.161047 5.488663 4.176791 21 22 23 24 25 21 C 0.000000 22 C 1.383804 0.000000 23 C 3.794574 2.426249 0.000000 24 C 3.530415 2.223991 1.400599 0.000000 25 C 4.806921 3.604298 2.552256 1.470989 0.000000 26 C 6.025760 4.730224 3.019371 2.507701 1.400912 27 C 7.222894 5.986607 4.403828 3.776461 2.420809 28 C 7.415603 6.329919 5.216396 4.264838 2.794074 29 C 6.470055 5.545689 4.968264 3.756250 2.421084 30 C 5.104446 4.161586 3.792775 2.477751 1.401484 31 C 8.795090 7.743770 6.620880 5.694547 4.223803 32 H 6.596842 7.812240 9.863190 10.017703 11.360748 33 H 4.654433 5.288960 6.638643 7.237778 8.683334 34 H 3.870274 4.582415 6.218605 6.558761 7.926586 35 H 6.000338 7.044857 9.117625 8.853397 9.879754 36 H 1.085195 2.090708 4.461855 3.871174 4.926620 37 H 4.840921 3.489094 1.081564 2.236264 2.941249 38 H 6.210341 4.846683 2.714188 2.746290 2.166534 39 H 8.159193 6.876613 5.058830 4.653253 3.404731 40 H 6.950275 6.187121 5.913887 4.624602 3.405423 41 H 4.471495 3.770231 4.065598 2.666619 2.148208 42 H 2.699286 3.903740 6.116525 5.923511 7.116858 43 H 2.778333 3.507928 5.245246 5.415603 6.729328 26 27 28 29 30 26 C 0.000000 27 C 1.385452 0.000000 28 C 2.409696 1.400838 0.000000 29 C 2.790619 2.427945 1.401323 0.000000 30 C 2.416621 2.790057 2.409270 1.384794 0.000000 31 C 3.715926 2.449936 1.429730 2.452038 3.716594 32 H 12.502079 13.750799 13.965184 12.959541 11.631025 33 H 9.539329 10.890136 11.444812 10.749574 9.379966 34 H 8.928556 10.208779 10.590156 9.767868 8.423831 35 H 11.120081 12.140900 12.055015 10.926048 9.786273 36 H 6.254618 7.325044 7.311878 6.218282 4.920006 37 H 2.887104 4.220485 5.268562 5.306250 4.316684 38 H 1.084692 2.129402 3.385236 3.875191 3.407412 39 H 2.147794 1.084428 2.157451 3.409753 3.874469 40 H 3.875179 3.409683 2.157803 1.084576 2.147771 41 H 3.395346 3.874168 3.396029 2.146547 1.084182 42 H 8.323062 9.471904 9.578365 8.555897 7.269542 43 H 7.741986 8.991070 9.345576 8.531720 7.206712 31 32 33 34 35 31 C 0.000000 32 H 15.324340 0.000000 33 H 12.863497 4.163154 0.000000 34 H 11.976246 5.208242 3.833626 0.000000 35 H 13.258654 6.136958 7.331469 4.263718 0.000000 36 H 8.628553 6.780548 5.432024 4.509913 5.818745 37 H 6.600414 10.705338 7.251592 6.964085 10.039784 38 H 4.577437 12.506245 9.271598 8.840636 11.398943 39 H 2.671257 14.638957 11.610275 11.020184 13.105128 40 H 2.674195 13.298612 11.376482 10.287515 11.048227 41 H 4.595632 10.878360 8.946859 7.876546 8.931750 42 H 10.900850 4.582655 3.831837 4.532719 6.144697 43 H 10.719559 5.131405 2.764293 4.510063 7.244818 36 37 38 39 40 36 H 0.000000 37 H 5.540332 0.000000 38 H 6.611588 2.214941 0.000000 39 H 8.327208 4.663533 2.452266 0.000000 40 H 6.540548 6.331607 4.959714 4.304065 0.000000 41 H 4.108020 4.799478 4.300904 4.958592 2.480091 42 H 2.674113 7.092431 8.497923 10.406893 8.890812 43 H 3.320364 6.076408 7.706004 9.815341 9.060395 41 42 43 41 H 0.000000 42 H 6.525561 0.000000 43 H 6.688781 1.783010 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169363 0.0584910 0.0554071 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4937570943 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000316 -0.000200 0.000091 Rot= 1.000000 0.000004 -0.000001 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3459 1166. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3193 996. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006892 0.000004720 0.000000823 2 9 -0.000002482 -0.000001505 -0.000000834 3 9 -0.000007341 -0.000002271 -0.000003515 4 8 0.000010373 0.000013774 -0.000001607 5 1 -0.000010277 -0.000001331 -0.000002288 6 7 0.000002648 0.000004077 -0.000001702 7 7 0.000001130 0.000002612 0.000003350 8 7 0.000001753 0.000002344 -0.000004227 9 7 0.000000161 0.000002610 0.000009107 10 7 0.000002893 -0.000000902 -0.000003403 11 6 -0.000006215 -0.000007078 0.000000074 12 6 -0.000003193 0.000001846 0.000003459 13 6 0.000000364 0.000003818 -0.000003183 14 6 -0.000005871 -0.000019654 0.000006454 15 6 -0.000004386 0.000007794 -0.000008447 16 6 0.000000460 -0.000005463 0.000004628 17 6 0.000001303 0.000006890 0.000005096 18 6 -0.000001654 -0.000005154 -0.000000471 19 6 -0.000008368 -0.000005865 -0.000005195 20 6 0.000012106 0.000000517 0.000008766 21 6 0.000001967 0.000004834 -0.000000142 22 6 -0.000002304 -0.000009121 -0.000005000 23 6 -0.000004881 -0.000002260 0.000001817 24 6 0.000004370 0.000003696 -0.000003053 25 6 0.000002290 0.000000640 -0.000001453 26 6 0.000000585 0.000003598 0.000002121 27 6 0.000002648 0.000001974 -0.000003920 28 6 0.000002195 0.000000203 -0.000001803 29 6 0.000000767 -0.000003726 0.000001647 30 6 0.000000610 -0.000001518 -0.000000835 31 6 -0.000001034 0.000002923 0.000007161 32 1 -0.000001093 0.000000616 -0.000001333 33 1 -0.000000026 -0.000002229 -0.000001433 34 1 -0.000000532 -0.000002035 -0.000002378 35 1 -0.000001030 0.000000543 -0.000000039 36 1 -0.000000490 0.000000100 0.000001473 37 1 0.000001035 -0.000000380 0.000001016 38 1 0.000002171 -0.000001821 -0.000000672 39 1 0.000001839 -0.000000127 0.000001998 40 1 0.000000194 0.000001370 0.000000733 41 1 0.000000618 0.000000442 -0.000000849 42 1 -0.000002202 0.000002107 -0.000000788 43 1 0.000002006 -0.000001611 -0.000001153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019654 RMS 0.000004341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012368 RMS 0.000002134 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= -3.88D-09 DEPred=-4.80D-09 R= 8.09D-01 Trust test= 8.09D-01 RLast= 1.27D-03 DXMaxT set to 1.23D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00047 0.00277 0.00294 0.00646 0.01125 Eigenvalues --- 0.01233 0.01508 0.01541 0.01715 0.01796 Eigenvalues --- 0.01818 0.01865 0.02029 0.02046 0.02074 Eigenvalues --- 0.02075 0.02135 0.02138 0.02143 0.02178 Eigenvalues --- 0.02181 0.02208 0.02215 0.02218 0.02249 Eigenvalues --- 0.02311 0.02318 0.02420 0.02464 0.02526 Eigenvalues --- 0.02589 0.02643 0.03753 0.03994 0.04801 Eigenvalues --- 0.05545 0.06268 0.06423 0.07034 0.07509 Eigenvalues --- 0.08029 0.08373 0.09447 0.12439 0.13134 Eigenvalues --- 0.15694 0.15718 0.15908 0.15984 0.15995 Eigenvalues --- 0.16003 0.16005 0.16013 0.16103 0.16217 Eigenvalues --- 0.16343 0.16771 0.19156 0.22024 0.22286 Eigenvalues --- 0.22555 0.23028 0.23629 0.23844 0.23856 Eigenvalues --- 0.24091 0.24177 0.24352 0.24922 0.24990 Eigenvalues --- 0.25036 0.25085 0.25429 0.25864 0.26567 Eigenvalues --- 0.27773 0.28146 0.32157 0.32683 0.34368 Eigenvalues --- 0.34630 0.34825 0.34960 0.35190 0.35325 Eigenvalues --- 0.35372 0.35450 0.35456 0.35532 0.35735 Eigenvalues --- 0.35821 0.35878 0.36536 0.37096 0.39841 Eigenvalues --- 0.40145 0.41175 0.41767 0.42223 0.42478 Eigenvalues --- 0.43479 0.44582 0.44979 0.45614 0.46224 Eigenvalues --- 0.46609 0.46684 0.46996 0.47611 0.48762 Eigenvalues --- 0.49287 0.51072 0.51762 0.52357 0.52524 Eigenvalues --- 0.54083 0.54814 0.55448 0.56848 0.59378 Eigenvalues --- 0.61233 0.67290 1.27281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.04324664D-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=T Rises=F RFO-DIIS coefs: 0.79297 0.20703 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34604 -0.00000 0.00000 -0.00002 -0.00002 3.34602 R2 3.18948 0.00000 0.00000 -0.00000 -0.00000 3.18947 R3 2.53979 0.00000 -0.00000 0.00001 0.00001 2.53980 R4 2.58391 -0.00001 0.00000 -0.00002 -0.00002 2.58389 R5 1.82605 0.00001 -0.00000 0.00001 0.00001 1.82607 R6 2.65963 -0.00001 -0.00000 -0.00002 -0.00003 2.65960 R7 2.56722 -0.00000 -0.00000 -0.00000 -0.00001 2.56721 R8 2.49280 0.00000 -0.00000 0.00001 0.00001 2.49281 R9 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R10 2.49398 0.00000 0.00000 0.00000 0.00000 2.49398 R11 2.54465 -0.00000 0.00000 -0.00001 -0.00000 2.54465 R12 2.72090 -0.00000 -0.00000 0.00000 0.00000 2.72090 R13 2.53165 0.00000 -0.00000 0.00001 0.00001 2.53166 R14 2.53214 -0.00001 -0.00000 -0.00000 -0.00000 2.53213 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 -0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92321 0.00000 -0.00000 0.00002 0.00001 2.92322 R19 2.05608 0.00000 -0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 -0.00000 0.00001 0.00001 2.06542 R21 2.95856 0.00000 0.00001 0.00000 0.00001 2.95857 R22 2.78873 0.00000 0.00000 -0.00001 -0.00001 2.78872 R23 2.64218 0.00000 0.00000 -0.00000 -0.00000 2.64218 R24 2.63695 -0.00000 -0.00000 -0.00001 -0.00001 2.63695 R25 2.62058 0.00000 -0.00000 0.00000 0.00000 2.62058 R26 2.04770 0.00000 -0.00000 0.00000 0.00000 2.04770 R27 2.64039 -0.00001 0.00000 -0.00002 -0.00001 2.64038 R28 2.60647 -0.00000 -0.00000 -0.00001 -0.00001 2.60647 R29 2.05880 0.00000 -0.00000 0.00000 0.00000 2.05880 R30 2.58232 0.00000 -0.00000 0.00001 0.00001 2.58232 R31 2.61501 0.00000 0.00000 -0.00000 0.00000 2.61501 R32 2.05072 0.00000 -0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 -0.00000 0.00001 0.00000 2.64675 R34 2.04386 0.00000 -0.00000 0.00000 0.00000 2.04386 R35 2.77977 -0.00000 0.00000 -0.00001 -0.00001 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00001 -0.00001 2.64842 R38 2.61813 -0.00000 -0.00000 0.00000 0.00000 2.61813 R39 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04927 0.00000 -0.00000 0.00000 0.00000 2.04927 R42 2.64812 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70180 0.00000 -0.00000 0.00001 0.00001 2.70181 R44 2.61688 0.00000 -0.00000 0.00001 0.00001 2.61689 R45 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R46 2.04881 0.00000 -0.00000 0.00000 0.00000 2.04881 A1 1.55454 0.00000 -0.00000 0.00001 0.00000 1.55454 A2 1.90345 -0.00000 0.00001 -0.00001 -0.00001 1.90344 A3 1.78706 -0.00000 -0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 -0.00000 -0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 -0.00000 0.00001 0.00001 1.91591 A6 2.11123 0.00000 -0.00000 0.00001 0.00000 2.11123 A7 2.25522 -0.00000 0.00000 -0.00001 -0.00001 2.25521 A8 1.95807 -0.00000 -0.00000 -0.00000 -0.00001 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 -0.00000 -0.00000 0.00000 -0.00000 2.12097 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21641 -0.00000 -0.00000 -0.00000 -0.00001 2.21640 A14 2.14130 0.00000 0.00000 0.00001 0.00001 2.14131 A15 1.95696 -0.00000 -0.00000 0.00000 0.00000 1.95696 A16 1.87790 0.00000 0.00000 -0.00001 -0.00000 1.87789 A17 1.90989 -0.00000 -0.00000 -0.00001 -0.00001 1.90988 A18 1.92139 -0.00000 0.00000 -0.00001 -0.00001 1.92138 A19 1.88351 0.00000 -0.00000 0.00002 0.00001 1.88352 A20 1.91418 0.00000 0.00000 0.00000 0.00001 1.91418 A21 1.83768 0.00000 0.00000 0.00002 0.00002 1.83770 A22 1.95212 -0.00000 -0.00000 -0.00001 -0.00001 1.95211 A23 1.95753 0.00000 0.00001 0.00001 0.00002 1.95755 A24 1.93230 -0.00000 0.00001 -0.00004 -0.00004 1.93226 A25 1.94542 -0.00000 0.00001 -0.00004 -0.00003 1.94539 A26 1.84120 0.00000 -0.00002 0.00006 0.00004 1.84123 A27 2.09304 -0.00000 -0.00000 -0.00001 -0.00001 2.09302 A28 2.12355 0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06505 0.00000 0.00000 0.00001 0.00001 2.06506 A30 2.07736 -0.00000 -0.00000 -0.00000 -0.00000 2.07736 A31 2.13643 0.00000 0.00000 0.00001 0.00001 2.13644 A32 2.06750 -0.00000 0.00000 -0.00001 -0.00001 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 -0.00000 -0.00000 -0.00000 -0.00000 2.09037 A35 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A36 2.06521 -0.00000 0.00000 -0.00002 -0.00001 2.06520 A37 2.06819 0.00000 -0.00000 0.00002 0.00002 2.06820 A38 2.14784 -0.00000 -0.00000 -0.00000 -0.00000 2.14784 A39 2.10006 0.00000 -0.00000 0.00003 0.00002 2.10008 A40 2.05592 0.00000 -0.00000 0.00002 0.00002 2.05594 A41 2.09798 0.00000 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A60 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 A61 2.08965 0.00000 -0.00000 0.00000 0.00000 2.08965 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09332 -0.00000 -0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 -0.00000 0.00000 0.00000 2.09235 A66 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A68 2.09297 -0.00000 -0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 -0.00000 0.00000 0.00000 2.10096 A70 2.10606 -0.00000 -0.00000 -0.00000 -0.00000 2.10606 A71 2.07765 -0.00000 -0.00000 0.00000 0.00000 2.07765 A72 2.09948 0.00000 0.00000 -0.00000 0.00000 2.09948 A73 3.14097 0.00000 -0.00000 0.00001 0.00000 3.14098 A74 3.14140 0.00000 -0.00000 0.00002 0.00001 3.14142 D1 -0.00527 0.00000 0.00003 0.00005 0.00008 -0.00519 D2 3.08325 0.00000 0.00001 0.00007 0.00008 3.08332 D3 -0.00025 -0.00000 -0.00003 -0.00005 -0.00008 -0.00032 D4 3.13411 -0.00000 -0.00002 -0.00002 -0.00004 3.13407 D5 -2.86994 0.00000 0.00001 0.00006 0.00007 -2.86986 D6 -0.77015 -0.00000 0.00002 0.00002 0.00003 -0.77012 D7 1.29450 0.00000 -0.00001 0.00009 0.00008 1.29458 D8 0.00256 0.00000 0.00001 0.00002 0.00003 0.00259 D9 3.13698 -0.00000 -0.00000 -0.00000 -0.00000 3.13697 D10 -0.00541 -0.00000 -0.00000 -0.00003 -0.00003 -0.00544 D11 3.13669 -0.00000 -0.00000 -0.00001 -0.00001 3.13668 D12 -0.00463 0.00000 0.00001 -0.00001 0.00000 -0.00463 D13 -3.10618 0.00000 -0.00000 0.00003 0.00003 -3.10615 D14 0.00126 -0.00000 -0.00001 -0.00001 -0.00002 0.00124 D15 -3.13329 0.00000 -0.00000 0.00001 0.00001 -3.13327 D16 0.00667 0.00000 -0.00000 0.00002 0.00002 0.00669 D17 -3.13540 -0.00000 -0.00000 0.00001 0.00000 -3.13540 D18 3.10395 -0.00000 0.00001 -0.00002 -0.00001 3.10393 D19 -0.03813 -0.00000 0.00001 -0.00003 -0.00003 -0.03816 D20 1.78254 -0.00000 0.00000 -0.00000 -0.00000 1.78254 D21 -0.33264 0.00000 -0.00000 0.00001 0.00001 -0.33263 D22 -2.41138 0.00000 -0.00001 0.00002 0.00001 -2.41137 D23 -1.31041 0.00000 -0.00001 0.00004 0.00003 -1.31038 D24 2.85759 0.00000 -0.00001 0.00006 0.00004 2.85764 D25 0.77885 0.00000 -0.00002 0.00006 0.00004 0.77890 D26 0.00952 -0.00000 -0.00002 -0.00003 -0.00005 0.00947 D27 -3.08125 -0.00000 0.00000 -0.00005 -0.00005 -3.08130 D28 -0.00990 -0.00000 -0.00001 -0.00000 -0.00001 -0.00991 D29 -3.14152 0.00000 0.00001 0.00001 0.00002 -3.14150 D30 1.14583 -0.00000 -0.00002 0.00003 0.00000 1.14583 D31 -0.96697 0.00000 -0.00003 0.00005 0.00003 -0.96694 D32 -3.01073 0.00000 -0.00001 0.00003 0.00002 -3.01071 D33 -3.04740 -0.00000 -0.00002 0.00001 -0.00001 -3.04741 D34 1.12299 0.00000 -0.00002 0.00004 0.00002 1.12300 D35 -0.92078 0.00000 -0.00000 0.00001 0.00001 -0.92076 D36 -0.95879 -0.00000 -0.00002 0.00002 0.00000 -0.95878 D37 -3.07158 0.00000 -0.00002 0.00005 0.00003 -3.07155 D38 1.16784 0.00000 -0.00000 0.00002 0.00002 1.16786 D39 -0.04693 0.00000 0.00002 -0.00006 -0.00004 -0.04697 D40 -3.12779 0.00000 0.00003 -0.00007 -0.00004 -3.12783 D41 1.99666 0.00000 0.00003 -0.00007 -0.00005 1.99662 D42 -1.08420 0.00000 0.00003 -0.00008 -0.00005 -1.08425 D43 -2.17965 -0.00000 0.00003 -0.00010 -0.00007 -2.17972 D44 1.02268 -0.00000 0.00003 -0.00011 -0.00008 1.02260 D45 0.09481 0.00000 -0.00002 0.00002 0.00000 0.09482 D46 -3.03371 0.00000 -0.00001 0.00000 -0.00000 -3.03372 D47 -1.96086 -0.00000 -0.00003 0.00001 -0.00002 -1.96088 D48 1.19379 -0.00000 -0.00002 0.00000 -0.00002 1.19377 D49 2.22405 0.00000 -0.00003 0.00005 0.00002 2.22407 D50 -0.90448 0.00000 -0.00002 0.00003 0.00001 -0.90447 D51 -3.10618 -0.00000 0.00001 -0.00003 -0.00002 -3.10620 D52 -0.03181 -0.00000 -0.00000 -0.00002 -0.00003 -0.03183 D53 -0.02330 -0.00000 0.00001 -0.00002 -0.00001 -0.02331 D54 3.05107 -0.00000 -0.00001 -0.00002 -0.00002 3.05105 D55 0.06028 -0.00000 -0.00001 -0.00000 -0.00002 0.06026 D56 -3.12381 -0.00000 -0.00001 0.00004 0.00003 -3.12377 D57 -3.02153 -0.00000 -0.00001 -0.00001 -0.00002 -3.02154 D58 0.07758 -0.00000 -0.00001 0.00004 0.00003 0.07761 D59 3.14014 -0.00000 0.00001 -0.00003 -0.00002 3.14012 D60 -0.06259 0.00000 -0.00000 0.00000 0.00000 -0.06259 D61 0.06309 0.00000 0.00002 -0.00003 -0.00001 0.06308 D62 -3.13963 0.00000 0.00001 0.00000 0.00001 -3.13962 D63 -3.10827 0.00000 -0.00001 0.00002 0.00002 -3.10825 D64 0.09831 -0.00000 -0.00000 0.00001 0.00001 0.09831 D65 0.09529 -0.00000 0.00000 -0.00001 -0.00001 0.09529 D66 -2.98132 -0.00000 0.00000 -0.00002 -0.00002 -2.98133 D67 -0.04090 0.00000 -0.00000 0.00003 0.00002 -0.04088 D68 3.03254 0.00000 -0.00001 0.00004 0.00003 3.03257 D69 3.05300 0.00000 0.00001 0.00001 0.00001 3.05301 D70 -0.04510 -0.00000 0.00001 -0.00004 -0.00004 -0.04514 D71 0.08478 0.00000 0.00004 -0.00007 -0.00003 0.08475 D72 -3.11441 -0.00000 0.00002 -0.00005 -0.00003 -3.11444 D73 -3.06967 0.00000 0.00003 -0.00006 -0.00003 -3.06970 D74 0.01433 0.00000 0.00001 -0.00004 -0.00002 0.01430 D75 0.00580 0.00000 0.00003 0.00004 0.00007 0.00587 D76 3.13680 0.00000 0.00001 0.00002 0.00004 3.13683 D77 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D96 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D97 3.13886 0.00000 -0.00000 -0.00000 -0.00001 3.13886 D98 -0.00203 -0.00000 -0.00000 -0.00000 -0.00001 -0.00203 D99 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000507 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-2.377829D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196495 5.350174 7.723159 2 9 0 -0.349617 7.412109 1.489496 3 9 0 2.971616 10.154678 4.811075 4 8 0 2.745383 5.923717 5.047987 5 1 0 1.798695 5.737130 4.995771 6 7 0 5.143372 6.097643 1.607938 7 7 0 4.904000 8.155719 2.514977 8 7 0 4.750588 7.200077 3.456593 9 7 0 1.891767 7.720052 8.748324 10 7 0 -0.117210 9.163212 15.934812 11 6 0 5.137786 7.444213 1.428299 12 6 0 4.891457 5.983086 2.897720 13 6 0 4.430334 7.545377 4.817232 14 6 0 2.935147 7.315211 5.140250 15 6 0 2.024726 8.095409 4.133494 16 6 0 1.202073 7.392429 3.248076 17 6 0 0.435120 8.101087 2.335568 18 6 0 0.406631 9.497996 2.326473 19 6 0 1.253163 10.175436 3.179045 20 6 0 2.059821 9.487315 4.041095 21 6 0 2.584504 7.837496 6.475181 22 6 0 2.216652 7.116225 7.597397 23 6 0 1.753643 5.498229 9.345078 24 6 0 1.639260 6.840777 9.727391 25 6 0 1.264630 7.316676 11.067901 26 6 0 1.062249 6.429284 12.132857 27 6 0 0.706609 6.900089 13.386389 28 6 0 0.548706 8.276679 13.592323 29 6 0 0.750980 9.173244 12.534515 30 6 0 1.105912 8.692039 11.285465 31 6 0 0.181434 8.766128 14.884488 32 1 0 5.317125 7.915575 0.471454 33 1 0 4.803001 5.067282 3.463904 34 1 0 1.185688 6.309784 3.205779 35 1 0 -0.324505 9.998916 1.692859 36 1 0 2.602242 8.914891 6.603844 37 1 0 1.589006 4.616063 9.948784 38 1 0 1.185147 5.360367 11.995477 39 1 0 0.551915 6.208785 14.207458 40 1 0 0.628438 10.238504 12.697344 41 1 0 1.264085 9.377132 10.460188 42 1 0 4.686403 8.593214 4.959636 43 1 0 5.020533 6.926547 5.497899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042217 0.000000 3 F 5.671359 5.439225 0.000000 4 O 2.790479 4.945422 4.243624 0.000000 5 H 2.783276 4.440132 4.574341 0.966312 0.000000 6 N 6.829256 5.649317 5.606795 4.196969 4.774333 7 N 6.505907 5.404171 3.605830 4.007194 4.652616 8 N 5.305574 5.470514 3.705271 2.860503 3.636338 9 N 2.600028 7.603237 4.753462 4.200949 4.245267 10 N 9.344717 14.552922 11.587121 11.713741 11.622020 11 C 7.256821 5.487838 4.845832 4.597569 5.175955 12 C 5.563116 5.611957 4.974826 3.038554 3.745329 13 C 4.272396 5.825764 2.989373 2.349912 3.197993 14 C 3.328423 4.911932 2.858717 1.407401 1.950061 15 C 4.522335 3.618720 2.365652 2.464120 2.521129 16 C 5.018571 2.345364 3.633768 2.789014 2.480002 17 C 6.300485 1.344002 4.096241 4.175581 3.811078 18 C 7.037916 2.371364 3.630926 5.064767 4.817375 19 C 6.694925 3.613787 2.370029 4.878195 4.826662 20 C 5.540055 4.077074 1.367338 3.766040 3.878593 21 C 2.809764 5.800610 2.878964 2.392763 2.686575 22 C 1.770638 6.631722 4.191152 2.863759 2.974062 23 C 1.687797 8.354449 6.612349 4.430528 4.356097 24 C 2.559170 8.493819 6.076782 4.895030 4.861243 25 C 3.990339 9.713946 7.079260 6.353922 6.296901 26 C 4.679362 10.781486 8.434022 7.299583 7.208288 27 C 6.057571 11.954658 9.447677 8.639377 8.540936 28 C 6.762154 12.166877 9.300950 9.130580 9.050551 29 C 6.313044 11.238566 8.096046 8.401498 8.350883 30 C 5.004744 9.985880 6.894773 7.018376 6.983673 31 C 8.186198 13.473722 10.544516 10.555088 10.467907 32 H 8.301015 5.779433 5.417316 5.614803 6.131428 33 H 5.001515 5.995497 5.572292 2.734336 3.438192 34 H 4.727506 2.553020 4.533181 2.444469 1.976811 35 H 8.020647 2.594910 4.540039 6.106418 5.794828 36 H 3.758285 6.093307 2.210776 3.374656 3.650994 37 H 2.421026 9.117878 7.680099 5.202401 5.082627 38 H 4.390401 10.813916 8.820006 7.142780 7.036637 39 H 6.744478 12.806534 10.474590 9.422763 9.307636 40 H 7.148223 11.600042 8.227438 9.033908 8.997005 41 H 4.957530 9.324091 5.952538 6.588796 6.587509 42 H 4.934979 6.228834 2.323948 3.301754 4.061697 43 H 3.925803 6.718749 3.884665 2.526737 3.470891 6 7 8 9 10 6 N 0.000000 7 N 2.261791 0.000000 8 N 2.187960 1.350344 0.000000 9 N 8.011882 6.936711 6.037022 0.000000 10 N 15.566977 14.363829 13.537182 7.600284 0.000000 11 C 1.358511 1.319760 2.079303 8.012208 15.524460 12 C 1.319137 2.206124 1.346569 6.800349 14.323607 13 C 3.592203 2.428427 1.439837 4.682768 12.120154 14 C 4.340042 3.387462 2.478665 3.777662 11.369018 15 C 4.482796 3.303551 2.947903 4.631978 12.041562 16 C 4.460983 3.850236 3.559837 5.552994 12.877478 17 C 5.168257 4.472814 4.548822 6.587143 13.651836 18 C 5.874981 4.697187 5.042575 6.826923 13.622532 19 C 5.850684 4.224791 4.600193 6.119935 12.869038 20 C 5.188296 3.491638 3.579570 5.030851 12.095661 21 C 5.767577 4.600493 3.769627 2.379255 9.926803 22 C 6.743650 5.842378 4.855318 1.339698 8.896605 23 C 8.468348 7.977298 6.822919 2.304711 7.768963 24 C 8.874490 8.025367 7.009448 1.339947 6.856455 25 C 10.296679 9.332819 8.372425 2.436484 5.385722 26 C 11.293337 10.499678 9.459149 3.716079 4.829115 27 C 12.611927 11.721019 10.725884 4.856808 3.506404 28 C 13.018627 11.903395 11.024876 5.057467 2.591649 29 C 12.171381 10.893763 10.114292 4.212886 3.509398 30 C 10.802153 9.572595 8.763609 2.828324 4.830576 31 C 14.422497 13.254434 12.406710 6.455387 1.161915 32 H 2.150967 2.098649 3.121532 8.959792 16.437885 33 H 2.149909 3.232508 2.133451 6.590718 14.018155 34 H 4.273332 4.208388 3.682939 5.762570 13.109840 35 H 6.717501 5.604509 6.058121 7.738519 14.267958 36 H 6.273222 4.753237 4.178656 2.555623 9.722348 37 H 9.186856 8.875801 7.669502 3.341784 7.708455 38 H 11.140561 10.560480 9.434481 4.075712 5.628155 39 H 13.410509 12.627165 11.584153 5.820763 3.487137 40 H 12.669108 11.238284 10.564830 4.851120 3.491911 41 H 10.206187 8.824239 8.120690 2.463814 5.650244 42 H 4.203638 2.493011 2.050387 4.788168 11.993919 43 H 3.979192 3.228353 2.077166 4.580839 11.846022 11 12 13 14 15 11 C 0.000000 12 C 2.086808 0.000000 13 C 3.463464 2.517521 0.000000 14 C 4.318199 3.260467 1.546901 0.000000 15 C 4.175317 3.769242 2.560661 1.565609 0.000000 16 C 4.336370 3.964915 3.592675 2.567067 1.398179 17 C 4.834221 4.965973 4.735949 3.838487 2.399879 18 C 5.235319 5.726654 5.119256 4.367526 2.801929 19 C 5.061125 5.558069 4.437938 3.854385 2.415119 20 C 4.524912 4.648127 3.161146 2.586962 1.395411 21 C 5.669650 4.643177 2.498242 1.475727 2.421439 22 C 6.833620 5.524992 3.579647 2.567761 3.604755 23 C 8.826929 7.186751 5.644190 4.730534 5.829189 24 C 9.026557 7.612938 5.691767 4.790226 5.745813 25 C 10.389395 9.037931 7.010339 6.158545 7.019271 26 C 11.499027 10.007481 8.130684 7.293089 8.227523 27 C 12.764298 11.329873 9.365520 8.552047 9.422435 28 C 13.027514 11.768372 9.623100 8.834990 9.575016 29 C 12.065722 10.963050 8.703106 7.930827 8.565122 30 C 10.722723 9.592864 7.362381 6.557852 7.235391 31 C 14.400760 13.176200 10.995137 10.229284 10.928470 32 H 1.081618 3.130890 4.450756 5.275596 4.927755 33 H 3.147311 1.080318 2.848039 3.369303 4.163738 34 H 4.479447 3.732875 3.827689 2.795295 2.180160 35 H 6.035986 6.692148 6.195971 5.450882 3.885734 36 H 5.947953 5.250842 2.899909 2.193606 2.666028 37 H 9.653545 7.905216 6.556436 5.676222 6.790677 38 H 11.473055 9.843459 8.175127 7.340166 8.366368 39 H 13.633172 12.115805 10.247192 9.440245 10.354384 40 H 12.455266 11.502805 9.154426 8.424738 8.937673 41 H 10.015824 9.048110 6.724835 5.945225 6.499880 42 H 3.740894 3.332613 1.088032 2.175502 2.831049 43 H 4.104067 2.769063 1.092974 2.151234 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386753 0.000000 18 C 2.432178 1.397228 0.000000 19 C 2.784332 2.384024 1.379282 0.000000 20 C 2.398574 2.733150 2.381823 1.366507 0.000000 21 C 3.538842 4.671802 4.971133 4.254756 2.986966 22 C 4.474623 5.641866 6.060663 5.459755 4.277142 23 C 6.408249 7.592537 8.189834 7.755432 6.643703 24 C 6.517436 7.594563 7.959508 7.358659 6.286095 25 C 7.820442 8.806647 9.050242 8.390870 7.397297 26 C 8.937926 9.958669 10.296212 9.707773 8.707658 27 C 10.162345 11.119206 11.364895 10.733895 9.790783 28 C 10.402510 11.258697 11.332747 10.608388 9.745515 29 C 9.466400 10.260010 10.219010 9.422389 8.599412 30 C 8.142349 8.994434 9.022311 8.242342 7.350055 31 C 11.761583 12.569090 12.581338 11.838587 11.028491 32 H 4.991690 5.229083 5.482527 5.380874 5.081607 33 H 4.291804 5.436498 6.344528 6.227017 5.234011 34 H 1.083595 2.128236 3.397764 3.866334 3.399790 35 H 3.397487 2.142862 1.089472 2.174613 3.385405 36 H 3.942023 4.855603 4.843204 3.890790 2.681338 37 H 7.263430 8.452095 9.128576 8.766344 7.671476 38 H 8.980344 10.069157 10.545884 10.045845 9.003829 39 H 11.042271 12.022322 12.328739 11.741038 10.787839 40 H 9.885234 10.581698 10.399640 9.538988 8.805895 41 H 7.480471 8.265889 8.179679 7.324784 6.469164 42 H 4.063481 5.020092 5.105743 4.178644 2.922680 43 H 4.456388 5.692618 6.161037 5.488666 4.176796 21 22 23 24 25 21 C 0.000000 22 C 1.383805 0.000000 23 C 3.794577 2.426248 0.000000 24 C 3.530412 2.223989 1.400600 0.000000 25 C 4.806912 3.604293 2.552255 1.470985 0.000000 26 C 6.025746 4.730215 3.019370 2.507695 1.400911 27 C 7.222881 5.986599 4.403826 3.776456 2.420809 28 C 7.415596 6.329916 5.216392 4.264835 2.794075 29 C 6.470052 5.545689 4.968257 3.756247 2.421082 30 C 5.104441 4.161585 3.792767 2.477747 1.401481 31 C 8.795087 7.743771 6.620881 5.694549 4.223809 32 H 6.596821 7.812231 9.863223 10.017697 11.360726 33 H 4.654417 5.288962 6.638713 7.237804 8.683352 34 H 3.870347 4.582526 6.218697 6.558895 7.926729 35 H 6.000390 7.044924 9.117640 8.853470 9.879837 36 H 1.085196 2.090700 4.461846 3.871153 4.926591 37 H 4.840926 3.489093 1.081565 2.236267 2.941250 38 H 6.210317 4.846663 2.714186 2.746278 2.166532 39 H 8.159180 6.876606 5.058831 4.653250 3.404732 40 H 6.950277 6.187125 5.913880 4.624601 3.405422 41 H 4.471495 3.770233 4.065590 2.666617 2.148207 42 H 2.699252 3.903710 6.116545 5.923479 7.116810 43 H 2.778335 3.507936 5.245327 5.415623 6.729334 26 27 28 29 30 26 C 0.000000 27 C 1.385453 0.000000 28 C 2.409696 1.400836 0.000000 29 C 2.790616 2.427940 1.401321 0.000000 30 C 2.416617 2.790055 2.409273 1.384796 0.000000 31 C 3.715932 2.449941 1.429734 2.452040 3.716600 32 H 12.502053 13.750767 13.965150 12.959508 11.630995 33 H 9.539340 10.890147 11.444829 10.749594 9.379986 34 H 8.928731 10.208957 10.590312 9.767994 8.423944 35 H 11.120203 12.141028 12.055117 10.926112 9.786323 36 H 6.254582 7.325009 7.311850 6.218261 4.919984 37 H 2.887112 4.220489 5.268558 5.306241 4.316674 38 H 1.084694 2.129408 3.385240 3.875190 3.407409 39 H 2.147797 1.084429 2.157449 3.409748 3.874468 40 H 3.875176 3.409678 2.157800 1.084577 2.147775 41 H 3.395345 3.874167 3.396032 2.146551 1.084183 42 H 8.322991 9.471832 9.578310 8.555863 7.269512 43 H 7.741960 8.991046 9.345576 8.531747 7.206743 31 32 33 34 35 31 C 0.000000 32 H 15.324305 0.000000 33 H 12.863517 4.163154 0.000000 34 H 11.976410 5.208058 3.833458 0.000000 35 H 13.258764 6.136785 7.331367 4.263720 0.000000 36 H 8.628528 6.780519 5.432003 4.509996 5.818827 37 H 6.600414 10.705393 7.251692 6.964156 10.039768 38 H 4.577449 12.506215 9.271596 8.840824 11.399084 39 H 2.671260 14.638926 11.610284 11.020381 13.105281 40 H 2.674191 13.298578 11.376507 10.287623 11.048267 41 H 4.595638 10.878331 8.946883 7.876625 8.931758 42 H 10.900795 4.582661 3.831841 4.532668 6.144674 43 H 10.719561 5.131402 2.764293 4.510017 7.244806 36 37 38 39 40 36 H 0.000000 37 H 5.540324 0.000000 38 H 6.611543 2.214958 0.000000 39 H 8.327172 4.663542 2.452276 0.000000 40 H 6.540534 6.331596 4.959714 4.304060 0.000000 41 H 4.108006 4.799467 4.300900 4.958592 2.480096 42 H 2.674065 7.092475 8.497832 10.406811 8.890792 43 H 3.320355 6.076520 7.705947 9.815302 9.060440 41 42 43 41 H 0.000000 42 H 6.525554 0.000000 43 H 6.688840 1.783017 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169450 0.0584906 0.0554069 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4963550669 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000037 0.000018 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37023507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1710 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1731 545. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 6 cycles NFock= 6 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 0.000000828 0.000001458 -0.000002188 2 9 -0.000001898 -0.000000938 0.000001058 3 9 -0.000002373 0.000000762 -0.000001734 4 8 0.000004531 0.000005560 -0.000000102 5 1 -0.000004271 -0.000001176 -0.000000572 6 7 -0.000002115 0.000002163 -0.000000170 7 7 -0.000000468 0.000001359 0.000001852 8 7 -0.000001026 0.000001986 -0.000000537 9 7 -0.000001199 0.000001082 0.000005174 10 7 0.000001731 -0.000000267 -0.000001350 11 6 -0.000001192 -0.000004422 -0.000000487 12 6 0.000000710 0.000000373 -0.000000386 13 6 0.000001649 0.000003362 -0.000003348 14 6 -0.000001496 -0.000010615 0.000002392 15 6 -0.000003908 0.000005916 -0.000005889 16 6 -0.000000399 -0.000004278 0.000002900 17 6 -0.000000117 0.000001626 0.000001928 18 6 -0.000001640 -0.000002246 -0.000000625 19 6 -0.000003799 -0.000002543 -0.000002706 20 6 0.000001480 -0.000001422 0.000004499 21 6 0.000000708 0.000003351 0.000003326 22 6 0.000001552 -0.000004200 -0.000003501 23 6 0.000001090 -0.000001201 0.000004134 24 6 0.000001500 0.000002051 -0.000004763 25 6 0.000001429 -0.000000850 0.000000086 26 6 0.000000626 0.000001867 0.000003029 27 6 0.000002524 -0.000000764 -0.000002917 28 6 0.000000890 0.000001415 0.000000595 29 6 0.000001283 -0.000001946 -0.000000721 30 6 0.000000159 0.000002004 0.000001213 31 6 0.000001491 0.000001140 0.000002397 32 1 -0.000001594 0.000000512 -0.000000655 33 1 0.000000172 -0.000000740 -0.000001300 34 1 0.000000107 -0.000001133 -0.000001530 35 1 -0.000001052 -0.000000298 0.000000080 36 1 -0.000000337 -0.000000563 0.000000220 37 1 0.000001505 0.000000383 0.000000787 38 1 0.000001958 -0.000000475 0.000000093 39 1 0.000001972 0.000000077 0.000001125 40 1 0.000000373 0.000000882 0.000000299 41 1 0.000000388 0.000000026 -0.000000105 42 1 -0.000001934 0.000000927 -0.000000453 43 1 0.000000161 -0.000000203 -0.000001150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010615 RMS 0.000002303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004631 RMS 0.000001036 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.86D-09 DEPred=-2.38D-09 R= 1.20D+00 Trust test= 1.20D+00 RLast= 4.75D-04 DXMaxT set to 1.23D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00065 0.00266 0.00316 0.00607 0.01122 Eigenvalues --- 0.01217 0.01506 0.01543 0.01719 0.01796 Eigenvalues --- 0.01819 0.01868 0.02025 0.02040 0.02074 Eigenvalues --- 0.02075 0.02137 0.02142 0.02162 0.02178 Eigenvalues --- 0.02181 0.02208 0.02214 0.02215 0.02280 Eigenvalues --- 0.02322 0.02330 0.02398 0.02466 0.02532 Eigenvalues --- 0.02577 0.02745 0.03901 0.04431 0.04851 Eigenvalues --- 0.05533 0.06260 0.06447 0.07086 0.07375 Eigenvalues --- 0.07655 0.08369 0.09505 0.11943 0.12841 Eigenvalues --- 0.15446 0.15750 0.15924 0.15972 0.15987 Eigenvalues --- 0.16002 0.16005 0.16011 0.16032 0.16134 Eigenvalues --- 0.16321 0.16536 0.19176 0.21354 0.22044 Eigenvalues --- 0.22498 0.22989 0.23525 0.23661 0.23854 Eigenvalues --- 0.23939 0.24143 0.24348 0.24911 0.24999 Eigenvalues --- 0.25032 0.25112 0.25492 0.25869 0.26354 Eigenvalues --- 0.27932 0.28229 0.32233 0.32721 0.34348 Eigenvalues --- 0.34647 0.34881 0.34959 0.35207 0.35321 Eigenvalues --- 0.35372 0.35403 0.35453 0.35532 0.35757 Eigenvalues --- 0.35839 0.35874 0.36599 0.37524 0.39874 Eigenvalues --- 0.40780 0.41096 0.41263 0.41855 0.42480 Eigenvalues --- 0.43414 0.44200 0.44704 0.45576 0.46352 Eigenvalues --- 0.46464 0.46691 0.46923 0.47600 0.48964 Eigenvalues --- 0.49449 0.51301 0.51630 0.52360 0.52847 Eigenvalues --- 0.54200 0.54897 0.55458 0.56520 0.57869 Eigenvalues --- 0.60914 0.67311 1.26961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-8.35822465D-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: 0.78844 0.21156 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010603 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 3.34602 -0.00000 0.00000 -0.00002 -0.00001 3.34601 R2 3.18947 0.00000 0.00000 0.00001 0.00001 3.18948 R3 2.53980 -0.00000 -0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00002 -0.00001 2.58388 R5 1.82607 0.00000 -0.00000 0.00001 0.00001 1.82608 R6 2.65960 -0.00000 0.00001 -0.00002 -0.00002 2.65958 R7 2.56721 -0.00000 0.00000 -0.00001 -0.00001 2.56721 R8 2.49281 -0.00000 -0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49398 0.00000 -0.00000 0.00000 0.00000 2.49399 R11 2.54465 0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72090 -0.00000 -0.00000 -0.00000 -0.00000 2.72090 R13 2.53166 0.00000 -0.00000 0.00001 0.00001 2.53167 R14 2.53213 -0.00000 0.00000 -0.00001 -0.00000 2.53213 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 -0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04151 R18 2.92322 0.00000 -0.00000 0.00002 0.00001 2.92323 R19 2.05608 0.00000 -0.00000 0.00000 0.00000 2.05609 R20 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R21 2.95857 0.00000 -0.00000 0.00002 0.00002 2.95859 R22 2.78872 0.00000 0.00000 -0.00000 0.00000 2.78872 R23 2.64218 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63695 -0.00000 0.00000 -0.00001 -0.00001 2.63694 R25 2.62058 0.00000 -0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 -0.00000 0.00000 0.00000 2.04770 R27 2.64038 -0.00000 0.00000 -0.00001 -0.00001 2.64037 R28 2.60647 -0.00000 0.00000 -0.00001 -0.00001 2.60646 R29 2.05880 0.00000 -0.00000 0.00000 -0.00000 2.05880 R30 2.58232 0.00000 -0.00000 0.00001 0.00001 2.58233 R31 2.61501 -0.00000 -0.00000 0.00000 0.00000 2.61501 R32 2.05072 -0.00000 -0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 0.00000 -0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 -0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64841 R38 2.61813 -0.00000 -0.00000 -0.00000 -0.00000 2.61812 R39 2.04977 0.00000 -0.00000 0.00000 0.00000 2.04978 R40 2.64720 0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04927 0.00000 -0.00000 0.00000 0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 0.00000 -0.00000 0.00001 0.00000 2.70181 R44 2.61689 -0.00000 -0.00000 0.00000 0.00000 2.61689 R45 2.04955 0.00000 -0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 -0.00000 0.00000 0.00000 2.04881 A1 1.55454 -0.00000 -0.00000 0.00000 0.00000 1.55455 A2 1.90344 0.00000 0.00000 -0.00001 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 -0.00000 0.00000 0.00000 1.91591 A6 2.11123 0.00000 -0.00000 0.00001 0.00000 2.11124 A7 2.25521 -0.00000 0.00000 -0.00001 -0.00001 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 0.00000 -0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 -0.00000 0.00000 -0.00000 -0.00000 2.12097 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21640 -0.00000 0.00000 -0.00001 -0.00001 2.21639 A14 2.14131 0.00000 -0.00000 0.00001 0.00001 2.14132 A15 1.95696 -0.00000 -0.00000 0.00000 0.00000 1.95696 A16 1.87789 0.00000 0.00000 0.00001 0.00001 1.87790 A17 1.90988 -0.00000 0.00000 -0.00001 -0.00001 1.90986 A18 1.92138 -0.00000 0.00000 -0.00001 -0.00000 1.92138 A19 1.88352 0.00000 -0.00000 0.00001 0.00000 1.88353 A20 1.91418 0.00000 -0.00000 0.00001 0.00001 1.91419 A21 1.83770 0.00000 -0.00000 0.00001 0.00001 1.83771 A22 1.95211 -0.00000 0.00000 -0.00001 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0.00000 0.00001 -0.00005 -0.00004 -3.12787 D41 1.99662 0.00000 0.00001 -0.00006 -0.00005 1.99657 D42 -1.08425 0.00000 0.00001 -0.00006 -0.00005 -1.08430 D43 -2.17972 -0.00000 0.00002 -0.00008 -0.00006 -2.17979 D44 1.02260 -0.00000 0.00002 -0.00008 -0.00007 1.02253 D45 0.09482 0.00000 -0.00000 -0.00001 -0.00001 0.09481 D46 -3.03372 0.00000 0.00000 -0.00001 -0.00001 -3.03372 D47 -1.96088 -0.00000 0.00000 -0.00002 -0.00002 -1.96090 D48 1.19377 -0.00000 0.00000 -0.00002 -0.00001 1.19376 D49 2.22407 0.00000 -0.00000 0.00001 0.00000 2.22407 D50 -0.90447 0.00000 -0.00000 0.00001 0.00001 -0.90446 D51 -3.10620 0.00000 0.00000 -0.00000 -0.00000 -3.10620 D52 -0.03183 -0.00000 0.00001 -0.00003 -0.00002 -0.03186 D53 -0.02331 0.00000 0.00000 -0.00000 -0.00000 -0.02331 D54 3.05105 -0.00000 0.00000 -0.00003 -0.00002 3.05103 D55 0.06026 -0.00000 0.00000 -0.00001 -0.00000 0.06026 D56 -3.12377 -0.00000 -0.00001 0.00000 -0.00001 -3.12378 D57 -3.02154 0.00000 0.00000 -0.00001 -0.00000 -3.02155 D58 0.07761 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-0.00435 0.00000 0.00000 0.00001 0.00001 -0.00434 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 0.00000 -0.00203 D99 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 -0.00000 0.00000 -0.00000 3.14085 D105 -3.14050 0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000484 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-8.067097D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196483 5.350194 7.723144 2 9 0 -0.349498 7.412044 1.489362 3 9 0 2.971419 10.154767 4.811134 4 8 0 2.745382 5.923778 5.047970 5 1 0 1.798693 5.737175 4.995728 6 7 0 5.143379 6.097548 1.608039 7 7 0 4.903988 8.155683 2.514941 8 7 0 4.750586 7.200104 3.456620 9 7 0 1.891772 7.720059 8.748341 10 7 0 -0.117160 9.163178 15.934846 11 6 0 5.137782 7.444103 1.428311 12 6 0 4.891480 5.983077 2.897833 13 6 0 4.430300 7.545484 4.817230 14 6 0 2.935115 7.315265 5.140253 15 6 0 2.024691 8.095447 4.133472 16 6 0 1.202121 7.392428 3.248008 17 6 0 0.435163 8.101057 2.335480 18 6 0 0.406597 9.497959 2.326394 19 6 0 1.253043 10.175427 3.179022 20 6 0 2.059711 9.487354 4.041108 21 6 0 2.584481 7.837532 6.475193 22 6 0 2.216650 7.116240 7.597403 23 6 0 1.753652 5.498228 9.345075 24 6 0 1.639266 6.840774 9.727397 25 6 0 1.264647 7.316665 11.067912 26 6 0 1.062144 6.429258 12.132832 27 6 0 0.706516 6.900055 13.386369 28 6 0 0.548744 8.276653 13.592349 29 6 0 0.751137 9.173231 12.534577 30 6 0 1.106057 8.692035 11.285519 31 6 0 0.181481 8.766096 14.884521 32 1 0 5.317114 7.915402 0.471432 33 1 0 4.803036 5.067304 3.464072 34 1 0 1.185815 6.309782 3.205673 35 1 0 -0.324522 9.998856 1.692742 36 1 0 2.602202 8.914925 6.603877 37 1 0 1.589028 4.616054 9.948773 38 1 0 1.184930 5.360331 11.995415 39 1 0 0.551726 6.208738 14.207411 40 1 0 0.628695 10.238498 12.697440 41 1 0 1.264321 9.377141 10.460269 42 1 0 4.686310 8.593346 4.959567 43 1 0 5.020527 6.926724 5.497938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042250 0.000000 3 F 5.671354 5.439228 0.000000 4 O 2.790492 4.945393 4.243637 0.000000 5 H 2.783305 4.440103 4.574329 0.966317 0.000000 6 N 6.829147 5.649220 5.606983 4.196870 4.774226 7 N 6.505900 5.404066 3.606060 4.007146 4.652563 8 N 5.305548 5.470455 3.705426 2.860462 3.636301 9 N 2.600026 7.603351 4.753424 4.200955 4.245303 10 N 9.344722 14.553091 11.587042 11.713750 11.622060 11 C 7.256764 5.487714 4.846063 4.597489 5.175866 12 C 5.563019 5.611915 4.974973 3.038477 3.745259 13 C 4.272420 5.825717 2.989436 2.349919 3.197999 14 C 3.328424 4.911930 2.858743 1.407391 1.950053 15 C 4.522352 3.618720 2.365655 2.464111 2.521112 16 C 5.018597 2.345366 3.633772 2.788987 2.479977 17 C 6.300510 1.344004 4.096241 4.175555 3.811046 18 C 7.037937 2.371359 3.630929 5.064746 4.817340 19 C 6.694923 3.613776 2.370028 4.878172 4.826617 20 C 5.540053 4.077083 1.367331 3.766031 3.878566 21 C 2.809764 5.800671 2.878957 2.392762 2.686592 22 C 1.770631 6.631801 4.191136 2.863762 2.974091 23 C 1.687801 8.354529 6.612332 4.430545 4.356138 24 C 2.559169 8.493924 6.076744 4.895039 4.861279 25 C 3.990338 9.714072 7.079207 6.353929 6.296937 26 C 4.679364 10.781561 8.433979 7.299594 7.208310 27 C 6.057573 11.954751 9.447624 8.639386 8.540960 28 C 6.762156 12.167032 9.300881 9.130588 9.050591 29 C 6.313044 11.238770 8.095964 8.401502 8.350934 30 C 5.004742 9.986076 6.894695 7.018380 6.983725 31 C 8.186204 13.473889 10.544443 10.555098 10.467949 32 H 8.300961 5.779277 5.417569 5.614719 6.131331 33 H 5.001384 5.995489 5.572403 2.734268 3.438135 34 H 4.727558 2.553016 4.533189 2.444444 1.976815 35 H 8.020678 2.594915 4.540035 6.106401 5.794798 36 H 3.758280 6.093394 2.210760 3.374656 3.651008 37 H 2.421030 9.117954 7.680084 5.202419 5.082669 38 H 4.390403 10.813933 8.819980 7.142791 7.036642 39 H 6.744482 12.806597 10.474544 9.422775 9.307653 40 H 7.148223 11.600290 8.227344 9.033912 8.997064 41 H 4.957527 9.324334 5.952446 6.588797 6.587572 42 H 4.935041 6.228737 2.323988 3.301759 4.061693 43 H 3.925840 6.718734 3.884689 2.526788 3.470945 6 7 8 9 10 6 N 0.000000 7 N 2.261791 0.000000 8 N 2.187960 1.350342 0.000000 9 N 8.011829 6.936750 6.037009 0.000000 10 N 15.566913 14.363873 13.537161 7.600280 0.000000 11 C 1.358507 1.319761 2.079302 8.012215 15.524471 12 C 1.319139 2.206123 1.346569 6.800279 14.323520 13 C 3.592201 2.428428 1.439837 4.682759 12.120137 14 C 4.340023 3.387482 2.478672 3.777661 11.369011 15 C 4.482814 3.303577 2.947926 4.632019 12.041595 16 C 4.460912 3.850165 3.559791 5.553073 12.877574 17 C 5.168222 4.472761 4.548796 6.587235 13.651957 18 C 5.875026 4.697210 5.042597 6.827011 13.622642 19 C 5.850795 4.224899 4.600262 6.119977 12.869077 20 C 5.188412 3.491769 3.579657 5.030863 12.095655 21 C 5.767555 4.600536 3.769629 2.379254 9.926794 22 C 6.743586 5.842401 4.855300 1.339702 8.896605 23 C 8.468244 7.977306 6.822894 2.304713 7.768969 24 C 8.874411 8.025392 7.009427 1.339944 6.856458 25 C 10.296602 9.332850 8.372402 2.436477 5.385726 26 C 11.293263 10.499721 9.459147 3.716077 4.829119 27 C 12.611853 11.721064 10.725877 4.856804 3.506409 28 C 13.018558 11.903435 11.024855 5.057463 2.591650 29 C 12.171313 10.893791 10.114253 4.212878 3.509398 30 C 10.802081 9.572618 8.763567 2.828314 4.830577 31 C 14.422432 13.254478 12.406690 6.455384 1.161914 32 H 2.150965 2.098651 3.121531 8.959819 16.437927 33 H 2.149906 3.232511 2.133457 6.590604 14.018014 34 H 4.273148 4.208239 3.682830 5.762676 13.109976 35 H 6.717539 5.604518 6.058135 7.738628 14.268108 36 H 6.273244 4.753322 4.178683 2.555610 9.722322 37 H 9.186735 8.875799 7.669472 3.341786 7.708468 38 H 11.140484 10.560529 9.434494 4.075712 5.628161 39 H 13.410437 12.627218 11.584159 5.820761 3.487141 40 H 12.669044 11.238307 10.564780 4.851111 3.491907 41 H 10.206116 8.824250 8.120630 2.463801 5.650244 42 H 4.203649 2.493017 2.050392 4.788202 11.993948 43 H 3.979188 3.228342 2.077157 4.580787 11.845953 11 12 13 14 15 11 C 0.000000 12 C 2.086806 0.000000 13 C 3.463464 2.517516 0.000000 14 C 4.318201 3.260450 1.546907 0.000000 15 C 4.175342 3.769268 2.560651 1.565619 0.000000 16 C 4.336289 3.964879 3.592634 2.567063 1.398179 17 C 4.834168 4.965968 4.735912 3.838487 2.399877 18 C 5.235360 5.726701 5.119238 4.367534 2.801928 19 C 5.061257 5.558155 4.437937 3.854390 2.415105 20 C 4.525053 4.648220 3.161157 2.586972 1.395408 21 C 5.669670 4.643140 2.498235 1.475727 2.421475 22 C 6.833608 5.524919 3.579644 2.567759 3.604790 23 C 8.826886 7.186652 5.644207 4.730539 5.829220 24 C 9.026541 7.612849 5.691768 4.790225 5.745846 25 C 10.389386 9.037841 7.010331 6.158539 7.019304 26 C 11.499022 10.007402 8.130711 7.293092 8.227541 27 C 12.764297 11.329791 9.365537 8.552045 9.422455 28 C 13.027518 11.768284 9.623086 8.834984 9.575051 29 C 12.065724 10.962954 8.703059 7.930815 8.565169 30 C 10.722719 9.592766 7.362332 6.557838 7.235439 31 C 14.400770 13.176113 10.995121 10.229280 10.928506 32 H 1.081619 3.130889 4.450757 5.275602 4.927778 33 H 3.147309 1.080319 2.848042 3.369279 4.163765 34 H 4.479257 3.732754 3.827631 2.795290 2.180166 35 H 6.036014 6.692190 6.195950 5.450893 3.885735 36 H 5.948022 5.250837 2.899899 2.193613 2.666076 37 H 9.653486 7.905106 6.556456 5.676227 6.790707 38 H 11.473048 9.843389 8.175185 7.340174 8.366373 39 H 13.633174 12.115731 10.247230 9.440249 10.354397 40 H 12.455272 11.502706 9.154356 8.424722 8.937730 41 H 10.015818 9.048005 6.724751 5.945205 6.499944 42 H 3.740904 3.332619 1.088033 2.175506 2.830998 43 H 4.104058 2.769055 1.092975 2.151243 3.493238 16 17 18 19 20 16 C 0.000000 17 C 1.386755 0.000000 18 C 2.432178 1.397223 0.000000 19 C 2.784320 2.384010 1.379279 0.000000 20 C 2.398579 2.733157 2.381836 1.366510 0.000000 21 C 3.538892 4.671856 4.971190 4.254788 2.986983 22 C 4.474682 5.641932 6.060727 5.459785 4.277154 23 C 6.408307 7.592599 8.189889 7.755450 6.643708 24 C 6.517507 7.594644 7.959582 7.358688 6.286099 25 C 7.820521 8.806742 9.050328 8.390902 7.397297 26 C 8.937974 9.958721 10.296256 9.707777 8.707645 27 C 10.162402 11.119272 11.364951 10.733903 9.790769 28 C 10.402602 11.258811 11.332852 10.608428 9.745513 29 C 9.466520 10.260165 10.219156 9.422458 8.599422 30 C 8.142468 8.994585 9.022454 8.242412 7.350067 31 C 11.761679 12.569211 12.581449 11.838630 11.028489 32 H 4.991598 5.229014 5.482567 5.381025 5.081761 33 H 4.291792 5.436515 6.344579 6.227088 5.234085 34 H 1.083596 2.128234 3.397761 3.866322 3.399796 35 H 3.397493 2.142866 1.089472 2.174608 3.385414 36 H 3.942091 4.855683 4.843291 3.890851 2.681372 37 H 7.263484 8.452153 9.128625 8.766358 7.671481 38 H 8.980358 10.069164 10.545887 10.045823 9.003808 39 H 11.042311 12.022363 12.328771 11.741032 10.787820 40 H 9.885378 10.581887 10.399823 9.539081 8.805913 41 H 7.480619 8.266081 8.179867 7.324885 6.469191 42 H 4.063399 5.020004 5.105670 4.178593 2.922643 43 H 4.456376 5.692606 6.161030 5.488659 4.176794 21 22 23 24 25 21 C 0.000000 22 C 1.383805 0.000000 23 C 3.794581 2.426250 0.000000 24 C 3.530409 2.223989 1.400601 0.000000 25 C 4.806905 3.604291 2.552256 1.470984 0.000000 26 C 6.025747 4.730216 3.019369 2.507695 1.400911 27 C 7.222878 5.986599 4.403825 3.776456 2.420809 28 C 7.415589 6.329916 5.216396 4.264838 2.794078 29 C 6.470037 5.545686 4.968260 3.756247 2.421082 30 C 5.104425 4.161580 3.792771 2.477746 1.401480 31 C 8.795080 7.743773 6.620887 5.694553 4.223813 32 H 6.596855 7.812233 9.863190 10.017698 11.360738 33 H 4.654352 5.288852 6.638571 7.237670 8.683214 34 H 3.870407 4.582608 6.218787 6.558998 7.926843 35 H 6.000455 7.045002 9.117711 8.853566 9.879951 36 H 1.085195 2.090696 4.461840 3.871140 4.926571 37 H 4.840930 3.489095 1.081565 2.236271 2.941257 38 H 6.210323 4.846666 2.714178 2.746277 2.166531 39 H 8.159182 6.876608 5.058831 4.653251 3.404733 40 H 6.950259 6.187122 5.913886 4.624602 3.405423 41 H 4.471471 3.770227 4.065596 2.666616 2.148206 42 H 2.699271 3.903747 6.116610 5.923528 7.116851 43 H 2.778295 3.507905 5.245335 5.415592 6.729287 26 27 28 29 30 26 C 0.000000 27 C 1.385452 0.000000 28 C 2.409696 1.400835 0.000000 29 C 2.790612 2.427935 1.401320 0.000000 30 C 2.416615 2.790053 2.409274 1.384797 0.000000 31 C 3.715935 2.449945 1.429736 2.452040 3.716603 32 H 12.502065 13.750787 13.965182 12.959543 11.631021 33 H 9.539213 10.890015 11.444689 10.749446 9.379838 34 H 8.928815 10.209052 10.590443 9.768149 8.424097 35 H 11.120268 12.141109 12.055257 10.926303 9.786507 36 H 6.254571 7.324993 7.311827 6.218229 4.919950 37 H 2.887114 4.220492 5.268568 5.306251 4.316685 38 H 1.084695 2.129409 3.385241 3.875187 3.407407 39 H 2.147797 1.084430 2.157447 3.409744 3.874467 40 H 3.875173 3.409674 2.157798 1.084578 2.147776 41 H 3.395343 3.874166 3.396034 2.146553 1.084184 42 H 8.323075 9.471905 9.578343 8.555853 7.269499 43 H 7.741969 8.991037 9.345515 8.531634 7.206629 31 32 33 34 35 31 C 0.000000 32 H 15.324344 0.000000 33 H 12.863377 4.163151 0.000000 34 H 11.976546 5.207851 3.833381 0.000000 35 H 13.258913 6.136810 7.331417 4.263725 0.000000 36 H 8.628505 6.780610 5.431963 4.510068 5.818924 37 H 6.600427 10.705340 7.251539 6.964245 10.039835 38 H 4.577453 12.506219 9.271481 8.840872 11.399098 39 H 2.671262 14.638946 11.610161 11.020460 13.105333 40 H 2.674189 13.298621 11.376355 10.287801 11.048504 41 H 4.595641 10.878358 8.946730 7.876803 8.931993 42 H 10.900827 4.582672 3.831854 4.532579 6.144595 43 H 10.719496 5.131394 2.764300 4.510002 7.244796 36 37 38 39 40 36 H 0.000000 37 H 5.540319 0.000000 38 H 6.611541 2.214946 0.000000 39 H 8.327162 4.663543 2.452278 0.000000 40 H 6.540496 6.331610 4.959712 4.304056 0.000000 41 H 4.107960 4.799480 4.300899 4.958592 2.480099 42 H 2.674074 7.092544 8.497953 10.406909 8.890750 43 H 3.320292 6.076538 7.706011 9.815325 9.060291 41 42 43 41 H 0.000000 42 H 6.525494 0.000000 43 H 6.688674 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169461 0.0584904 0.0554067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941825032 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000072 -0.000039 0.000017 Rot= 1.000000 0.000000 -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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3043. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3043. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2143 389. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 6 cycles NFock= 6 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 0.000001750 -0.000000722 -0.000000893 2 9 -0.000001130 -0.000000980 0.000001436 3 9 0.000000308 0.000001718 0.000000420 4 8 -0.000001081 -0.000000226 0.000001543 5 1 0.000000834 -0.000000592 0.000000120 6 7 0.000000503 0.000000630 0.000001781 7 7 -0.000001086 0.000001211 -0.000000066 8 7 -0.000000985 0.000001526 0.000000408 9 7 -0.000000142 0.000000263 0.000001848 10 7 0.000001440 0.000000347 0.000000515 11 6 -0.000002186 -0.000000853 -0.000001235 12 6 -0.000001755 -0.000001319 -0.000002497 13 6 0.000002061 0.000000945 -0.000001564 14 6 0.000000654 -0.000002643 -0.000000746 15 6 -0.000002485 0.000002745 -0.000002690 16 6 -0.000000701 -0.000002380 0.000001169 17 6 -0.000001611 -0.000002015 0.000000171 18 6 -0.000002249 -0.000000063 -0.000000008 19 6 -0.000000580 -0.000000240 -0.000000173 20 6 -0.000003613 -0.000002456 -0.000000968 21 6 -0.000000368 0.000001239 0.000002987 22 6 0.000000150 -0.000000266 -0.000002383 23 6 0.000000258 -0.000000281 0.000002368 24 6 0.000002156 0.000000726 -0.000003217 25 6 0.000000988 -0.000001056 0.000000918 26 6 0.000001035 0.000000161 0.000002179 27 6 0.000002180 -0.000001738 -0.000000835 28 6 0.000000790 0.000001438 0.000001593 29 6 0.000001243 0.000000062 -0.000001526 30 6 0.000000089 0.000002763 0.000001548 31 6 0.000002013 -0.000000100 -0.000000930 32 1 -0.000001618 0.000000434 -0.000000257 33 1 0.000000151 0.000000618 -0.000001022 34 1 0.000000187 -0.000000443 -0.000000256 35 1 -0.000001245 -0.000001100 0.000000034 36 1 -0.000000189 -0.000000409 -0.000000495 37 1 0.000001579 0.000000711 0.000000360 38 1 0.000001796 0.000000601 0.000000650 39 1 0.000002114 0.000000293 0.000000425 40 1 0.000000545 0.000000325 -0.000000050 41 1 0.000000232 -0.000000100 0.000000318 42 1 -0.000001682 0.000000235 -0.000000229 43 1 -0.000000351 0.000000989 -0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003613 RMS 0.000001337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003155 RMS 0.000000598 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= -7.48D-10 DEPred=-8.07D-10 R= 9.27D-01 Trust test= 9.27D-01 RLast= 3.83D-04 DXMaxT set to 1.23D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00071 0.00281 0.00350 0.00585 0.01122 Eigenvalues --- 0.01208 0.01510 0.01551 0.01716 0.01796 Eigenvalues --- 0.01820 0.01870 0.01977 0.02034 0.02073 Eigenvalues --- 0.02075 0.02125 0.02138 0.02143 0.02179 Eigenvalues --- 0.02181 0.02192 0.02209 0.02215 0.02245 Eigenvalues --- 0.02307 0.02330 0.02394 0.02483 0.02530 Eigenvalues --- 0.02540 0.02897 0.03939 0.04534 0.04927 Eigenvalues --- 0.05533 0.06251 0.06440 0.06988 0.07242 Eigenvalues --- 0.07767 0.08375 0.09498 0.11824 0.12738 Eigenvalues --- 0.15191 0.15734 0.15853 0.15925 0.15986 Eigenvalues --- 0.16001 0.16005 0.16008 0.16021 0.16122 Eigenvalues --- 0.16304 0.16529 0.19187 0.20949 0.22039 Eigenvalues --- 0.22495 0.22971 0.23353 0.23658 0.23854 Eigenvalues --- 0.23902 0.24220 0.24359 0.24880 0.25013 Eigenvalues --- 0.25041 0.25115 0.25510 0.25870 0.26489 Eigenvalues --- 0.27832 0.28386 0.32226 0.32727 0.34338 Eigenvalues --- 0.34530 0.34785 0.34956 0.35198 0.35323 Eigenvalues --- 0.35367 0.35387 0.35453 0.35534 0.35756 Eigenvalues --- 0.35838 0.35880 0.36658 0.37091 0.39970 Eigenvalues --- 0.40498 0.40976 0.41390 0.41899 0.42476 Eigenvalues --- 0.43434 0.44299 0.44689 0.45551 0.46385 Eigenvalues --- 0.46526 0.46710 0.46847 0.48139 0.49152 Eigenvalues --- 0.49522 0.51306 0.51613 0.52367 0.53475 Eigenvalues --- 0.54109 0.54646 0.55798 0.57096 0.57815 Eigenvalues --- 0.60620 0.66005 1.27031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.32937347D-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: 0.66628 0.33372 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 -0.00000 0.00000 3.34601 R2 3.18948 0.00000 -0.00000 0.00001 0.00000 3.18948 R3 2.53980 -0.00000 -0.00000 0.00000 -0.00000 2.53980 R4 2.58388 0.00000 0.00000 -0.00000 0.00000 2.58388 R5 1.82608 -0.00000 -0.00000 0.00001 0.00000 1.82608 R6 2.65958 0.00000 0.00001 -0.00001 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 -0.00000 -0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 -0.00000 0.00000 0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72090 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 0.00000 -0.00000 0.00001 0.00000 2.53167 R14 2.53213 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 -0.00000 -0.00000 0.00000 -0.00000 2.04396 R17 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R18 2.92323 0.00000 -0.00000 0.00001 0.00000 2.92324 R19 2.05609 -0.00000 -0.00000 0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R21 2.95859 0.00000 -0.00001 0.00002 0.00001 2.95860 R22 2.78872 0.00000 -0.00000 0.00000 0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63694 -0.00000 0.00000 -0.00000 -0.00000 2.63694 R25 2.62059 0.00000 -0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 -0.00000 0.00000 -0.00000 2.04770 R27 2.64037 0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 -0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 -0.00000 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1.78519 -0.00000 0.00000 -0.00000 0.00000 1.78519 A5 1.91591 0.00000 -0.00000 0.00000 -0.00000 1.91591 A6 2.11124 -0.00000 -0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 -0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 0.00000 -0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12097 -0.00000 0.00000 -0.00000 -0.00000 2.12097 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00001 -0.00000 2.21639 A14 2.14132 0.00000 -0.00000 0.00001 0.00000 2.14132 A15 1.95696 -0.00000 -0.00000 0.00000 -0.00000 1.95696 A16 1.87790 0.00000 -0.00000 0.00000 0.00000 1.87790 A17 1.90986 0.00000 0.00000 -0.00000 0.00000 1.90987 A18 1.92138 -0.00000 0.00000 -0.00001 -0.00001 1.92137 A19 1.88353 0.00000 -0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 -0.00000 0.00000 0.00000 1.91419 A21 1.83771 0.00000 -0.00000 0.00001 0.00001 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-2.315952D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196449 5.350179 7.723163 2 9 0 -0.349442 7.412045 1.489292 3 9 0 2.971425 10.154742 4.811142 4 8 0 2.745327 5.923751 5.047987 5 1 0 1.798635 5.737163 4.995739 6 7 0 5.143342 6.097630 1.608003 7 7 0 4.903994 8.155727 2.515000 8 7 0 4.750560 7.200107 3.456633 9 7 0 1.891755 7.720051 8.748353 10 7 0 -0.117121 9.163195 15.934869 11 6 0 5.137774 7.444192 1.428337 12 6 0 4.891422 5.983102 2.897788 13 6 0 4.430276 7.545434 4.817256 14 6 0 2.935082 7.315233 5.140263 15 6 0 2.024689 8.095429 4.133458 16 6 0 1.202134 7.392415 3.247977 17 6 0 0.435212 8.101051 2.335423 18 6 0 0.406681 9.497952 2.326313 19 6 0 1.253111 10.175413 3.178965 20 6 0 2.059730 9.487334 4.041091 21 6 0 2.584450 7.837512 6.475201 22 6 0 2.216620 7.116224 7.597412 23 6 0 1.753625 5.498222 9.345097 24 6 0 1.639255 6.840771 9.727412 25 6 0 1.264648 7.316667 11.067931 26 6 0 1.062216 6.429268 12.132871 27 6 0 0.706598 6.900069 13.386409 28 6 0 0.548764 8.276663 13.592369 29 6 0 0.751087 9.173233 12.534578 30 6 0 1.105998 8.692035 11.285520 31 6 0 0.181510 8.766110 14.884542 32 1 0 5.317127 7.915533 0.471484 33 1 0 4.802951 5.067303 3.463979 34 1 0 1.185824 6.309769 3.205638 35 1 0 -0.324395 9.998861 1.692619 36 1 0 2.602181 8.914904 6.603881 37 1 0 1.588995 4.616055 9.948802 38 1 0 1.185055 5.360346 11.995469 39 1 0 0.551864 6.208758 14.207467 40 1 0 0.628598 10.238497 12.697427 41 1 0 1.264209 9.377134 10.460254 42 1 0 4.686300 8.593286 4.959639 43 1 0 5.020489 6.926635 5.497941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042301 0.000000 3 F 5.671356 5.439230 0.000000 4 O 2.790488 4.945394 4.243642 0.000000 5 H 2.783317 4.440117 4.574332 0.966318 0.000000 6 N 6.829205 5.649110 5.606913 4.196926 4.774281 7 N 6.505910 5.404047 3.605988 4.007191 4.652609 8 N 5.305563 5.470408 3.705385 2.860498 3.636332 9 N 2.600028 7.603407 4.753424 4.200951 4.245306 10 N 9.344721 14.553185 11.587044 11.713745 11.622064 11 C 7.256798 5.487649 4.845979 4.597544 5.175921 12 C 5.563067 5.611808 4.974926 3.038519 3.745292 13 C 4.272403 5.825705 2.989444 2.349924 3.198005 14 C 3.328422 4.911930 2.858750 1.407389 1.950053 15 C 4.522376 3.618719 2.365657 2.464116 2.521120 16 C 5.018634 2.345367 3.633776 2.788988 2.479989 17 C 6.300556 1.344004 4.096243 4.175556 3.811059 18 C 7.037989 2.371357 3.630930 5.064750 4.817355 19 C 6.694962 3.613774 2.370028 4.878174 4.826627 20 C 5.540072 4.077084 1.367332 3.766033 3.878570 21 C 2.809765 5.800692 2.878958 2.392760 2.686592 22 C 1.770632 6.631841 4.191136 2.863755 2.974092 23 C 1.687803 8.354596 6.612334 4.430542 4.356148 24 C 2.559169 8.493992 6.076742 4.895033 4.861284 25 C 3.990338 9.714150 7.079207 6.353924 6.296943 26 C 4.679364 10.781670 8.433976 7.299589 7.208327 27 C 6.057571 11.954862 9.447621 8.639381 8.540973 28 C 6.762156 12.167120 9.300883 9.130584 9.050596 29 C 6.313044 11.238829 8.095970 8.401498 8.350929 30 C 5.004744 9.986128 6.894701 7.018376 6.983720 31 C 8.186203 13.473980 10.544445 10.555093 10.467953 32 H 8.300996 5.779225 5.417472 5.614778 6.131393 33 H 5.001452 5.995361 5.572376 2.734301 3.438156 34 H 4.727601 2.553017 4.533192 2.444444 1.976835 35 H 8.020746 2.594916 4.540034 6.106407 5.794819 36 H 3.758281 6.093413 2.210758 3.374654 3.651006 37 H 2.421034 9.118026 7.680086 5.202419 5.082682 38 H 4.390401 10.814061 8.819972 7.142786 7.036667 39 H 6.744480 12.806726 10.474540 9.422770 9.307672 40 H 7.148224 11.600330 8.227353 9.033909 8.997054 41 H 4.957530 9.324356 5.952456 6.588794 6.587558 42 H 4.934994 6.228750 2.324003 3.301757 4.061693 43 H 3.925816 6.718709 3.884718 2.526776 3.470936 6 7 8 9 10 6 N 0.000000 7 N 2.261789 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011844 6.936720 6.037002 0.000000 10 N 15.566928 14.363825 13.537149 7.600281 0.000000 11 C 1.358507 1.319762 2.079302 8.012201 15.524444 12 C 1.319138 2.206124 1.346570 6.800301 14.323546 13 C 3.592200 2.428425 1.439836 4.682745 12.120119 14 C 4.340026 3.387484 2.478673 3.777661 11.369012 15 C 4.482757 3.303549 2.947891 4.632044 12.041627 16 C 4.460840 3.850151 3.559753 5.553113 12.877629 17 C 5.168106 4.472723 4.548741 6.587287 13.652039 18 C 5.874871 4.697126 5.042519 6.827077 13.622747 19 C 5.850652 4.224799 4.600184 6.120029 12.869158 20 C 5.188321 3.491700 3.579604 5.030886 12.095689 21 C 5.767558 4.600514 3.769624 2.379253 9.926794 22 C 6.743608 5.842385 4.855300 1.339704 8.896607 23 C 8.468298 7.977304 6.822905 2.304714 7.768965 24 C 8.874440 8.025367 7.009423 1.339943 6.856459 25 C 10.296628 9.332818 8.372396 2.436478 5.385725 26 C 11.293291 10.499684 9.459132 3.716076 4.829118 27 C 12.611877 11.721021 10.725861 4.856803 3.506409 28 C 13.018577 11.903393 11.024845 5.057464 2.591649 29 C 12.171329 10.893754 10.114251 4.212881 3.509397 30 C 10.802101 9.572586 8.763569 2.828318 4.830576 31 C 14.422449 13.254433 12.406679 6.455385 1.161914 32 H 2.150965 2.098650 3.121531 8.959796 16.437883 33 H 2.149904 3.232512 2.133460 6.590655 14.018079 34 H 4.273100 4.208245 3.682804 5.762718 13.110035 35 H 6.717358 5.604418 6.058047 7.738713 14.268251 36 H 6.273223 4.753277 4.178663 2.555609 9.722324 37 H 9.186804 8.875805 7.669490 3.341786 7.708458 38 H 11.140515 10.560490 9.434472 4.075708 5.628161 39 H 13.410462 12.627173 11.584137 5.820759 3.487141 40 H 12.669057 11.238272 10.564783 4.851116 3.491906 41 H 10.206133 8.824224 8.120640 2.463807 5.650243 42 H 4.203647 2.493012 2.050391 4.788149 11.993887 43 H 3.979190 3.228339 2.077158 4.580792 11.845957 11 12 13 14 15 11 C 0.000000 12 C 2.086806 0.000000 13 C 3.463463 2.517517 0.000000 14 C 4.318203 3.260450 1.546910 0.000000 15 C 4.175295 3.769212 2.560649 1.565624 0.000000 16 C 4.336247 3.964800 3.592625 2.567064 1.398179 17 C 4.834084 4.965860 4.735900 3.838488 2.399876 18 C 5.235221 5.726575 5.119223 4.367538 2.801927 19 C 5.061114 5.558043 4.437924 3.854393 2.415103 20 C 4.524961 4.648146 3.161154 2.586975 1.395407 21 C 5.669656 4.643149 2.498232 1.475729 2.421490 22 C 6.833608 5.524943 3.579632 2.567757 3.604810 23 C 8.826910 7.186700 5.644190 4.730539 5.829248 24 C 9.026539 7.612881 5.691747 4.790221 5.745872 25 C 10.389376 9.037871 7.010312 6.158539 7.019334 26 C 11.499013 10.007429 8.130675 7.293088 8.227579 27 C 12.764281 11.329817 9.365503 8.552042 9.422492 28 C 13.027498 11.768312 9.623069 8.834985 9.575083 29 C 12.065703 10.962984 8.703058 7.930819 8.565193 30 C 10.722704 9.592799 7.362333 6.557843 7.235462 31 C 14.400746 13.176140 10.995104 10.229280 10.928538 32 H 1.081619 3.130890 4.450755 5.275604 4.927735 33 H 3.147308 1.080318 2.848048 3.369281 4.163711 34 H 4.479244 3.732685 3.827617 2.795289 2.180167 35 H 6.035849 6.692047 6.195931 5.450899 3.885736 36 H 5.947981 5.250829 2.899898 2.193615 2.666088 37 H 9.653524 7.905165 6.556440 5.676228 6.790736 38 H 11.473042 9.843413 8.175134 7.340166 8.366414 39 H 13.633159 12.115755 10.247187 9.440244 10.354438 40 H 12.455248 11.502738 9.154367 8.424729 8.937750 41 H 10.015803 9.048039 6.724770 5.945213 6.499958 42 H 3.740901 3.332622 1.088033 2.175501 2.831008 43 H 4.104059 2.769063 1.092975 2.151247 3.493238 16 17 18 19 20 16 C 0.000000 17 C 1.386755 0.000000 18 C 2.432180 1.397223 0.000000 19 C 2.784320 2.384009 1.379279 0.000000 20 C 2.398581 2.733157 2.381837 1.366510 0.000000 21 C 3.538910 4.671878 4.971218 4.254812 2.986994 22 C 4.474712 5.641971 6.060775 5.459823 4.277171 23 C 6.408352 7.592658 8.189959 7.755502 6.643733 24 C 6.517551 7.594704 7.959656 7.358744 6.286123 25 C 7.820571 8.806811 9.050414 8.390968 7.397326 26 C 8.938041 9.958815 10.296365 9.707857 8.707681 27 C 10.162469 11.119366 11.365064 10.733987 9.790805 28 C 10.402656 11.258889 11.332950 10.608504 9.745546 29 C 9.466558 10.260220 10.219233 9.422520 8.599449 30 C 8.142503 8.994635 9.022523 8.242469 7.350092 31 C 11.761733 12.569291 12.581551 11.838708 11.028522 32 H 4.991567 5.228937 5.482420 5.380868 5.081663 33 H 4.291700 5.436397 6.344457 6.226989 5.234023 34 H 1.083596 2.128235 3.397763 3.866321 3.399796 35 H 3.397498 2.142868 1.089472 2.174607 3.385414 36 H 3.942106 4.855703 4.843320 3.890877 2.681384 37 H 7.263532 8.452216 9.128698 8.766412 7.671506 38 H 8.980435 10.069271 10.546006 10.045907 9.003844 39 H 11.042387 12.022471 12.328897 11.741123 10.787859 40 H 9.885405 10.581928 10.399887 9.539136 8.805937 41 H 7.480636 8.266107 8.179912 7.324927 6.469208 42 H 4.063409 5.020016 5.105679 4.178602 2.922656 43 H 4.456358 5.692587 6.161016 5.488656 4.176803 21 22 23 24 25 21 C 0.000000 22 C 1.383804 0.000000 23 C 3.794582 2.426252 0.000000 24 C 3.530406 2.223989 1.400601 0.000000 25 C 4.806904 3.604293 2.552254 1.470985 0.000000 26 C 6.025743 4.730216 3.019368 2.507696 1.400912 27 C 7.222875 5.986599 4.403822 3.776456 2.420809 28 C 7.415589 6.329919 5.216392 4.264839 2.794078 29 C 6.470040 5.545690 4.968257 3.756248 2.421081 30 C 5.104429 4.161585 3.792770 2.477748 1.401481 31 C 8.795080 7.743775 6.620883 5.694553 4.223813 32 H 6.596835 7.812228 9.863212 10.017688 11.360719 33 H 4.654381 5.288900 6.638646 7.237732 8.683278 34 H 3.870426 4.582640 6.218839 6.559047 7.926898 35 H 6.000492 7.045064 9.117803 8.853663 9.880065 36 H 1.085195 2.090696 4.461841 3.871137 4.926571 37 H 4.840932 3.489097 1.081565 2.236270 2.941251 38 H 6.210316 4.846663 2.714177 2.746277 2.166531 39 H 8.159178 6.876607 5.058828 4.653251 3.404733 40 H 6.950265 6.187128 5.913883 4.624603 3.405423 41 H 4.471479 3.770234 4.065595 2.666618 2.148207 42 H 2.699239 3.903701 6.116555 5.923466 7.116789 43 H 2.778312 3.507906 5.245319 5.415584 6.729283 26 27 28 29 30 26 C 0.000000 27 C 1.385451 0.000000 28 C 2.409696 1.400836 0.000000 29 C 2.790612 2.427936 1.401320 0.000000 30 C 2.416616 2.790053 2.409274 1.384796 0.000000 31 C 3.715934 2.449945 1.429736 2.452040 3.716602 32 H 12.502049 13.750762 13.965148 12.959505 11.630990 33 H 9.539274 10.890076 11.444754 10.749513 9.379906 34 H 8.928889 10.209124 10.590501 9.768190 8.424135 35 H 11.120411 12.141259 12.055390 10.926408 9.786601 36 H 6.254567 7.324990 7.311829 6.218235 4.919957 37 H 2.887109 4.220484 5.268559 5.306242 4.316678 38 H 1.084696 2.129409 3.385242 3.875188 3.407408 39 H 2.147797 1.084430 2.157448 3.409745 3.874468 40 H 3.875174 3.409675 2.157798 1.084578 2.147776 41 H 3.395344 3.874166 3.396034 2.146552 1.084184 42 H 8.322993 9.471824 9.578282 8.555813 7.269462 43 H 7.741938 8.991011 9.345516 8.531662 7.206659 31 32 33 34 35 31 C 0.000000 32 H 15.324304 0.000000 33 H 12.863443 4.163151 0.000000 34 H 11.976605 5.207855 3.833285 0.000000 35 H 13.259052 6.136627 7.331280 4.263729 0.000000 36 H 8.628507 6.780558 5.431980 4.510083 5.818960 37 H 6.600417 10.705377 7.251625 6.964300 10.039931 38 H 4.577453 12.506208 9.271536 8.840958 11.399254 39 H 2.671262 14.638923 11.610219 11.020542 13.105500 40 H 2.674189 13.298577 11.376424 10.287830 11.048593 41 H 4.595640 10.878325 8.946799 7.876822 8.932057 42 H 10.900766 4.582667 3.831862 4.532582 6.144601 43 H 10.719499 5.131393 2.764316 4.509971 7.244780 36 37 38 39 40 36 H 0.000000 37 H 5.540320 0.000000 38 H 6.611532 2.214946 0.000000 39 H 8.327157 4.663537 2.452278 0.000000 40 H 6.540507 6.331600 4.959713 4.304057 0.000000 41 H 4.107973 4.799473 4.300899 4.958593 2.480098 42 H 2.674046 7.092490 8.497854 10.406817 8.890727 43 H 3.320321 6.076520 7.705951 9.815284 9.060338 41 42 43 41 H 0.000000 42 H 6.525480 0.000000 43 H 6.688732 1.783025 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169514 0.0584900 0.0554065 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4947415880 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000026 0.000012 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1710 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3101 512. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 6 cycles NFock= 6 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000654 -0.000000634 -0.000000205 2 9 -0.000001057 -0.000001239 0.000001074 3 9 -0.000000527 0.000000855 0.000000346 4 8 -0.000001509 -0.000001258 0.000000361 5 1 0.000001521 -0.000000354 0.000000174 6 7 -0.000001250 -0.000000138 0.000000306 7 7 -0.000001376 0.000000975 -0.000000489 8 7 -0.000000962 0.000000634 -0.000000212 9 7 0.000000002 0.000000232 0.000000187 10 7 0.000001292 0.000000461 0.000000818 11 6 -0.000000742 -0.000000085 -0.000000251 12 6 -0.000000292 -0.000000420 -0.000001849 13 6 0.000000179 0.000000942 -0.000001147 14 6 0.000000491 0.000000124 0.000000097 15 6 -0.000001695 0.000000823 -0.000000897 16 6 -0.000000633 -0.000001146 0.000000585 17 6 -0.000001455 -0.000002134 -0.000000306 18 6 -0.000002339 -0.000000222 0.000000409 19 6 -0.000000591 -0.000000114 0.000000555 20 6 -0.000002310 -0.000001417 -0.000001754 21 6 -0.000000284 0.000000146 0.000001386 22 6 0.000000646 0.000000395 -0.000000534 23 6 0.000001290 0.000000162 0.000001004 24 6 0.000001308 0.000000251 -0.000001221 25 6 0.000000885 -0.000000330 0.000000685 26 6 0.000001461 -0.000000109 0.000000863 27 6 0.000001739 -0.000000723 0.000000352 28 6 0.000000952 0.000000781 0.000001043 29 6 0.000000987 0.000000554 -0.000000645 30 6 0.000000446 0.000001307 0.000000737 31 6 0.000002138 -0.000000110 -0.000000888 32 1 -0.000001683 0.000000281 -0.000000375 33 1 0.000000067 0.000000630 -0.000000425 34 1 -0.000000177 -0.000000511 0.000000425 35 1 -0.000001596 -0.000001367 0.000000113 36 1 -0.000000356 -0.000000149 -0.000000462 37 1 0.000001616 0.000000400 0.000000340 38 1 0.000001761 0.000000592 0.000000638 39 1 0.000002111 0.000000386 0.000000312 40 1 0.000000580 0.000000100 -0.000000054 41 1 0.000000244 -0.000000002 0.000000204 42 1 -0.000000984 0.000000331 -0.000000639 43 1 -0.000000549 0.000001099 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002339 RMS 0.000000927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001368 RMS 0.000000333 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -2.89D-10 DEPred=-2.32D-10 R= 1.25D+00 Trust test= 1.25D+00 RLast= 2.10D-04 DXMaxT set to 1.23D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00074 0.00270 0.00418 0.00622 0.01069 Eigenvalues --- 0.01216 0.01512 0.01544 0.01723 0.01797 Eigenvalues --- 0.01816 0.01835 0.01876 0.02030 0.02074 Eigenvalues --- 0.02075 0.02118 0.02138 0.02143 0.02179 Eigenvalues --- 0.02180 0.02183 0.02209 0.02215 0.02226 Eigenvalues --- 0.02302 0.02354 0.02428 0.02480 0.02518 Eigenvalues --- 0.02555 0.02916 0.03952 0.04707 0.05022 Eigenvalues --- 0.05543 0.06311 0.06467 0.07125 0.07276 Eigenvalues --- 0.07789 0.08376 0.09394 0.12115 0.12822 Eigenvalues --- 0.15401 0.15743 0.15801 0.15925 0.15985 Eigenvalues --- 0.16002 0.16005 0.16009 0.16049 0.16121 Eigenvalues --- 0.16292 0.16497 0.19153 0.20902 0.22039 Eigenvalues --- 0.22489 0.22971 0.23220 0.23663 0.23866 Eigenvalues --- 0.23929 0.24236 0.24356 0.24827 0.25006 Eigenvalues --- 0.25095 0.25154 0.25375 0.25863 0.26522 Eigenvalues --- 0.27431 0.28260 0.32026 0.32802 0.34317 Eigenvalues --- 0.34404 0.34753 0.34956 0.35191 0.35325 Eigenvalues --- 0.35368 0.35402 0.35452 0.35535 0.35747 Eigenvalues --- 0.35823 0.35894 0.36385 0.36799 0.39940 Eigenvalues --- 0.40190 0.41106 0.41442 0.41875 0.42471 Eigenvalues --- 0.43498 0.44614 0.44682 0.45523 0.46283 Eigenvalues --- 0.46565 0.46690 0.46756 0.47856 0.48860 Eigenvalues --- 0.49364 0.50984 0.51685 0.52361 0.52548 Eigenvalues --- 0.53946 0.54388 0.55374 0.56919 0.58767 Eigenvalues --- 0.60117 0.65371 1.27204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-6.45993510D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.39256545D-04 Quartic linear search produced a step of 0.02904. Iteration 1 RMS(Cart)= 0.00003163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18949 R3 2.53980 -0.00000 -0.00000 -0.00000 -0.00000 2.53980 R4 2.58388 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82608 -0.00000 0.00000 -0.00000 -0.00000 1.82608 R6 2.65958 0.00000 -0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 -0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 -0.00000 -0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 -0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 -0.00000 -0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 0.00000 -0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 -0.00000 -0.00000 -0.00000 2.04396 R17 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 -0.00000 -0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95860 0.00000 0.00000 0.00000 0.00000 2.95860 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78873 R23 2.64217 -0.00000 -0.00000 -0.00000 -0.00000 2.64217 R24 2.63694 -0.00000 -0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 0.00000 -0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 -0.00000 0.00000 0.00000 2.60646 R29 2.05880 -0.00000 -0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 -0.00000 -0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 -0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 -0.00000 -0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 -0.00000 -0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 -0.00000 -0.00000 -0.00000 -0.00000 2.70181 R44 2.61689 -0.00000 -0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78518 A5 1.91591 0.00000 -0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 -0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 -0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 0.00000 -0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12097 -0.00000 -0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 -0.00000 -0.00000 -0.00000 1.92547 A13 2.21639 0.00000 -0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 -0.00000 -0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92137 0.00000 -0.00000 -0.00000 -0.00000 1.92137 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 -0.00000 -0.00000 -0.00000 -0.00000 1.95755 A24 1.93223 -0.00000 -0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 0.00000 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2.22973 A44 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 0.00000 -0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 -0.00000 -0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 0.00000 -0.00000 0.00000 -0.00000 1.94745 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 -0.00000 -0.00000 0.00000 0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 -0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 -0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 0.00000 -0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 -0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 -0.00000 -0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 0.00000 -0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 -0.00000 0.00000 0.00000 2.09611 A65 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 -0.00000 -0.00000 0.00000 0.00000 2.09472 A67 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 0.00000 -0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 -0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 -0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 -0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08333 -0.00000 -0.00000 -0.00001 -0.00001 3.08332 D3 -0.00032 0.00000 -0.00000 0.00000 0.00000 -0.00031 D4 3.13408 0.00000 -0.00000 0.00001 0.00001 3.13408 D5 -2.86984 0.00000 -0.00000 0.00001 0.00001 -2.86983 D6 -0.77013 -0.00000 -0.00000 0.00001 0.00001 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0.00000 -0.00000 0.00000 0.00000 -2.17980 D44 1.02252 0.00000 -0.00000 0.00001 0.00001 1.02253 D45 0.09482 -0.00000 0.00000 -0.00000 0.00000 0.09482 D46 -3.03372 -0.00000 0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96088 -0.00000 0.00000 0.00000 0.00000 -1.96088 D48 1.19376 -0.00000 0.00000 0.00000 0.00000 1.19377 D49 2.22410 0.00000 0.00000 0.00000 0.00000 2.22410 D50 -0.90444 0.00000 0.00000 0.00000 0.00000 -0.90444 D51 -3.10619 -0.00000 0.00000 0.00000 0.00000 -3.10619 D52 -0.03186 -0.00000 -0.00000 -0.00000 -0.00000 -0.03187 D53 -0.02331 -0.00000 0.00000 -0.00000 -0.00000 -0.02331 D54 3.05102 -0.00000 -0.00000 -0.00001 -0.00001 3.05101 D55 0.06025 -0.00000 -0.00000 -0.00001 -0.00001 0.06024 D56 -3.12381 -0.00000 -0.00000 -0.00001 -0.00001 -3.12381 D57 -3.02155 -0.00000 -0.00000 -0.00001 -0.00001 -3.02156 D58 0.07758 0.00000 -0.00000 -0.00001 -0.00001 0.07758 D59 3.14012 0.00000 0.00000 0.00000 0.00000 3.14013 D60 -0.06256 0.00000 0.00000 0.00001 0.00001 -0.06255 D61 0.06312 0.00000 0.00000 0.00001 0.00001 0.06313 D62 -3.13956 0.00000 0.00000 0.00001 0.00001 -3.13955 D63 -3.10827 -0.00000 -0.00000 -0.00000 -0.00000 -3.10827 D64 0.09828 -0.00000 -0.00000 -0.00001 -0.00001 0.09827 D65 0.09524 0.00000 -0.00000 -0.00000 -0.00001 0.09524 D66 -2.98139 -0.00000 -0.00000 -0.00002 -0.00002 -2.98140 D67 -0.04086 -0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03261 0.00000 0.00000 0.00001 0.00001 3.03262 D69 3.05301 0.00000 -0.00000 0.00001 0.00001 3.05302 D70 -0.04512 0.00000 0.00000 0.00001 0.00001 -0.04511 D71 0.08473 -0.00000 0.00000 0.00000 0.00000 0.08473 D72 -3.11445 0.00000 -0.00000 -0.00000 -0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01430 0.00000 -0.00000 0.00000 0.00000 0.01430 D75 0.00586 -0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 0.00000 0.00000 -0.00001 -0.00000 -3.12784 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 -3.08220 -0.00000 0.00000 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0.00000 3.13886 D98 -0.00204 0.00000 -0.00000 0.00000 0.00000 -0.00203 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 -0.00000 -0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.989533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196465 5.350187 7.723160 2 9 0 -0.349445 7.412025 1.489285 3 9 0 2.971394 10.154760 4.811133 4 8 0 2.745330 5.923766 5.047989 5 1 0 1.798641 5.737168 4.995734 6 7 0 5.143354 6.097608 1.608035 7 7 0 4.903993 8.155719 2.514996 8 7 0 4.750555 7.200114 3.456643 9 7 0 1.891745 7.720057 8.748352 10 7 0 -0.117115 9.163174 15.934877 11 6 0 5.137785 7.444167 1.428348 12 6 0 4.891422 5.983099 2.897818 13 6 0 4.430264 7.545464 4.817257 14 6 0 2.935072 7.315251 5.140262 15 6 0 2.024676 8.095437 4.133450 16 6 0 1.202128 7.392412 3.247972 17 6 0 0.435205 8.101039 2.335410 18 6 0 0.406674 9.497942 2.326286 19 6 0 1.253099 10.175412 3.178934 20 6 0 2.059712 9.487341 4.041073 21 6 0 2.584436 7.837527 6.475200 22 6 0 2.216615 7.116234 7.597410 23 6 0 1.753649 5.498226 9.345096 24 6 0 1.639261 6.840774 9.727411 25 6 0 1.264653 7.316665 11.067933 26 6 0 1.062179 6.429259 12.132860 27 6 0 0.706562 6.900055 13.386399 28 6 0 0.548772 8.276652 13.592375 29 6 0 0.751137 9.173230 12.534597 30 6 0 1.106046 8.692035 11.285537 31 6 0 0.181520 8.766095 14.884549 32 1 0 5.317145 7.915494 0.471489 33 1 0 4.802950 5.067308 3.464022 34 1 0 1.185827 6.309766 3.205638 35 1 0 -0.324391 9.998844 1.692575 36 1 0 2.602157 8.914920 6.603880 37 1 0 1.589037 4.616057 9.948804 38 1 0 1.184980 5.360334 11.995445 39 1 0 0.551795 6.208739 14.207446 40 1 0 0.628681 10.238496 12.697458 41 1 0 1.264289 9.377140 10.460283 42 1 0 4.686272 8.593322 4.959621 43 1 0 5.020481 6.926686 5.497957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042303 0.000000 3 F 5.671361 5.439232 0.000000 4 O 2.790481 4.945395 4.243645 0.000000 5 H 2.783320 4.440113 4.574336 0.966318 0.000000 6 N 6.829169 5.649127 5.606936 4.196907 4.774256 7 N 6.505896 5.404052 3.606016 4.007181 4.652597 8 N 5.305542 5.470412 3.705401 2.860485 3.636318 9 N 2.600030 7.603412 4.753431 4.200946 4.245310 10 N 9.344722 14.553200 11.587053 11.713739 11.622069 11 C 7.256774 5.487663 4.846009 4.597528 5.175903 12 C 5.563029 5.611816 4.974941 3.038497 3.745267 13 C 4.272396 5.825704 2.989443 2.349925 3.198004 14 C 3.328419 4.911930 2.858751 1.407390 1.950054 15 C 4.522381 3.618717 2.365658 2.464119 2.521123 16 C 5.018635 2.345366 3.633778 2.788989 2.479987 17 C 6.300561 1.344003 4.096245 4.175558 3.811059 18 C 7.038001 2.371357 3.630931 5.064752 4.817359 19 C 6.694977 3.613776 2.370028 4.878178 4.826634 20 C 5.540082 4.077083 1.367334 3.766036 3.878574 21 C 2.809766 5.800695 2.878962 2.392760 2.686598 22 C 1.770633 6.631844 4.191142 2.863750 2.974096 23 C 1.687803 8.354604 6.612340 4.430535 4.356153 24 C 2.559170 8.493998 6.076748 4.895026 4.861288 25 C 3.990340 9.714160 7.079215 6.353919 6.296948 26 C 4.679365 10.781660 8.433987 7.299583 7.208324 27 C 6.057571 11.954856 9.447632 8.639374 8.540972 28 C 6.762158 12.167135 9.300892 9.130579 9.050602 29 C 6.313046 11.238863 8.095976 8.401495 8.350943 30 C 5.004747 9.986163 6.894708 7.018374 6.983735 31 C 8.186203 13.473995 10.544453 10.555087 10.467958 32 H 8.300974 5.779241 5.417506 5.614764 6.131376 33 H 5.001404 5.995369 5.572385 2.734277 3.438128 34 H 4.727598 2.553018 4.533193 2.444444 1.976829 35 H 8.020765 2.594916 4.540034 6.106411 5.794826 36 H 3.758283 6.093417 2.210765 3.374655 3.651011 37 H 2.421034 9.118038 7.680091 5.202413 5.082689 38 H 4.390402 10.814033 8.819985 7.142779 7.036657 39 H 6.744480 12.806707 10.474551 9.422762 9.307665 40 H 7.148226 11.600380 8.227358 9.033906 8.997072 41 H 4.957533 9.324410 5.952461 6.588793 6.587581 42 H 4.934998 6.228735 2.323993 3.301757 4.061691 43 H 3.925805 6.718714 3.884707 2.526783 3.470941 6 7 8 9 10 6 N 0.000000 7 N 2.261791 0.000000 8 N 2.187958 1.350342 0.000000 9 N 8.011830 6.936725 6.036996 0.000000 10 N 15.566908 14.363833 13.537140 7.600280 0.000000 11 C 1.358506 1.319762 2.079300 8.012200 15.524444 12 C 1.319137 2.206125 1.346571 6.800281 14.323520 13 C 3.592198 2.428422 1.439834 4.682742 12.120113 14 C 4.340022 3.387485 2.478671 3.777659 11.369010 15 C 4.482766 3.303557 2.947896 4.632051 12.041637 16 C 4.460849 3.850155 3.559756 5.553117 12.877638 17 C 5.168121 4.472729 4.548744 6.587297 13.652058 18 C 5.874886 4.697132 5.042521 6.827096 13.622782 19 C 5.850666 4.224807 4.600187 6.120053 12.869195 20 C 5.188335 3.491713 3.579610 5.030902 12.095711 21 C 5.767554 4.600523 3.769623 2.379251 9.926792 22 C 6.743591 5.842385 4.855290 1.339705 8.896607 23 C 8.468263 7.977293 6.822885 2.304714 7.768965 24 C 8.874415 8.025365 7.009409 1.339942 6.856459 25 C 10.296605 9.332820 8.372385 2.436478 5.385724 26 C 11.293269 10.499690 9.459127 3.716078 4.829116 27 C 12.611855 11.721028 10.725855 4.856804 3.506408 28 C 13.018557 11.903399 11.024835 5.057464 2.591649 29 C 12.171309 10.893757 10.114237 4.212879 3.509397 30 C 10.802081 9.572587 8.763553 2.828317 4.830575 31 C 14.422429 13.254439 12.406669 6.455384 1.161914 32 H 2.150965 2.098648 3.121528 8.959800 16.437891 33 H 2.149902 3.232513 2.133462 6.590624 14.018038 34 H 4.273098 4.208240 3.682799 5.762718 13.110039 35 H 6.717367 5.604416 6.058044 7.738741 14.268303 36 H 6.273228 4.753294 4.178669 2.555610 9.722324 37 H 9.186761 8.875789 7.669466 3.341786 7.708457 38 H 11.140493 10.560500 9.434472 4.075712 5.628158 39 H 13.410440 12.627182 11.584135 5.820761 3.487141 40 H 12.669038 11.238272 10.564765 4.851114 3.491907 41 H 10.206114 8.824222 8.120620 2.463804 5.650243 42 H 4.203647 2.493008 2.050392 4.788157 11.993894 43 H 3.979191 3.228335 2.077158 4.580774 11.845931 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517518 0.000000 14 C 4.318203 3.260443 1.546910 0.000000 15 C 4.175306 3.769216 2.560648 1.565626 0.000000 16 C 4.336255 3.964803 3.592624 2.567063 1.398178 17 C 4.834098 4.965867 4.735897 3.838489 2.399874 18 C 5.235236 5.726581 5.119217 4.367539 2.801926 19 C 5.061130 5.558049 4.437917 3.854395 2.415104 20 C 4.524979 4.648153 3.161150 2.586977 1.395406 21 C 5.669660 4.643140 2.498231 1.475730 2.421496 22 C 6.833601 5.524921 3.579628 2.567755 3.604816 23 C 8.826889 7.186663 5.644182 4.730536 5.829256 24 C 9.026528 7.612851 5.691740 4.790218 5.745879 25 C 10.389370 9.037844 7.010306 6.158537 7.019343 26 C 11.499008 10.007405 8.130680 7.293088 8.227582 27 C 12.764277 11.329792 9.365506 8.552041 9.422496 28 C 13.027496 11.768286 9.623062 8.834984 9.575092 29 C 12.065700 10.962956 8.703042 7.930816 8.565209 30 C 10.722700 9.592770 7.362317 6.557841 7.235479 31 C 14.400744 13.176114 10.995097 10.229278 10.928547 32 H 1.081618 3.130888 4.450750 5.275605 4.927747 33 H 3.147307 1.080318 2.848051 3.369272 4.163713 34 H 4.479241 3.732679 3.827615 2.795287 2.180166 35 H 6.035856 6.692049 6.195922 5.450901 3.885736 36 H 5.947996 5.250828 2.899898 2.193616 2.666094 37 H 9.653496 7.905122 6.556430 5.676225 6.790744 38 H 11.473037 9.843393 8.175149 7.340168 8.366412 39 H 13.633156 12.115732 10.247195 9.440243 10.354438 40 H 12.455245 11.502708 9.154344 8.424726 8.937770 41 H 10.015798 9.048010 6.724744 5.945210 6.499982 42 H 3.740898 3.332624 1.088033 2.175499 2.830996 43 H 4.104055 2.769068 1.092975 2.151245 3.493237 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384011 1.379280 0.000000 20 C 2.398581 2.733156 2.381836 1.366510 0.000000 21 C 3.538914 4.671884 4.971229 4.254825 2.987005 22 C 4.474715 5.641977 6.060789 5.459840 4.277183 23 C 6.408357 7.592669 8.189980 7.755525 6.643747 24 C 6.517555 7.594715 7.959677 7.358769 6.286138 25 C 7.820578 8.806826 9.050441 8.390999 7.397345 26 C 8.938036 9.958813 10.296378 9.707878 8.707694 27 C 10.162465 11.119368 11.365080 10.734011 9.790821 28 C 10.402665 11.258907 11.332983 10.608540 9.745567 29 C 9.466578 10.260254 10.219281 9.422566 8.599475 30 C 8.142525 8.994669 9.022571 8.242514 7.350119 31 C 11.761742 12.569310 12.581585 11.838745 11.028543 32 H 4.991577 5.228954 5.482438 5.380888 5.081684 33 H 4.291702 5.436403 6.344461 6.226993 5.234026 34 H 1.083596 2.128236 3.397764 3.866324 3.399796 35 H 3.397500 2.142869 1.089472 2.174607 3.385414 36 H 3.942110 4.855709 4.843332 3.890893 2.681397 37 H 7.263539 8.452230 9.128722 8.766437 7.671520 38 H 8.980419 10.069255 10.546004 10.045919 9.003854 39 H 11.042377 12.022463 12.328904 11.741141 10.787871 40 H 9.885435 10.581974 10.399948 9.539191 8.805968 41 H 7.480671 8.266158 8.179976 7.324984 6.469242 42 H 4.063396 5.019999 5.105658 4.178579 2.922638 43 H 4.456361 5.692588 6.161012 5.488647 4.176795 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806903 3.604293 2.552254 1.470986 0.000000 26 C 6.025744 4.730218 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403821 3.776457 2.420808 28 C 7.415587 6.329919 5.216393 4.264840 2.794078 29 C 6.470036 5.545689 4.968259 3.756249 2.421082 30 C 5.104426 4.161585 3.792772 2.477750 1.401482 31 C 8.795078 7.743775 6.620883 5.694554 4.223812 32 H 6.596842 7.812225 9.863194 10.017682 11.360718 33 H 4.654365 5.288868 6.638596 7.237690 8.683237 34 H 3.870426 4.582639 6.218840 6.559047 7.926900 35 H 6.000506 7.045085 9.117834 8.853695 9.880105 36 H 1.085194 2.090697 4.461841 3.871136 4.926571 37 H 4.840931 3.489096 1.081564 2.236270 2.941251 38 H 6.210320 4.846666 2.714176 2.746280 2.166531 39 H 8.159179 6.876608 5.058826 4.653253 3.404733 40 H 6.950260 6.187126 5.913885 4.624604 3.405423 41 H 4.471473 3.770233 4.065598 2.666618 2.148207 42 H 2.699244 3.903707 6.116559 5.923472 7.116797 43 H 2.778300 3.507891 5.245300 5.415562 6.729261 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790612 2.427937 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715933 2.449945 1.429735 2.452040 3.716601 32 H 12.502048 13.750763 13.965152 12.959510 11.630994 33 H 9.539236 10.890037 11.444713 10.749470 9.379864 34 H 8.928878 10.209115 10.590505 9.768206 8.424152 35 H 11.120434 12.141288 12.055439 10.926474 9.786666 36 H 6.254571 7.324993 7.311829 6.218232 4.919953 37 H 2.887106 4.220482 5.268559 5.306244 4.316681 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875174 3.409676 2.157798 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323015 9.471844 9.578289 8.555807 7.269455 43 H 7.741933 8.991002 9.345491 8.531621 7.206618 31 32 33 34 35 31 C 0.000000 32 H 15.324310 0.000000 33 H 12.863401 4.163149 0.000000 34 H 11.976608 5.207852 3.833281 0.000000 35 H 13.259102 6.136638 7.331281 4.263732 0.000000 36 H 8.628506 6.780577 5.431971 4.510084 5.818976 37 H 6.600417 10.705352 7.251569 6.964303 10.039966 38 H 4.577451 12.506207 9.271502 8.840935 11.399259 39 H 2.671262 14.638923 11.610182 11.020525 13.105517 40 H 2.674189 13.298584 11.376380 10.287855 11.048675 41 H 4.595639 10.878329 8.946755 7.876853 8.932140 42 H 10.900772 4.582661 3.831867 4.532571 6.144576 43 H 10.719472 5.131387 2.764326 4.509976 7.244773 36 37 38 39 40 36 H 0.000000 37 H 5.540320 0.000000 38 H 6.611539 2.214938 0.000000 39 H 8.327161 4.663533 2.452276 0.000000 40 H 6.540501 6.331603 4.959713 4.304058 0.000000 41 H 4.107966 4.799477 4.300900 4.958593 2.480097 42 H 2.674051 7.092492 8.497887 10.406844 8.890711 43 H 3.320306 6.076500 7.705964 9.815284 9.060287 41 42 43 41 H 0.000000 42 H 6.525459 0.000000 43 H 6.688675 1.783025 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169508 0.0584900 0.0554065 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4943419725 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000027 -0.000016 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 549. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2495 1709. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000758 -0.000000042 0.000000398 2 9 -0.000001208 -0.000001404 0.000000723 3 9 -0.000000903 0.000000164 -0.000000216 4 8 -0.000000890 -0.000000535 0.000000352 5 1 0.000000861 -0.000000328 0.000000231 6 7 -0.000001344 0.000000183 -0.000000749 7 7 -0.000000712 -0.000000082 -0.000000743 8 7 -0.000001378 0.000000325 -0.000000071 9 7 0.000000450 0.000000036 -0.000000313 10 7 0.000001507 0.000000424 0.000000627 11 6 -0.000000880 0.000000608 -0.000001053 12 6 0.000000268 0.000000413 -0.000000549 13 6 -0.000000579 0.000000382 -0.000000468 14 6 -0.000000185 0.000000502 0.000000374 15 6 -0.000000865 -0.000000048 -0.000000295 16 6 -0.000000678 -0.000000518 0.000000230 17 6 -0.000001306 -0.000001302 -0.000000130 18 6 -0.000001765 -0.000000969 0.000000144 19 6 -0.000001235 -0.000000355 0.000000257 20 6 -0.000001739 -0.000000819 -0.000000473 21 6 -0.000000105 -0.000000390 -0.000000244 22 6 0.000000388 0.000000457 0.000000004 23 6 0.000001219 0.000000210 0.000000182 24 6 0.000000816 0.000000130 0.000000328 25 6 0.000000961 0.000000169 0.000000439 26 6 0.000001635 0.000000046 0.000000189 27 6 0.000001606 0.000000250 0.000000771 28 6 0.000001272 0.000000268 0.000000445 29 6 0.000000790 0.000000466 0.000000101 30 6 0.000000659 0.000000207 0.000000135 31 6 0.000001638 0.000000095 -0.000000218 32 1 -0.000001621 0.000000203 -0.000000744 33 1 -0.000000022 0.000000635 -0.000000248 34 1 -0.000000489 -0.000000618 0.000000518 35 1 -0.000001898 -0.000001415 0.000000294 36 1 -0.000000443 0.000000106 -0.000000379 37 1 0.000001588 0.000000161 0.000000431 38 1 0.000001809 0.000000382 0.000000535 39 1 0.000002098 0.000000375 0.000000411 40 1 0.000000553 0.000000099 0.000000007 41 1 0.000000251 0.000000109 0.000000051 42 1 -0.000000716 0.000000483 -0.000000702 43 1 -0.000000168 0.000000939 -0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 RMS 0.000000766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000729 RMS 0.000000143 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 DE= -5.55D-11 DEPred=-5.99D-11 R= 9.26D-01 Trust test= 9.26D-01 RLast= 1.31D-04 DXMaxT set to 1.23D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00281 0.00402 0.00603 0.01042 Eigenvalues --- 0.01205 0.01492 0.01540 0.01721 0.01797 Eigenvalues --- 0.01821 0.01850 0.01872 0.02030 0.02074 Eigenvalues --- 0.02075 0.02130 0.02138 0.02142 0.02179 Eigenvalues --- 0.02180 0.02185 0.02209 0.02215 0.02224 Eigenvalues --- 0.02302 0.02363 0.02407 0.02484 0.02512 Eigenvalues --- 0.02543 0.03072 0.04088 0.04728 0.05045 Eigenvalues --- 0.05547 0.06291 0.06475 0.07165 0.07344 Eigenvalues --- 0.07793 0.08372 0.09400 0.12031 0.12812 Eigenvalues --- 0.15370 0.15745 0.15821 0.15929 0.15985 Eigenvalues --- 0.16002 0.16005 0.16011 0.16037 0.16125 Eigenvalues --- 0.16292 0.16445 0.19045 0.20958 0.22045 Eigenvalues --- 0.22508 0.22982 0.23362 0.23681 0.23819 Eigenvalues --- 0.23916 0.24290 0.24332 0.24763 0.24974 Eigenvalues --- 0.25090 0.25133 0.25254 0.25860 0.26534 Eigenvalues --- 0.27361 0.28205 0.32229 0.32874 0.34361 Eigenvalues --- 0.34406 0.34747 0.34957 0.35193 0.35322 Eigenvalues --- 0.35369 0.35406 0.35450 0.35535 0.35736 Eigenvalues --- 0.35818 0.35899 0.36239 0.36793 0.39915 Eigenvalues --- 0.40215 0.40913 0.41327 0.41846 0.42472 Eigenvalues --- 0.43486 0.44365 0.44677 0.45495 0.45923 Eigenvalues --- 0.46441 0.46631 0.46753 0.47290 0.48829 Eigenvalues --- 0.49387 0.51023 0.51647 0.52180 0.52381 Eigenvalues --- 0.54023 0.54479 0.55125 0.56807 0.57902 Eigenvalues --- 0.60111 0.65874 1.27065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.56627871D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.15667805D-04 Quartic linear search produced a step of -0.08354. Iteration 1 RMS(Cart)= 0.00005271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 -0.00000 0.00000 0.00000 3.34601 R2 3.18949 -0.00000 -0.00000 -0.00000 -0.00000 3.18949 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 0.00000 -0.00000 0.00000 0.00000 2.58389 R5 1.82608 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 0.00000 -0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 -0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 0.00000 2.72089 R13 2.53167 -0.00000 -0.00000 0.00000 0.00000 2.53168 R14 2.53212 0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 0.00000 -0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95860 0.00000 -0.00000 0.00000 0.00000 2.95860 R22 2.78873 -0.00000 -0.00000 -0.00000 -0.00000 2.78873 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 -0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 0.00000 -0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 -0.00000 0.00000 0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 -0.00000 0.00000 0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 0.00000 -0.00000 0.00000 -0.00000 2.77976 R36 2.64734 0.00000 -0.00000 0.00000 -0.00000 2.64734 R37 2.64842 0.00000 -0.00000 0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 0.00000 -0.00000 0.00000 0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 0.00000 -0.00000 0.00000 0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 0.00000 -0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78518 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 -0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 -0.00000 0.00000 2.11123 A7 2.25520 0.00000 -0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 -0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 -0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92547 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 -0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 -0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 -0.00000 0.00000 0.00000 1.90987 A18 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 -0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 0.00000 -0.00000 0.00000 0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 0.00000 -0.00000 0.00000 0.00000 1.84128 A27 2.09300 0.00000 0.00000 -0.00000 0.00000 2.09300 A28 2.12356 -0.00000 -0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 0.00000 -0.00000 0.00000 -0.00000 2.06508 A30 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 -0.00000 -0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 0.00000 -0.00000 0.00000 0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 -0.00000 -0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 0.00000 -0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 -0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 -0.00000 -0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 -0.00000 0.00000 0.00000 2.12846 A43 2.22973 0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 -0.00000 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2.10022 A63 2.09331 0.00000 -0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 -0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 -0.00000 -0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 0.00000 -0.00000 0.00000 0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 0.00000 -0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 -0.00000 -0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 0.00000 -0.00000 -0.00001 -0.00001 3.13407 D5 -2.86983 0.00000 -0.00000 0.00001 0.00001 -2.86982 D6 -0.77012 -0.00000 -0.00000 0.00000 0.00000 -0.77012 D7 1.29463 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0.06313 D62 -3.13955 -0.00000 -0.00000 0.00000 0.00000 -3.13955 D63 -3.10827 -0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09827 -0.00000 0.00000 -0.00001 -0.00000 0.09826 D65 0.09524 0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98140 0.00000 0.00000 -0.00001 -0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 -0.00000 0.00000 -0.04086 D68 3.03262 -0.00000 -0.00000 0.00000 0.00000 3.03262 D69 3.05302 -0.00000 -0.00000 0.00000 0.00000 3.05302 D70 -0.04511 0.00000 -0.00000 0.00000 0.00000 -0.04511 D71 0.08473 0.00000 -0.00000 -0.00001 -0.00001 0.08472 D72 -3.11445 0.00000 0.00000 -0.00001 -0.00001 -3.11446 D73 -3.06971 0.00000 -0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 0.00000 -0.00000 -0.00000 -0.00000 0.01429 D75 0.00585 -0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 0.00001 0.00001 -3.12783 D78 0.00313 0.00000 0.00000 0.00001 0.00001 0.00314 D79 -3.08225 0.00000 0.00000 0.00008 0.00008 -3.08217 D80 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0.00000 -0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 -0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.803384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196430 5.350186 7.723158 2 9 0 -0.349426 7.412057 1.489257 3 9 0 2.971414 10.154752 4.811138 4 8 0 2.745299 5.923760 5.047991 5 1 0 1.798609 5.737173 4.995725 6 7 0 5.143334 6.097606 1.608032 7 7 0 4.904014 8.155712 2.515017 8 7 0 4.750549 7.200098 3.456652 9 7 0 1.891737 7.720058 8.748353 10 7 0 -0.117096 9.163170 15.934889 11 6 0 5.137795 7.444167 1.428360 12 6 0 4.891399 5.983088 2.897813 13 6 0 4.430255 7.545439 4.817267 14 6 0 2.935058 7.315243 5.140263 15 6 0 2.024679 8.095441 4.133443 16 6 0 1.202132 7.392426 3.247957 17 6 0 0.435226 8.101062 2.335388 18 6 0 0.406713 9.497965 2.326263 19 6 0 1.253137 10.175426 3.178920 20 6 0 2.059732 9.487345 4.041068 21 6 0 2.584423 7.837523 6.475201 22 6 0 2.216597 7.116233 7.597410 23 6 0 1.753623 5.498227 9.345096 24 6 0 1.639250 6.840776 9.727413 25 6 0 1.264651 7.316666 11.067937 26 6 0 1.062270 6.429266 12.132886 27 6 0 0.706659 6.900060 13.386427 28 6 0 0.548781 8.276650 13.592383 29 6 0 0.751054 9.173223 12.534583 30 6 0 1.105959 8.692030 11.285521 31 6 0 0.181534 8.766092 14.884559 32 1 0 5.317167 7.915503 0.471508 33 1 0 4.802907 5.067293 3.464007 34 1 0 1.185818 6.309780 3.205624 35 1 0 -0.324338 9.998876 1.692543 36 1 0 2.602153 8.914915 6.603879 37 1 0 1.588997 4.616061 9.948803 38 1 0 1.185146 5.360347 11.995488 39 1 0 0.551964 6.208749 14.207491 40 1 0 0.628532 10.238484 12.697428 41 1 0 1.264132 9.377130 10.460250 42 1 0 4.686275 8.593293 4.959642 43 1 0 5.020460 6.926648 5.497965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042316 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945396 4.243645 0.000000 5 H 2.783328 4.440114 4.574336 0.966317 0.000000 6 N 6.829176 5.649098 5.606921 4.196917 4.774260 7 N 6.505899 5.404058 3.606006 4.007195 4.652610 8 N 5.305542 5.470404 3.705393 2.860494 3.636323 9 N 2.600030 7.603431 4.753431 4.200944 4.245318 10 N 9.344719 14.553235 11.587060 11.713736 11.622078 11 C 7.256781 5.487654 4.845995 4.597543 5.175914 12 C 5.563037 5.611795 4.974932 3.038508 3.745272 13 C 4.272390 5.825701 2.989443 2.349926 3.198005 14 C 3.328418 4.911930 2.858751 1.407391 1.950055 15 C 4.522386 3.618717 2.365658 2.464120 2.521124 16 C 5.018645 2.345366 3.633778 2.788991 2.479988 17 C 6.300573 1.344003 4.096246 4.175560 3.811060 18 C 7.038014 2.371358 3.630932 5.064754 4.817360 19 C 6.694986 3.613777 2.370028 4.878179 4.826635 20 C 5.540086 4.077083 1.367335 3.766036 3.878575 21 C 2.809766 5.800701 2.878961 2.392759 2.686601 22 C 1.770633 6.631856 4.191141 2.863748 2.974102 23 C 1.687803 8.354626 6.612338 4.430532 4.356162 24 C 2.559169 8.494022 6.076747 4.895023 4.861297 25 C 3.990339 9.714189 7.079216 6.353917 6.296958 26 C 4.679363 10.781725 8.433983 7.299579 7.208346 27 C 6.057569 11.954920 9.447630 8.639371 8.540992 28 C 6.762155 12.167167 9.300897 9.130576 9.050610 29 C 6.313045 11.238861 8.095986 8.401493 8.350940 30 C 5.004747 9.986154 6.894717 7.018372 6.983730 31 C 8.186201 13.474029 10.544459 10.555084 10.467966 32 H 8.300981 5.779235 5.417489 5.614779 6.131387 33 H 5.001412 5.995340 5.572376 2.734281 3.438126 34 H 4.727608 2.553019 4.533193 2.444445 1.976829 35 H 8.020780 2.594916 4.540035 6.106413 5.794828 36 H 3.758283 6.093420 2.210763 3.374654 3.651012 37 H 2.421035 9.118059 7.680090 5.202410 5.082698 38 H 4.390399 10.814126 8.819975 7.142774 7.036691 39 H 6.744478 12.806793 10.474547 9.422759 9.307693 40 H 7.148226 11.600353 8.227374 9.033905 8.997062 41 H 4.957533 9.324366 5.952476 6.588791 6.587563 42 H 4.934987 6.228739 2.323996 3.301757 4.061692 43 H 3.925795 6.718708 3.884711 2.526780 3.470940 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011830 6.936720 6.036992 0.000000 10 N 15.566908 14.363825 13.537135 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012197 15.524439 12 C 1.319137 2.206125 1.346571 6.800284 14.323522 13 C 3.592199 2.428422 1.439834 4.682735 12.120106 14 C 4.340021 3.387491 2.478672 3.777659 11.369011 15 C 4.482751 3.303559 2.947889 4.632060 12.041651 16 C 4.460828 3.850161 3.559748 5.553131 12.877660 17 C 5.168091 4.472731 4.548734 6.587315 13.652090 18 C 5.874851 4.697126 5.042508 6.827115 13.622818 19 C 5.850635 4.224798 4.600173 6.120067 12.869224 20 C 5.188313 3.491707 3.579600 5.030911 12.095728 21 C 5.767553 4.600522 3.769622 2.379251 9.926794 22 C 6.743592 5.842383 4.855288 1.339705 8.896608 23 C 8.468268 7.977291 6.822881 2.304714 7.768961 24 C 8.874416 8.025359 7.009404 1.339941 6.856458 25 C 10.296606 9.332813 8.372379 2.436479 5.385724 26 C 11.293256 10.499667 9.459103 3.716076 4.829116 27 C 12.611844 11.721007 10.725834 4.856803 3.506408 28 C 13.018557 11.903391 11.024830 5.057465 2.591648 29 C 12.171321 10.893764 10.114248 4.212883 3.509397 30 C 10.802094 9.572597 8.763566 2.828321 4.830575 31 C 14.422428 13.254431 12.406663 6.455385 1.161914 32 H 2.150965 2.098648 3.121529 8.959796 16.437884 33 H 2.149902 3.232512 2.133461 6.590629 14.018043 34 H 4.273084 4.208252 3.682796 5.762730 13.110057 35 H 6.717327 5.604408 6.058029 7.738764 14.268349 36 H 6.273223 4.753288 4.178666 2.555610 9.722329 37 H 9.186770 8.875789 7.669465 3.341785 7.708448 38 H 11.140469 10.560463 9.434432 4.075707 5.628159 39 H 13.410422 12.627152 11.584103 5.820759 3.487140 40 H 12.669057 11.238291 10.564789 4.851118 3.491907 41 H 10.206138 8.824247 8.120650 2.463812 5.650242 42 H 4.203647 2.493006 2.050391 4.788143 11.993880 43 H 3.979195 3.228333 2.077159 4.580767 11.845923 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318205 3.260444 1.546910 0.000000 15 C 4.175299 3.769205 2.560647 1.565626 0.000000 16 C 4.336249 3.964787 3.592621 2.567063 1.398178 17 C 4.834084 4.965846 4.735895 3.838489 2.399874 18 C 5.235213 5.726556 5.119214 4.367539 2.801926 19 C 5.061107 5.558028 4.437915 3.854396 2.415104 20 C 4.524963 4.648138 3.161149 2.586977 1.395406 21 C 5.669659 4.643142 2.498230 1.475730 2.421500 22 C 6.833602 5.524925 3.579622 2.567754 3.604823 23 C 8.826891 7.186667 5.644172 4.730534 5.829264 24 C 9.026526 7.612853 5.691730 4.790217 5.745889 25 C 10.389367 9.037846 7.010297 6.158537 7.019355 26 C 11.498991 10.007391 8.130648 7.293083 8.227603 27 C 12.764262 11.329780 9.365478 8.552038 9.422517 28 C 13.027491 11.768287 9.623054 8.834984 9.575106 29 C 12.065708 10.962972 8.703054 7.930821 8.565213 30 C 10.722709 9.592788 7.362332 6.557846 7.235481 31 C 14.400739 13.176115 10.995089 10.229279 10.928561 32 H 1.081618 3.130889 4.450751 5.275607 4.927740 33 H 3.147307 1.080318 2.848051 3.369270 4.163698 34 H 4.479244 3.732668 3.827613 2.795286 2.180166 35 H 6.035829 6.692022 6.195919 5.450901 3.885736 36 H 5.947989 5.250827 2.899898 2.193615 2.666096 37 H 9.653502 7.905130 6.556422 5.676224 6.790752 38 H 11.473009 9.843363 8.175097 7.340158 8.366439 39 H 13.633132 12.115710 10.247155 9.440238 10.354465 40 H 12.455262 11.502734 9.154372 8.424734 8.937768 41 H 10.015819 9.048041 6.724781 5.945219 6.499972 42 H 3.740897 3.332625 1.088033 2.175499 2.830999 43 H 4.104056 2.769071 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733156 2.381836 1.366510 0.000000 21 C 3.538918 4.671889 4.971235 4.254830 2.987008 22 C 4.474725 5.641989 6.060802 5.459850 4.277189 23 C 6.408373 7.592689 8.189999 7.755540 6.643755 24 C 6.517572 7.594737 7.959700 7.358786 6.286147 25 C 7.820597 8.806852 9.050469 8.391020 7.397357 26 C 8.938076 9.958868 10.296433 9.707917 8.707715 27 C 10.162504 11.119422 11.365136 10.734051 9.790842 28 C 10.402686 11.258937 11.333016 10.608566 9.745582 29 C 9.466580 10.260256 10.219287 9.422575 8.599483 30 C 8.142522 8.994666 9.022571 8.242518 7.350123 31 C 11.761764 12.569340 12.581619 11.838772 11.028560 32 H 4.991573 5.228942 5.482414 5.380862 5.081666 33 H 4.291679 5.436376 6.344434 6.226971 5.234011 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142869 1.089472 2.174608 3.385414 36 H 3.942112 4.855713 4.843336 3.890896 2.681398 37 H 7.263554 8.452249 9.128741 8.766451 7.671527 38 H 8.980475 10.069331 10.546078 10.045968 9.003877 39 H 11.042428 12.022534 12.328975 11.741190 10.787897 40 H 9.885422 10.581957 10.399935 9.539187 8.805970 41 H 7.480646 8.266125 8.179946 7.324968 6.469237 42 H 4.063399 5.020003 5.105661 4.178582 2.922642 43 H 4.456357 5.692584 6.161009 5.488647 4.176796 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530402 2.223987 1.400602 0.000000 25 C 4.806903 3.604294 2.552253 1.470986 0.000000 26 C 6.025740 4.730215 3.019366 2.507698 1.400912 27 C 7.222872 5.986599 4.403819 3.776457 2.420808 28 C 7.415589 6.329920 5.216390 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421081 30 C 5.104432 4.161589 3.792769 2.477750 1.401482 31 C 8.795079 7.743775 6.620879 5.694553 4.223811 32 H 6.596840 7.812224 9.863196 10.017679 11.360713 33 H 4.654368 5.288873 6.638603 7.237695 8.683242 34 H 3.870430 4.582647 6.218854 6.559062 7.926917 35 H 6.000513 7.045100 9.117858 8.853723 9.880140 36 H 1.085194 2.090697 4.461841 3.871136 4.926573 37 H 4.840930 3.489096 1.081564 2.236269 2.941247 38 H 6.210310 4.846660 2.714176 2.746279 2.166531 39 H 8.159174 6.876606 5.058825 4.653252 3.404733 40 H 6.950269 6.187131 5.913881 4.624604 3.405423 41 H 4.471485 3.770239 4.065594 2.666619 2.148207 42 H 2.699239 3.903695 6.116542 5.923455 7.116779 43 H 2.778301 3.507885 5.245287 5.415550 6.729250 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449945 1.429735 2.452039 3.716600 32 H 12.502031 13.750747 13.965146 12.959515 11.631000 33 H 9.539224 10.890028 11.444718 10.749490 9.379885 34 H 8.928917 10.209152 10.590522 9.768204 8.424146 35 H 11.120502 12.141357 12.055480 10.926482 9.786666 36 H 6.254567 7.324991 7.311833 6.218242 4.919964 37 H 2.887105 4.220478 5.268552 5.306236 4.316674 38 H 1.084695 2.129408 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874469 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395345 3.874166 3.396033 2.146551 1.084183 42 H 8.322971 9.471805 9.578274 8.555817 7.269467 43 H 7.741888 8.990963 9.345481 8.531642 7.206643 31 32 33 34 35 31 C 0.000000 32 H 15.324303 0.000000 33 H 12.863406 4.163150 0.000000 34 H 11.976626 5.207857 3.833259 0.000000 35 H 13.259146 6.136608 7.331252 4.263732 0.000000 36 H 8.628511 6.780568 5.431972 4.510086 5.818982 37 H 6.600409 10.705358 7.251580 6.964317 10.039990 38 H 4.577451 12.506180 9.271475 8.840992 11.399350 39 H 2.671262 14.638901 11.610164 11.020575 13.105606 40 H 2.674189 13.298596 11.376410 10.287839 11.048659 41 H 4.595639 10.878346 8.946790 7.876825 8.932105 42 H 10.900758 4.582660 3.831868 4.532573 6.144579 43 H 10.719463 5.131388 2.764330 4.509971 7.244770 36 37 38 39 40 36 H 0.000000 37 H 5.540320 0.000000 38 H 6.611528 2.214944 0.000000 39 H 8.327156 4.663531 2.452277 0.000000 40 H 6.540516 6.331594 4.959713 4.304058 0.000000 41 H 4.107984 4.799469 4.300900 4.958593 2.480097 42 H 2.674046 7.092477 8.497821 10.406791 8.890740 43 H 3.320311 6.076488 7.705890 9.815227 9.060329 41 42 43 41 H 0.000000 42 H 6.525500 0.000000 43 H 6.688732 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169521 0.0584899 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4942183582 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000069 0.000038 -0.000021 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1998. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2140 1846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1998. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2451 2013. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000800 0.000000053 0.000000290 2 9 -0.000001147 -0.000001356 0.000000621 3 9 -0.000001157 -0.000000001 -0.000000365 4 8 -0.000000206 -0.000000263 0.000000032 5 1 0.000000397 -0.000000281 0.000000296 6 7 -0.000000330 0.000000125 -0.000000375 7 7 -0.000001633 0.000000283 -0.000000852 8 7 -0.000000045 0.000000289 -0.000000493 9 7 0.000000440 0.000000040 -0.000000217 10 7 0.000001570 0.000000367 0.000000455 11 6 -0.000001109 0.000000521 -0.000000563 12 6 -0.000001249 0.000000306 -0.000000729 13 6 -0.000000518 0.000000470 -0.000000537 14 6 -0.000000137 0.000000269 0.000000147 15 6 -0.000000844 -0.000000240 -0.000000141 16 6 -0.000000664 -0.000000560 0.000000257 17 6 -0.000001306 -0.000001126 0.000000168 18 6 -0.000001628 -0.000000992 0.000000224 19 6 -0.000001502 -0.000000628 0.000000017 20 6 -0.000001346 -0.000000512 -0.000000275 21 6 -0.000000142 -0.000000140 -0.000000375 22 6 0.000000256 0.000000307 0.000000158 23 6 0.000001242 0.000000230 0.000000248 24 6 0.000000808 0.000000049 0.000000424 25 6 0.000000973 0.000000191 0.000000288 26 6 0.000001573 0.000000157 0.000000253 27 6 0.000001616 0.000000324 0.000000578 28 6 0.000001315 0.000000245 0.000000342 29 6 0.000000819 0.000000324 0.000000174 30 6 0.000000700 0.000000145 0.000000098 31 6 0.000001513 0.000000217 0.000000140 32 1 -0.000001551 0.000000212 -0.000000757 33 1 -0.000000060 0.000000466 -0.000000252 34 1 -0.000000508 -0.000000662 0.000000456 35 1 -0.000001909 -0.000001372 0.000000309 36 1 -0.000000445 0.000000120 -0.000000291 37 1 0.000001583 0.000000155 0.000000434 38 1 0.000001790 0.000000335 0.000000510 39 1 0.000002069 0.000000350 0.000000481 40 1 0.000000560 0.000000143 0.000000044 41 1 0.000000292 0.000000125 0.000000019 42 1 -0.000000729 0.000000512 -0.000000760 43 1 -0.000000151 0.000000806 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000075 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 26 DE= 3.87D-11 DEPred=-2.80D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.74D-04 DXMaxT set to 6.17D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00278 0.00423 0.00586 0.00992 Eigenvalues --- 0.01195 0.01498 0.01542 0.01719 0.01797 Eigenvalues --- 0.01815 0.01839 0.01880 0.02030 0.02074 Eigenvalues --- 0.02075 0.02130 0.02138 0.02143 0.02179 Eigenvalues --- 0.02179 0.02182 0.02209 0.02215 0.02226 Eigenvalues --- 0.02307 0.02354 0.02410 0.02481 0.02517 Eigenvalues --- 0.02551 0.03081 0.04051 0.04725 0.05036 Eigenvalues --- 0.05541 0.06323 0.06484 0.07165 0.07326 Eigenvalues --- 0.07820 0.08371 0.09397 0.12088 0.12839 Eigenvalues --- 0.15452 0.15742 0.15819 0.15925 0.15985 Eigenvalues --- 0.16002 0.16003 0.16006 0.16025 0.16137 Eigenvalues --- 0.16273 0.16397 0.18942 0.20930 0.22042 Eigenvalues --- 0.22502 0.22975 0.23351 0.23668 0.23806 Eigenvalues --- 0.23891 0.24301 0.24317 0.24743 0.24949 Eigenvalues --- 0.25093 0.25118 0.25233 0.25862 0.26484 Eigenvalues --- 0.27423 0.28280 0.32250 0.32859 0.34332 Eigenvalues --- 0.34382 0.34753 0.34957 0.35195 0.35322 Eigenvalues --- 0.35369 0.35395 0.35450 0.35536 0.35727 Eigenvalues --- 0.35819 0.35900 0.36192 0.36800 0.39965 Eigenvalues --- 0.40320 0.40817 0.41271 0.41839 0.42472 Eigenvalues --- 0.43393 0.44184 0.44673 0.45487 0.45821 Eigenvalues --- 0.46466 0.46642 0.46766 0.47187 0.48844 Eigenvalues --- 0.49434 0.51075 0.51636 0.52212 0.52382 Eigenvalues --- 0.54071 0.54476 0.55039 0.56680 0.57294 Eigenvalues --- 0.60133 0.65772 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-9.14239441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43575 0.56425 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 -0.00000 0.00000 -0.00000 3.34601 R2 3.18949 -0.00000 0.00000 -0.00000 -0.00000 3.18949 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 0.00000 -0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 0.00000 -0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 -0.00000 0.00000 0.00000 2.56721 R8 2.49281 -0.00000 -0.00000 0.00000 -0.00000 2.49281 R9 2.55178 0.00000 -0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 -0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 -0.00000 0.00000 -0.00000 2.54465 R12 2.72089 0.00000 -0.00000 0.00000 0.00000 2.72089 R13 2.53168 -0.00000 -0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 -0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 -0.00000 -0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95860 0.00000 -0.00000 0.00000 0.00000 2.95860 R22 2.78873 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 0.00000 2.63693 R25 2.62059 -0.00000 -0.00000 0.00000 -0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 0.00000 -0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 -0.00000 0.00000 0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 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A4 1.78519 -0.00000 -0.00000 0.00000 0.00000 1.78519 A5 1.91591 0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 -0.00000 -0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 -0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 0.00000 2.01112 A10 2.15108 -0.00000 -0.00000 0.00000 -0.00000 2.15108 A11 2.12096 0.00000 -0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 -0.00000 0.00000 0.00000 1.92548 A13 2.21639 0.00000 -0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 -0.00000 -0.00000 0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 -0.00000 0.00000 0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92137 A19 1.88353 -0.00000 -0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 -0.00000 0.00000 -0.00000 1.83772 A22 1.95210 0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00127 0.00000 -0.00000 0.00000 -0.00000 0.00127 D100 -3.14104 0.00000 -0.00000 0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 -0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.200334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196448 5.350187 7.723159 2 9 0 -0.349442 7.412036 1.489278 3 9 0 2.971405 10.154755 4.811133 4 8 0 2.745319 5.923762 5.047992 5 1 0 1.798630 5.737167 4.995727 6 7 0 5.143343 6.097609 1.608031 7 7 0 4.904008 8.155718 2.515006 8 7 0 4.750553 7.200108 3.456646 9 7 0 1.891742 7.720058 8.748352 10 7 0 -0.117107 9.163172 15.934882 11 6 0 5.137794 7.444170 1.428353 12 6 0 4.891409 5.983095 2.897813 13 6 0 4.430261 7.545454 4.817260 14 6 0 2.935067 7.315247 5.140263 15 6 0 2.024678 8.095438 4.133447 16 6 0 1.202128 7.392417 3.247968 17 6 0 0.435212 8.101047 2.335403 18 6 0 0.406690 9.497950 2.326277 19 6 0 1.253117 10.175417 3.178927 20 6 0 2.059721 9.487341 4.041070 21 6 0 2.584432 7.837525 6.475201 22 6 0 2.216608 7.116234 7.597410 23 6 0 1.753636 5.498227 9.345096 24 6 0 1.639256 6.840776 9.727412 25 6 0 1.264652 7.316666 11.067935 26 6 0 1.062217 6.429262 12.132871 27 6 0 0.706603 6.900057 13.386411 28 6 0 0.548775 8.276652 13.592378 29 6 0 0.751101 9.173228 12.534591 30 6 0 1.106009 8.692034 11.285531 31 6 0 0.181526 8.766093 14.884553 32 1 0 5.317162 7.915502 0.471498 33 1 0 4.802924 5.067303 3.464011 34 1 0 1.185819 6.309771 3.205637 35 1 0 -0.324369 9.998856 1.692562 36 1 0 2.602157 8.914917 6.603879 37 1 0 1.589018 4.616059 9.948803 38 1 0 1.185050 5.360340 11.995464 39 1 0 0.551867 6.208743 14.207465 40 1 0 0.628617 10.238491 12.697445 41 1 0 1.264222 9.377136 10.460269 42 1 0 4.686273 8.593310 4.959629 43 1 0 5.020473 6.926671 5.497960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042305 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783325 4.440111 4.574337 0.966317 0.000000 6 N 6.829175 5.649116 5.606926 4.196914 4.774255 7 N 6.505901 5.404065 3.606010 4.007192 4.652605 8 N 5.305544 5.470411 3.705394 2.860491 3.636319 9 N 2.600030 7.603417 4.753432 4.200944 4.245317 10 N 9.344720 14.553211 11.587059 11.713737 11.622077 11 C 7.256781 5.487669 4.846000 4.597540 5.175909 12 C 5.563034 5.611805 4.974932 3.038502 3.745264 13 C 4.272395 5.825704 2.989440 2.349926 3.198004 14 C 3.328419 4.911930 2.858750 1.407391 1.950055 15 C 4.522382 3.618717 2.365658 2.464121 2.521124 16 C 5.018637 2.345366 3.633778 2.788992 2.479986 17 C 6.300564 1.344003 4.096246 4.175561 3.811058 18 C 7.038005 2.371358 3.630932 5.064755 4.817359 19 C 6.694981 3.613777 2.370028 4.878180 4.826635 20 C 5.540083 4.077082 1.367335 3.766037 3.878575 21 C 2.809766 5.800697 2.878962 2.392759 2.686602 22 C 1.770633 6.631846 4.191142 2.863748 2.974102 23 C 1.687803 8.354608 6.612339 4.430532 4.356160 24 C 2.559170 8.494004 6.076749 4.895023 4.861295 25 C 3.990340 9.714168 7.079218 6.353917 6.296956 26 C 4.679364 10.781683 8.433987 7.299580 7.208337 27 C 6.057570 11.954879 9.447633 8.639371 8.540984 28 C 6.762157 12.167144 9.300897 9.130576 9.050610 29 C 6.313046 11.238858 8.095983 8.401493 8.350946 30 C 5.004747 9.986155 6.894714 7.018372 6.983738 31 C 8.186202 13.474004 10.544458 10.555085 10.467966 32 H 8.300981 5.779252 5.417497 5.614776 6.131383 33 H 5.001407 5.995350 5.572375 2.734275 3.438118 34 H 4.727598 2.553018 4.533193 2.444446 1.976825 35 H 8.020770 2.594916 4.540035 6.106414 5.794827 36 H 3.758283 6.093417 2.210764 3.374654 3.651014 37 H 2.421034 9.118041 7.680091 5.202409 5.082694 38 H 4.390401 10.814068 8.819982 7.142775 7.036675 39 H 6.744479 12.806739 10.474551 9.422759 9.307681 40 H 7.148226 11.600365 8.227368 9.033905 8.997072 41 H 4.957534 9.324388 5.952470 6.588792 6.587578 42 H 4.934995 6.228738 2.323991 3.301757 4.061692 43 H 3.925803 6.718713 3.884705 2.526782 3.470941 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936725 6.036995 0.000000 10 N 15.566910 14.363831 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012201 15.524444 12 C 1.319137 2.206125 1.346571 6.800283 14.323523 13 C 3.592199 2.428422 1.439834 4.682739 12.120111 14 C 4.340022 3.387491 2.478672 3.777659 11.369010 15 C 4.482759 3.303563 2.947893 4.632054 12.041643 16 C 4.460841 3.850166 3.559754 5.553121 12.877646 17 C 5.168108 4.472738 4.548741 6.587303 13.652070 18 C 5.874868 4.697134 5.042514 6.827103 13.622797 19 C 5.850649 4.224806 4.600179 6.120059 12.869209 20 C 5.188322 3.491713 3.579604 5.030906 12.095720 21 C 5.767554 4.600524 3.769623 2.379251 9.926794 22 C 6.743593 5.842386 4.855290 1.339705 8.896607 23 C 8.468267 7.977295 6.822885 2.304714 7.768963 24 C 8.874417 8.025365 7.009408 1.339942 6.856458 25 C 10.296608 9.332819 8.372384 2.436479 5.385724 26 C 11.293265 10.499683 9.459118 3.716077 4.829116 27 C 12.611853 11.721021 10.725847 4.856804 3.506407 28 C 13.018559 11.903397 11.024834 5.057465 2.591648 29 C 12.171316 10.893762 10.114243 4.212881 3.509397 30 C 10.802089 9.572593 8.763560 2.828319 4.830575 31 C 14.422430 13.254437 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959800 16.437890 33 H 2.149902 3.232512 2.133461 6.590626 14.018041 34 H 4.273097 4.208256 3.682802 5.762719 13.110042 35 H 6.717347 5.604417 6.058037 7.738750 14.268322 36 H 6.273225 4.753292 4.178666 2.555611 9.722328 37 H 9.186768 8.875792 7.669467 3.341785 7.708452 38 H 11.140486 10.560486 9.434457 4.075710 5.628158 39 H 13.410435 12.627171 11.584122 5.820760 3.487140 40 H 12.669048 11.238282 10.564776 4.851116 3.491907 41 H 10.206126 8.824235 8.120634 2.463808 5.650242 42 H 4.203647 2.493006 2.050391 4.788152 11.993890 43 H 3.979195 3.228333 2.077159 4.580772 11.845928 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318207 3.260442 1.546910 0.000000 15 C 4.175307 3.769208 2.560647 1.565626 0.000000 16 C 4.336260 3.964794 3.592624 2.567064 1.398178 17 C 4.834099 4.965855 4.735897 3.838489 2.399874 18 C 5.235229 5.726565 5.119215 4.367539 2.801926 19 C 5.061121 5.558035 4.437915 3.854396 2.415104 20 C 4.524973 4.648142 3.161148 2.586977 1.395406 21 C 5.669662 4.643141 2.498231 1.475730 2.421498 22 C 6.833604 5.524923 3.579626 2.567754 3.604818 23 C 8.826893 7.186667 5.644178 4.730535 5.829258 24 C 9.026530 7.612854 5.691737 4.790217 5.745882 25 C 10.389371 9.037847 7.010303 6.158537 7.019348 26 C 11.499003 10.007401 8.130668 7.293086 8.227591 27 C 12.764273 11.329789 9.365495 8.552040 9.422504 28 C 13.027496 11.768288 9.623060 8.834984 9.575098 29 C 12.065705 10.962964 8.703048 7.930819 8.565211 30 C 10.722706 9.592779 7.362324 6.557844 7.235480 31 C 14.400744 13.176116 10.995094 10.229278 10.928553 32 H 1.081618 3.130889 4.450751 5.275609 4.927749 33 H 3.147307 1.080318 2.848051 3.369267 4.163700 34 H 4.479253 3.732675 3.827616 2.795287 2.180166 35 H 6.035847 6.692032 6.195920 5.450901 3.885736 36 H 5.947993 5.250826 2.899896 2.193615 2.666095 37 H 9.653502 7.905127 6.556428 5.676224 6.790746 38 H 11.473028 9.843382 8.175128 7.340163 8.366423 39 H 13.633148 12.115724 10.247179 9.440241 10.354449 40 H 12.455254 11.502721 9.154357 8.424730 8.937769 41 H 10.015810 9.048024 6.724761 5.945215 6.499978 42 H 3.740897 3.332625 1.088033 2.175500 2.830997 43 H 4.104056 2.769072 1.092975 2.151245 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384012 1.379280 0.000000 20 C 2.398580 2.733156 2.381835 1.366510 0.000000 21 C 3.538915 4.671886 4.971231 4.254827 2.987006 22 C 4.474717 5.641981 6.060794 5.459845 4.277186 23 C 6.408361 7.592675 8.189986 7.755531 6.643750 24 C 6.517560 7.594722 7.959686 7.358776 6.286142 25 C 7.820584 8.806835 9.050452 8.391009 7.397350 26 C 8.938051 9.958834 10.296400 9.707895 8.707704 27 C 10.162480 11.119389 11.365103 10.734029 9.790830 28 C 10.402672 11.258918 11.332997 10.608552 9.745574 29 C 9.466577 10.260253 10.219283 9.422571 8.599480 30 C 8.142522 8.994667 9.022571 8.242517 7.350122 31 C 11.761749 12.569321 12.581599 11.838757 11.028551 32 H 4.991584 5.228959 5.482434 5.380879 5.081678 33 H 4.291685 5.436384 6.344442 6.226976 5.234013 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142869 1.089472 2.174608 3.385413 36 H 3.942110 4.855710 4.843334 3.890894 2.681398 37 H 7.263542 8.452235 9.128727 8.766442 7.671523 38 H 8.980441 10.069286 10.546034 10.045940 9.003864 39 H 11.042396 12.022491 12.328933 11.741162 10.787883 40 H 9.885428 10.581966 10.399942 9.539191 8.805970 41 H 7.480659 8.266143 8.179963 7.324979 6.469241 42 H 4.063398 5.020001 5.105659 4.178579 2.922639 43 H 4.456360 5.692587 6.161010 5.488646 4.176794 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806903 3.604294 2.552254 1.470986 0.000000 26 C 6.025743 4.730217 3.019367 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415588 6.329920 5.216391 4.264839 2.794077 29 C 6.470040 5.545691 4.968257 3.756249 2.421082 30 C 5.104429 4.161588 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596844 7.812227 9.863198 10.017683 11.360718 33 H 4.654363 5.288869 6.638600 7.237692 8.683240 34 H 3.870426 4.582639 6.218841 6.559049 7.926903 35 H 6.000509 7.045091 9.117842 8.853706 9.880119 36 H 1.085194 2.090697 4.461842 3.871137 4.926573 37 H 4.840930 3.489096 1.081564 2.236270 2.941249 38 H 6.210316 4.846664 2.714176 2.746280 2.166531 39 H 8.159177 6.876607 5.058825 4.653252 3.404733 40 H 6.950265 6.187129 5.913883 4.624604 3.405423 41 H 4.471479 3.770236 4.065596 2.666619 2.148207 42 H 2.699242 3.903702 6.116553 5.923466 7.116791 43 H 2.778300 3.507889 5.245296 5.415558 6.729258 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452039 3.716600 32 H 12.502043 13.750759 13.965152 12.959514 11.630999 33 H 9.539232 10.890034 11.444716 10.749479 9.379873 34 H 8.928890 10.209126 10.590508 9.768201 8.424146 35 H 11.120462 12.141316 12.055455 10.926477 9.786665 36 H 6.254570 7.324994 7.311832 6.218238 4.919960 37 H 2.887105 4.220480 5.268556 5.306240 4.316678 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322997 9.471828 9.578284 8.555813 7.269462 43 H 7.741915 8.990987 9.345488 8.531631 7.206630 31 32 33 34 35 31 C 0.000000 32 H 15.324309 0.000000 33 H 12.863404 4.163150 0.000000 34 H 11.976611 5.207867 3.833266 0.000000 35 H 13.259120 6.136630 7.331260 4.263732 0.000000 36 H 8.628510 6.780574 5.431968 4.510083 5.818978 37 H 6.600413 10.705358 7.251575 6.964303 10.039974 38 H 4.577451 12.506198 9.271492 8.840955 11.399297 39 H 2.671262 14.638916 11.610175 11.020541 13.105554 40 H 2.674189 13.298591 11.376393 10.287845 11.048668 41 H 4.595639 10.878339 8.946770 7.876838 8.932125 42 H 10.900767 4.582660 3.831868 4.532574 6.144577 43 H 10.719469 5.131387 2.764331 4.509976 7.244771 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611536 2.214941 0.000000 39 H 8.327160 4.663531 2.452276 0.000000 40 H 6.540509 6.331599 4.959713 4.304058 0.000000 41 H 4.107976 4.799473 4.300900 4.958593 2.480097 42 H 2.674047 7.092487 8.497860 10.406822 8.890725 43 H 3.320306 6.076497 7.705934 9.815261 9.060306 41 42 43 41 H 0.000000 42 H 6.525478 0.000000 43 H 6.688701 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169513 0.0584900 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941804158 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000039 -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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1825. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1895 1852. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1825. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3064 2927. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000830 0.000000043 0.000000304 2 9 -0.000001129 -0.000001318 0.000000627 3 9 -0.000001190 0.000000038 -0.000000362 4 8 0.000000006 -0.000000084 0.000000053 5 1 0.000000196 -0.000000286 0.000000293 6 7 -0.000000784 0.000000223 -0.000000468 7 7 -0.000001159 0.000000348 -0.000000760 8 7 -0.000000654 0.000000330 -0.000000562 9 7 0.000000397 0.000000076 0.000000006 10 7 0.000001581 0.000000344 0.000000389 11 6 -0.000001155 0.000000408 -0.000000593 12 6 -0.000000496 0.000000299 -0.000000555 13 6 -0.000000552 0.000000394 -0.000000543 14 6 -0.000000246 0.000000065 0.000000054 15 6 -0.000000824 -0.000000284 -0.000000138 16 6 -0.000000733 -0.000000631 0.000000234 17 6 -0.000001295 -0.000001041 0.000000248 18 6 -0.000001626 -0.000001068 0.000000228 19 6 -0.000001580 -0.000000690 -0.000000065 20 6 -0.000001252 -0.000000439 -0.000000261 21 6 -0.000000136 -0.000000065 -0.000000307 22 6 0.000000256 0.000000205 0.000000149 23 6 0.000001175 0.000000236 0.000000287 24 6 0.000000838 0.000000072 0.000000295 25 6 0.000001018 0.000000182 0.000000244 26 6 0.000001571 0.000000235 0.000000258 27 6 0.000001667 0.000000315 0.000000482 28 6 0.000001321 0.000000239 0.000000296 29 6 0.000000803 0.000000265 0.000000146 30 6 0.000000691 0.000000101 0.000000082 31 6 0.000001478 0.000000282 0.000000306 32 1 -0.000001566 0.000000215 -0.000000760 33 1 -0.000000059 0.000000425 -0.000000281 34 1 -0.000000492 -0.000000689 0.000000413 35 1 -0.000001895 -0.000001341 0.000000295 36 1 -0.000000453 0.000000154 -0.000000266 37 1 0.000001589 0.000000188 0.000000428 38 1 0.000001817 0.000000307 0.000000487 39 1 0.000002073 0.000000343 0.000000519 40 1 0.000000538 0.000000176 0.000000060 41 1 0.000000279 0.000000130 -0.000000000 42 1 -0.000000763 0.000000550 -0.000000738 43 1 -0.000000087 0.000000748 -0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000725 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 0.000000032 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 27 DE= -3.87D-11 DEPred=-2.20D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 9.79D-05 DXMaxT set to 6.17D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00284 0.00413 0.00586 0.00979 Eigenvalues --- 0.01215 0.01502 0.01543 0.01720 0.01797 Eigenvalues --- 0.01822 0.01879 0.01880 0.02030 0.02074 Eigenvalues --- 0.02075 0.02133 0.02138 0.02142 0.02175 Eigenvalues --- 0.02179 0.02183 0.02209 0.02215 0.02229 Eigenvalues --- 0.02304 0.02356 0.02411 0.02482 0.02517 Eigenvalues --- 0.02547 0.03067 0.04111 0.04729 0.05045 Eigenvalues --- 0.05537 0.06333 0.06493 0.07178 0.07345 Eigenvalues --- 0.07836 0.08368 0.09404 0.12023 0.12832 Eigenvalues --- 0.15468 0.15717 0.15832 0.15928 0.15982 Eigenvalues --- 0.15990 0.16002 0.16005 0.16023 0.16148 Eigenvalues --- 0.16251 0.16412 0.18888 0.21014 0.22041 Eigenvalues --- 0.22509 0.22971 0.23376 0.23662 0.23787 Eigenvalues --- 0.23898 0.24284 0.24333 0.24754 0.24945 Eigenvalues --- 0.25094 0.25114 0.25251 0.25860 0.26436 Eigenvalues --- 0.27454 0.28295 0.32272 0.32917 0.34325 Eigenvalues --- 0.34435 0.34757 0.34957 0.35199 0.35322 Eigenvalues --- 0.35369 0.35392 0.35451 0.35537 0.35739 Eigenvalues --- 0.35818 0.35904 0.36248 0.36845 0.39956 Eigenvalues --- 0.40390 0.40872 0.41235 0.41841 0.42472 Eigenvalues --- 0.43289 0.44009 0.44673 0.45491 0.45769 Eigenvalues --- 0.46471 0.46649 0.46771 0.47126 0.48828 Eigenvalues --- 0.49465 0.51310 0.51637 0.52250 0.52383 Eigenvalues --- 0.54145 0.54521 0.54898 0.56351 0.57074 Eigenvalues --- 0.60168 0.65739 1.26909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-9.15151537D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.22656207D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18949 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53168 R14 2.53212 0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 -0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95860 0.00000 0.00000 0.00000 0.00000 2.95860 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 -0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 -0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 -0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 -0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 -0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94745 A50 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 -0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 -0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00000 -0.00000 3.13408 D5 -2.86982 0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 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0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D30 1.14578 0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 -0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 -0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 -0.00000 -0.00000 -3.07158 D38 1.16782 -0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04701 D40 -3.12787 0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08429 -0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 0.00000 0.00000 -0.00000 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-3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09827 -0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 -0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 -0.00000 -0.00000 -3.11445 D73 -3.06971 0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 -0.00000 -0.00000 0.01430 D75 0.00585 -0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 0.00000 0.00000 -3.12784 D78 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D79 -3.08221 0.00000 0.00000 0.00001 0.00001 -3.08220 D80 0.05956 0.00000 0.00000 0.00001 0.00001 0.05957 D81 0.07055 0.00000 0.00000 0.00001 0.00001 0.07057 D82 -3.07086 0.00000 0.00000 0.00001 0.00001 -3.07085 D83 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00256 D86 -3.13376 0.00000 0.00000 0.00000 0.00000 -3.13375 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D88 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00204 0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.600305D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196443 5.350188 7.723158 2 9 0 -0.349436 7.412042 1.489267 3 9 0 2.971403 10.154757 4.811135 4 8 0 2.745312 5.923764 5.047992 5 1 0 1.798623 5.737170 4.995725 6 7 0 5.143343 6.097603 1.608036 7 7 0 4.904014 8.155713 2.515009 8 7 0 4.750551 7.200105 3.456649 9 7 0 1.891739 7.720059 8.748353 10 7 0 -0.117100 9.163168 15.934887 11 6 0 5.137802 7.444164 1.428357 12 6 0 4.891402 5.983091 2.897817 13 6 0 4.430256 7.545453 4.817262 14 6 0 2.935062 7.315248 5.140263 15 6 0 2.024676 8.095440 4.133444 16 6 0 1.202128 7.392420 3.247962 17 6 0 0.435216 8.101051 2.335395 18 6 0 0.406697 9.497954 2.326267 19 6 0 1.253122 10.175421 3.178921 20 6 0 2.059722 9.487344 4.041067 21 6 0 2.584426 7.837527 6.475200 22 6 0 2.216602 7.116235 7.597409 23 6 0 1.753633 5.498228 9.345096 24 6 0 1.639254 6.840776 9.727412 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062234 6.429262 12.132875 27 6 0 0.706621 6.900056 13.386416 28 6 0 0.548779 8.276649 13.592381 29 6 0 0.751089 9.173225 12.534590 30 6 0 1.105995 8.692032 11.285529 31 6 0 0.181531 8.766090 14.884557 32 1 0 5.317175 7.915494 0.471503 33 1 0 4.802910 5.067300 3.464016 34 1 0 1.185818 6.309775 3.205632 35 1 0 -0.324358 9.998861 1.692549 36 1 0 2.602151 8.914919 6.603878 37 1 0 1.589015 4.616060 9.948802 38 1 0 1.185079 5.360341 11.995470 39 1 0 0.551898 6.208743 14.207473 40 1 0 0.628594 10.238488 12.697443 41 1 0 1.264195 9.377134 10.460265 42 1 0 4.686269 8.593310 4.959629 43 1 0 5.020467 6.926672 5.497964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042310 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790476 4.945397 4.243645 0.000000 5 H 2.783326 4.440113 4.574337 0.966317 0.000000 6 N 6.829170 5.649113 5.606929 4.196912 4.774254 7 N 6.505900 5.404066 3.606016 4.007193 4.652608 8 N 5.305540 5.470408 3.705397 2.860490 3.636318 9 N 2.600030 7.603424 4.753432 4.200944 4.245318 10 N 9.344720 14.553225 11.587060 11.713736 11.622078 11 C 7.256779 5.487669 4.846006 4.597541 5.175911 12 C 5.563029 5.611799 4.974934 3.038499 3.745261 13 C 4.272393 5.825702 2.989441 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522384 3.618717 2.365658 2.464121 2.521124 16 C 5.018641 2.345366 3.633778 2.788992 2.479987 17 C 6.300569 1.344003 4.096247 4.175561 3.811059 18 C 7.038010 2.371358 3.630932 5.064755 4.817360 19 C 6.694984 3.613777 2.370029 4.878180 4.826636 20 C 5.540085 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800699 2.878962 2.392759 2.686602 22 C 1.770633 6.631851 4.191141 2.863748 2.974103 23 C 1.687803 8.354617 6.612339 4.430531 4.356161 24 C 2.559170 8.494013 6.076748 4.895023 4.861297 25 C 3.990339 9.714179 7.079218 6.353916 6.296957 26 C 4.679363 10.781700 8.433986 7.299579 7.208340 27 C 6.057570 11.954896 9.447633 8.639371 8.540987 28 C 6.762156 12.167157 9.300897 9.130576 9.050611 29 C 6.313046 11.238865 8.095985 8.401493 8.350945 30 C 5.004747 9.986161 6.894715 7.018372 6.983737 31 C 8.186201 13.474018 10.544459 10.555084 10.467967 32 H 8.300980 5.779255 5.417504 5.614777 6.131386 33 H 5.001399 5.995341 5.572375 2.734268 3.438110 34 H 4.727601 2.553019 4.533193 2.444446 1.976826 35 H 8.020776 2.594916 4.540035 6.106414 5.794828 36 H 3.758283 6.093418 2.210763 3.374654 3.651014 37 H 2.421034 9.118050 7.680090 5.202409 5.082696 38 H 4.390400 10.814089 8.819980 7.142774 7.036680 39 H 6.744478 12.806760 10.474551 9.422758 9.307685 40 H 7.148226 11.600368 8.227370 9.033905 8.997070 41 H 4.957534 9.324387 5.952473 6.588792 6.587575 42 H 4.934994 6.228735 2.323991 3.301758 4.061692 43 H 3.925799 6.718712 3.884704 2.526783 3.470942 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011829 6.936726 6.036993 0.000000 10 N 15.566907 14.363832 13.537136 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012201 15.524444 12 C 1.319137 2.206125 1.346571 6.800279 14.323518 13 C 3.592199 2.428422 1.439834 4.682737 12.120108 14 C 4.340022 3.387493 2.478672 3.777659 11.369011 15 C 4.482759 3.303567 2.947892 4.632058 12.041648 16 C 4.460839 3.850168 3.559752 5.553126 12.877654 17 C 5.168106 4.472740 4.548739 6.587309 13.652082 18 C 5.874867 4.697136 5.042513 6.827111 13.622811 19 C 5.850649 4.224809 4.600178 6.120065 12.869220 20 C 5.188323 3.491717 3.579604 5.030910 12.095726 21 C 5.767554 4.600527 3.769623 2.379251 9.926794 22 C 6.743591 5.842387 4.855289 1.339705 8.896608 23 C 8.468263 7.977293 6.822881 2.304714 7.768962 24 C 8.874413 8.025365 7.009405 1.339942 6.856458 25 C 10.296604 9.332819 8.372381 2.436479 5.385724 26 C 11.293259 10.499679 9.459111 3.716077 4.829116 27 C 12.611846 11.721019 10.725842 4.856804 3.506407 28 C 13.018556 11.903398 11.024831 5.057465 2.591648 29 C 12.171316 10.893766 10.114243 4.212882 3.509397 30 C 10.802089 9.572597 8.763561 2.828320 4.830575 31 C 14.422427 13.254438 12.406665 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959802 16.437892 33 H 2.149902 3.232512 2.133461 6.590619 14.018033 34 H 4.273094 4.208257 3.682800 5.762723 13.110049 35 H 6.717344 5.604418 6.058034 7.738759 14.268340 36 H 6.273226 4.753295 4.178667 2.555611 9.722329 37 H 9.186762 8.875790 7.669463 3.341785 7.708451 38 H 11.140476 10.560480 9.434447 4.075710 5.628158 39 H 13.410426 12.627166 11.584114 5.820760 3.487140 40 H 12.669050 11.238288 10.564780 4.851117 3.491907 41 H 10.206129 8.824242 8.120639 2.463809 5.650243 42 H 4.203647 2.493005 2.050391 4.788151 11.993889 43 H 3.979195 3.228332 2.077159 4.580767 11.845921 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318208 3.260441 1.546910 0.000000 15 C 4.175309 3.769206 2.560646 1.565626 0.000000 16 C 4.336262 3.964789 3.592622 2.567064 1.398178 17 C 4.834101 4.965850 4.735895 3.838489 2.399874 18 C 5.235231 5.726562 5.119213 4.367539 2.801926 19 C 5.061124 5.558032 4.437913 3.854396 2.415104 20 C 4.524976 4.648141 3.161147 2.586977 1.395405 21 C 5.669663 4.643139 2.498230 1.475729 2.421499 22 C 6.833604 5.524920 3.579624 2.567754 3.604821 23 C 8.826891 7.186660 5.644175 4.730534 5.829261 24 C 9.026529 7.612848 5.691734 4.790217 5.745886 25 C 10.389370 9.037841 7.010300 6.158537 7.019352 26 C 11.498999 10.007392 8.130661 7.293085 8.227596 27 C 12.764270 11.329781 9.365489 8.552040 9.422510 28 C 13.027496 11.768283 9.623057 8.834984 9.575103 29 C 12.065708 10.962963 8.703049 7.930819 8.565215 30 C 10.722709 9.592778 7.362326 6.557844 7.235483 31 C 14.400744 13.176111 10.995092 10.229279 10.928558 32 H 1.081618 3.130889 4.450751 5.275612 4.927753 33 H 3.147307 1.080318 2.848051 3.369263 4.163695 34 H 4.479254 3.732670 3.827615 2.795287 2.180165 35 H 6.035848 6.692027 6.195918 5.450901 3.885736 36 H 5.947996 5.250826 2.899897 2.193615 2.666095 37 H 9.653499 7.905121 6.556424 5.676224 6.790750 38 H 11.473021 9.843371 8.175118 7.340162 8.366430 39 H 13.633143 12.115714 10.247171 9.440240 10.354456 40 H 12.455259 11.502721 9.154360 8.424731 8.937772 41 H 10.015815 9.048026 6.724766 5.945216 6.499979 42 H 3.740896 3.332625 1.088033 2.175499 2.830995 43 H 4.104055 2.769074 1.092975 2.151245 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538917 4.671888 4.971234 4.254829 2.987007 22 C 4.474721 5.641986 6.060799 5.459849 4.277188 23 C 6.408366 7.592682 8.189994 7.755537 6.643753 24 C 6.517566 7.594730 7.959694 7.358783 6.286146 25 C 7.820591 8.806844 9.050463 8.391017 7.397355 26 C 8.938061 9.958848 10.296415 9.707906 8.707710 27 C 10.162490 11.119403 11.365119 10.734041 9.790837 28 C 10.402679 11.258929 11.333009 10.608562 9.745580 29 C 9.466582 10.260260 10.219291 9.422578 8.599484 30 C 8.142526 8.994672 9.022577 8.242523 7.350126 31 C 11.761757 12.569332 12.581612 11.838768 11.028557 32 H 4.991588 5.228963 5.482438 5.380884 5.081683 33 H 4.291678 5.436376 6.344435 6.226972 5.234010 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142869 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843336 3.890896 2.681399 37 H 7.263547 8.452242 9.128735 8.766448 7.671526 38 H 8.980453 10.069303 10.546052 10.045952 9.003870 39 H 11.042408 12.022508 12.328952 11.741176 10.787890 40 H 9.885430 10.581969 10.399947 9.539196 8.805974 41 H 7.480659 8.266143 8.179964 7.324981 6.469243 42 H 4.063395 5.019998 5.105655 4.178576 2.922636 43 H 4.456360 5.692587 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730217 3.019366 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470041 5.545691 4.968257 3.756249 2.421082 30 C 5.104430 4.161588 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596846 7.812228 9.863197 10.017684 11.360719 33 H 4.654359 5.288863 6.638591 7.237684 8.683232 34 H 3.870427 4.582642 6.218845 6.559054 7.926908 35 H 6.000512 7.045097 9.117852 8.853717 9.880132 36 H 1.085194 2.090697 4.461842 3.871137 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210314 4.846663 2.714176 2.746280 2.166531 39 H 8.159176 6.876607 5.058825 4.653252 3.404733 40 H 6.950266 6.187129 5.913883 4.624604 3.405423 41 H 4.471481 3.770237 4.065596 2.666618 2.148207 42 H 2.699242 3.903702 6.116551 5.923465 7.116790 43 H 2.778298 3.507886 5.245291 5.415553 6.729251 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502041 13.750757 13.965153 12.959518 11.631003 33 H 9.539220 10.890023 11.444708 10.749474 9.379869 34 H 8.928899 10.209135 10.590514 9.768204 8.424148 35 H 11.120481 12.141336 12.055471 10.926487 9.786674 36 H 6.254570 7.324994 7.311833 6.218240 4.919962 37 H 2.887105 4.220479 5.268555 5.306239 4.316677 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322992 9.471824 9.578283 8.555816 7.269465 43 H 7.741903 8.990976 9.345481 8.531629 7.206629 31 32 33 34 35 31 C 0.000000 32 H 15.324310 0.000000 33 H 12.863396 4.163150 0.000000 34 H 11.976618 5.207870 3.833258 0.000000 35 H 13.259138 6.136633 7.331253 4.263732 0.000000 36 H 8.628511 6.780578 5.431965 4.510084 5.818981 37 H 6.600412 10.705356 7.251565 6.964308 10.039983 38 H 4.577451 12.506193 9.271477 8.840966 11.399319 39 H 2.671262 14.638912 11.610162 11.020552 13.105577 40 H 2.674189 13.298598 11.376391 10.287845 11.048675 41 H 4.595639 10.878346 8.946769 7.876836 8.932127 42 H 10.900766 4.582658 3.831868 4.532571 6.144573 43 H 10.719463 5.131386 2.764334 4.509976 7.244770 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611534 2.214942 0.000000 39 H 8.327160 4.663531 2.452276 0.000000 40 H 6.540512 6.331597 4.959713 4.304059 0.000000 41 H 4.107979 4.799472 4.300900 4.958593 2.480097 42 H 2.674048 7.092486 8.497852 10.406815 8.890731 43 H 3.320304 6.076492 7.705918 9.815247 9.060307 41 42 43 41 H 0.000000 42 H 6.525486 0.000000 43 H 6.688705 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169515 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940178567 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3459 1166. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1983 735. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000855 0.000000051 0.000000241 2 9 -0.000001177 -0.000001331 0.000000612 3 9 -0.000001231 -0.000000005 -0.000000469 4 8 0.000000038 -0.000000046 0.000000041 5 1 0.000000128 -0.000000313 0.000000301 6 7 -0.000000835 0.000000241 -0.000000510 7 7 -0.000001065 0.000000322 -0.000000785 8 7 -0.000000774 0.000000357 -0.000000522 9 7 0.000000386 0.000000134 -0.000000003 10 7 0.000001590 0.000000335 0.000000357 11 6 -0.000001207 0.000000396 -0.000000602 12 6 -0.000000336 0.000000304 -0.000000530 13 6 -0.000000571 0.000000418 -0.000000442 14 6 -0.000000241 0.000000041 -0.000000100 15 6 -0.000000838 -0.000000292 -0.000000072 16 6 -0.000000735 -0.000000631 0.000000262 17 6 -0.000001189 -0.000001013 0.000000287 18 6 -0.000001563 -0.000000996 0.000000243 19 6 -0.000001595 -0.000000836 -0.000000071 20 6 -0.000001269 -0.000000346 -0.000000207 21 6 -0.000000150 0.000000050 -0.000000287 22 6 0.000000264 0.000000156 0.000000135 23 6 0.000001174 0.000000211 0.000000312 24 6 0.000000845 0.000000078 0.000000325 25 6 0.000001024 0.000000196 0.000000234 26 6 0.000001556 0.000000274 0.000000289 27 6 0.000001667 0.000000271 0.000000424 28 6 0.000001332 0.000000251 0.000000257 29 6 0.000000825 0.000000252 0.000000133 30 6 0.000000686 0.000000104 0.000000095 31 6 0.000001452 0.000000315 0.000000390 32 1 -0.000001575 0.000000204 -0.000000771 33 1 -0.000000051 0.000000425 -0.000000299 34 1 -0.000000489 -0.000000707 0.000000384 35 1 -0.000001919 -0.000001335 0.000000316 36 1 -0.000000458 0.000000126 -0.000000242 37 1 0.000001569 0.000000149 0.000000458 38 1 0.000001799 0.000000275 0.000000478 39 1 0.000002051 0.000000332 0.000000533 40 1 0.000000551 0.000000191 0.000000070 41 1 0.000000300 0.000000139 0.000000006 42 1 -0.000000760 0.000000541 -0.000000722 43 1 -0.000000064 0.000000712 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000033 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 28 DE= 1.05D-11 DEPred=-1.60D-12 R=-6.54D+00 Trust test=-6.54D+00 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00290 0.00427 0.00577 0.00862 Eigenvalues --- 0.01207 0.01507 0.01557 0.01703 0.01797 Eigenvalues --- 0.01811 0.01842 0.01933 0.02034 0.02073 Eigenvalues --- 0.02075 0.02136 0.02139 0.02144 0.02171 Eigenvalues --- 0.02179 0.02184 0.02209 0.02215 0.02246 Eigenvalues --- 0.02319 0.02372 0.02421 0.02483 0.02515 Eigenvalues --- 0.02555 0.03087 0.04136 0.04731 0.05048 Eigenvalues --- 0.05530 0.06320 0.06506 0.07220 0.07304 Eigenvalues --- 0.07853 0.08376 0.09474 0.12060 0.12792 Eigenvalues --- 0.15431 0.15712 0.15859 0.15930 0.15935 Eigenvalues --- 0.15988 0.16002 0.16005 0.16034 0.16144 Eigenvalues --- 0.16215 0.16431 0.18840 0.21022 0.22038 Eigenvalues --- 0.22521 0.22970 0.23375 0.23552 0.23685 Eigenvalues --- 0.23899 0.24202 0.24314 0.24778 0.24942 Eigenvalues --- 0.25078 0.25124 0.25251 0.25858 0.26261 Eigenvalues --- 0.27551 0.28554 0.32418 0.32979 0.34324 Eigenvalues --- 0.34494 0.34742 0.34956 0.35197 0.35321 Eigenvalues --- 0.35368 0.35386 0.35454 0.35540 0.35758 Eigenvalues --- 0.35845 0.35908 0.36446 0.36812 0.40017 Eigenvalues --- 0.40612 0.40888 0.41208 0.41894 0.42469 Eigenvalues --- 0.43156 0.44016 0.44663 0.45442 0.45744 Eigenvalues --- 0.46549 0.46610 0.46774 0.47164 0.48837 Eigenvalues --- 0.49528 0.51630 0.51671 0.52241 0.52419 Eigenvalues --- 0.54219 0.54566 0.55186 0.56193 0.57058 Eigenvalues --- 0.60342 0.66192 1.26861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.96031065D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.10470810D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18949 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 -0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53168 0.00000 0.00000 -0.00000 -0.00000 2.53168 R14 2.53212 0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95860 -0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90345 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 -0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95211 A23 1.95755 -0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 -0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 -0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 -0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A61 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00001 0.00001 3.08333 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00001 0.00001 3.13409 D5 -2.86982 0.00000 0.00000 0.00001 0.00001 -2.86981 D6 -0.77012 0.00000 0.00000 0.00001 0.00001 -0.77011 D7 1.29464 -0.00000 0.00000 0.00001 0.00001 1.29465 D8 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D45 0.09483 -0.00000 0.00000 -0.00001 -0.00001 0.09481 D46 -3.03372 -0.00000 0.00000 -0.00001 -0.00001 -3.03373 D47 -1.96087 -0.00000 0.00000 -0.00002 -0.00002 -1.96089 D48 1.19377 -0.00000 0.00000 -0.00001 -0.00001 1.19376 D49 2.22411 -0.00000 0.00000 -0.00001 -0.00001 2.22409 D50 -0.90444 -0.00000 0.00000 -0.00001 -0.00001 -0.90445 D51 -3.10619 -0.00000 0.00000 0.00000 0.00000 -3.10619 D52 -0.03186 0.00000 0.00000 -0.00000 -0.00000 -0.03186 D53 -0.02331 -0.00000 0.00000 0.00000 0.00000 -0.02331 D54 3.05101 0.00000 0.00000 -0.00000 -0.00000 3.05101 D55 0.06023 0.00000 0.00000 -0.00000 -0.00000 0.06023 D56 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D57 -3.02156 0.00000 0.00000 -0.00000 -0.00000 -3.02157 D58 0.07757 0.00000 0.00000 -0.00000 -0.00000 0.07757 D59 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 0.00000 0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 0.00000 0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13954 D63 -3.10828 -0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09826 0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05303 D70 -0.04511 0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00001 0.00001 0.08473 D72 -3.11445 0.00000 0.00000 0.00001 0.00001 -3.11444 D73 -3.06971 -0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 0.00000 0.00000 -0.00001 -0.00001 -3.12785 D78 0.00314 -0.00000 0.00000 -0.00001 -0.00001 0.00313 D79 -3.08220 -0.00000 0.00000 -0.00011 -0.00011 -3.08231 D80 0.05957 -0.00000 0.00000 -0.00011 -0.00011 0.05946 D81 0.07057 -0.00000 0.00000 -0.00011 -0.00011 0.07045 D82 -3.07085 -0.00000 0.00000 -0.00011 -0.00011 -3.07096 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00801 -0.00000 0.00000 -0.00001 -0.00001 0.00801 D85 0.00256 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00001 -0.00001 -3.13377 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13915 D88 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 0.00000 0.00000 0.00001 0.00001 3.13549 D94 -0.00435 0.00000 0.00000 0.00001 0.00001 -0.00434 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000443 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-2.103976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196482 5.350185 7.723167 2 9 0 -0.349462 7.411983 1.489311 3 9 0 2.971383 10.154755 4.811125 4 8 0 2.745353 5.923759 5.048001 5 1 0 1.798667 5.737151 4.995735 6 7 0 5.143342 6.097640 1.608016 7 7 0 4.904001 8.155746 2.514996 8 7 0 4.750555 7.200133 3.456634 9 7 0 1.891754 7.720056 8.748354 10 7 0 -0.117127 9.163181 15.934873 11 6 0 5.137786 7.444201 1.428340 12 6 0 4.891414 5.983122 2.897798 13 6 0 4.430270 7.545476 4.817251 14 6 0 2.935082 7.315247 5.140266 15 6 0 2.024674 8.095424 4.133454 16 6 0 1.202124 7.392389 3.247986 17 6 0 0.435193 8.101007 2.335423 18 6 0 0.406660 9.497910 2.326288 19 6 0 1.253087 10.175390 3.178928 20 6 0 2.059703 9.487327 4.041070 21 6 0 2.584448 7.837525 6.475204 22 6 0 2.216628 7.116232 7.597414 23 6 0 1.753660 5.498226 9.345101 24 6 0 1.639267 6.840774 9.727414 25 6 0 1.264655 7.316665 11.067935 26 6 0 1.062108 6.429256 12.132845 27 6 0 0.706488 6.900054 13.386382 28 6 0 0.548767 8.276657 13.592374 29 6 0 0.751203 9.173239 12.534612 30 6 0 1.106114 8.692042 11.285554 31 6 0 0.181512 8.766101 14.884546 32 1 0 5.317146 7.915536 0.471486 33 1 0 4.802936 5.067328 3.463995 34 1 0 1.185827 6.309743 3.205660 35 1 0 -0.324407 9.998805 1.692574 36 1 0 2.602165 8.914917 6.603880 37 1 0 1.589053 4.616056 9.948810 38 1 0 1.184850 5.360326 11.995419 39 1 0 0.551664 6.208735 14.207415 40 1 0 0.628801 10.238509 12.697484 41 1 0 1.264411 9.377149 10.460312 42 1 0 4.686266 8.593337 4.959616 43 1 0 5.020497 6.926705 5.497948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042287 0.000000 3 F 5.671363 5.439234 0.000000 4 O 2.790476 4.945399 4.243646 0.000000 5 H 2.783322 4.440105 4.574339 0.966317 0.000000 6 N 6.829184 5.649114 5.606915 4.196914 4.774248 7 N 6.505911 5.404081 3.606003 4.007199 4.652609 8 N 5.305554 5.470413 3.705386 2.860492 3.636316 9 N 2.600030 7.603399 4.753435 4.200943 4.245319 10 N 9.344722 14.553176 11.587057 11.713736 11.622077 11 C 7.256791 5.487681 4.845991 4.597545 5.175909 12 C 5.563043 5.611797 4.974923 3.038499 3.745254 13 C 4.272406 5.825706 2.989436 2.349927 3.198004 14 C 3.328419 4.911931 2.858751 1.407391 1.950056 15 C 4.522377 3.618717 2.365658 2.464123 2.521123 16 C 5.018624 2.345366 3.633779 2.788993 2.479981 17 C 6.300550 1.344003 4.096247 4.175562 3.811054 18 C 7.037995 2.371358 3.630932 5.064756 4.817358 19 C 6.694976 3.613777 2.370029 4.878182 4.826636 20 C 5.540080 4.077083 1.367336 3.766038 3.878576 21 C 2.809766 5.800694 2.878965 2.392759 2.686606 22 C 1.770633 6.631834 4.191144 2.863747 2.974104 23 C 1.687803 8.354582 6.612342 4.430531 4.356156 24 C 2.559170 8.493978 6.076751 4.895022 4.861294 25 C 3.990341 9.714139 7.079219 6.353916 6.296955 26 C 4.679365 10.781610 8.433994 7.299579 7.208319 27 C 6.057572 11.954807 9.447638 8.639370 8.540969 28 C 6.762159 12.167112 9.300895 9.130576 9.050610 29 C 6.313048 11.238868 8.095976 8.401493 8.350961 30 C 5.004749 9.986172 6.894708 7.018373 6.983755 31 C 8.186204 13.473971 10.544456 10.555084 10.467966 32 H 8.300991 5.779272 5.417488 5.614783 6.131386 33 H 5.001416 5.995331 5.572366 2.734264 3.438099 34 H 4.727583 2.553018 4.533194 2.444448 1.976817 35 H 8.020760 2.594916 4.540035 6.106416 5.794826 36 H 3.758284 6.093418 2.210767 3.374654 3.651019 37 H 2.421033 9.118014 7.680093 5.202407 5.082690 38 H 4.390403 10.813960 8.819997 7.142775 7.036643 39 H 6.744480 12.806640 10.474560 9.422757 9.307656 40 H 7.148228 11.600405 8.227355 9.033905 8.997097 41 H 4.957535 9.324448 5.952457 6.588793 6.587611 42 H 4.935005 6.228738 2.323984 3.301757 4.061691 43 H 3.925822 6.718715 3.884701 2.526783 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011835 6.936730 6.037000 0.000000 10 N 15.566917 14.363834 13.537146 7.600280 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524448 12 C 1.319136 2.206125 1.346572 6.800287 14.323532 13 C 3.592199 2.428422 1.439834 4.682746 12.120119 14 C 4.340020 3.387495 2.478671 3.777658 11.369009 15 C 4.482752 3.303569 2.947890 4.632049 12.041632 16 C 4.460838 3.850179 3.559755 5.553108 12.877625 17 C 5.168100 4.472750 4.548740 6.587289 13.652043 18 C 5.874854 4.697137 5.042508 6.827094 13.622774 19 C 5.850632 4.224801 4.600169 6.120055 12.869195 20 C 5.188310 3.491711 3.579596 5.030903 12.095710 21 C 5.767553 4.600526 3.769622 2.379251 9.926792 22 C 6.743596 5.842392 4.855295 1.339705 8.896607 23 C 8.468278 7.977306 6.822896 2.304714 7.768966 24 C 8.874425 8.025373 7.009417 1.339942 6.856459 25 C 10.296616 9.332827 8.372394 2.436479 5.385724 26 C 11.293293 10.499711 9.459150 3.716080 4.829115 27 C 12.611878 11.721046 10.725876 4.856805 3.506407 28 C 13.018567 11.903402 11.024842 5.057464 2.591648 29 C 12.171306 10.893747 10.114229 4.212878 3.509398 30 C 10.802078 9.572578 8.763545 2.828316 4.830575 31 C 14.422437 13.254441 12.406674 6.455384 1.161914 32 H 2.150966 2.098648 3.121528 8.959804 16.437891 33 H 2.149902 3.232512 2.133461 6.590630 14.018053 34 H 4.273099 4.208273 3.682807 5.762706 13.110021 35 H 6.717329 5.604418 6.058029 7.738741 14.268297 36 H 6.273220 4.753290 4.178662 2.555611 9.722325 37 H 9.186779 8.875803 7.669478 3.341786 7.708459 38 H 11.140532 10.560534 9.434511 4.075717 5.628156 39 H 13.410471 12.627207 11.584164 5.820763 3.487140 40 H 12.669025 11.238252 10.564747 4.851111 3.491908 41 H 10.206098 8.824199 8.120597 2.463801 5.650242 42 H 4.203647 2.493002 2.050391 4.788158 11.993897 43 H 3.979197 3.228330 2.077160 4.580784 11.845945 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318209 3.260438 1.546910 0.000000 15 C 4.175308 3.769199 2.560647 1.565628 0.000000 16 C 4.336269 3.964785 3.592625 2.567065 1.398178 17 C 4.834105 4.965843 4.735897 3.838490 2.399874 18 C 5.235225 5.726550 5.119212 4.367540 2.801925 19 C 5.061110 5.558018 4.437910 3.854397 2.415103 20 C 4.524966 4.648130 3.161144 2.586978 1.395405 21 C 5.669663 4.643139 2.498231 1.475729 2.421498 22 C 6.833608 5.524926 3.579632 2.567754 3.604814 23 C 8.826904 7.186678 5.644192 4.730535 5.829250 24 C 9.026538 7.612863 5.691748 4.790218 5.745875 25 C 10.389379 9.037857 7.010315 6.158537 7.019339 26 C 11.499029 10.007433 8.130705 7.293090 8.227570 27 C 12.764296 11.329817 9.365528 8.552043 9.422484 28 C 13.027501 11.768298 9.623069 8.834983 9.575088 29 C 12.065693 10.962954 8.703034 7.930814 8.565213 30 C 10.722693 9.592768 7.362307 6.557839 7.235485 31 C 14.400748 13.176125 10.995103 10.229277 10.928542 32 H 1.081618 3.130889 4.450750 5.275613 4.927752 33 H 3.147307 1.080318 2.848052 3.369259 4.163686 34 H 4.479267 3.732671 3.827619 2.795288 2.180166 35 H 6.035840 6.692015 6.195917 5.450902 3.885735 36 H 5.947990 5.250821 2.899893 2.193614 2.666097 37 H 9.653513 7.905139 6.556440 5.676224 6.790739 38 H 11.473072 9.843434 8.175189 7.340174 8.366395 39 H 13.633182 12.115766 10.247226 9.440246 10.354422 40 H 12.455228 11.502697 9.154325 8.424721 8.937779 41 H 10.015779 9.047993 6.724717 5.945206 6.499997 42 H 3.740894 3.332626 1.088033 2.175498 2.830995 43 H 4.104055 2.769077 1.092975 2.151245 3.493237 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381835 1.366510 0.000000 21 C 3.538913 4.671884 4.971232 4.254830 2.987008 22 C 4.474708 5.641971 6.060787 5.459842 4.277184 23 C 6.408344 7.592655 8.189971 7.755523 6.643745 24 C 6.517543 7.594702 7.959671 7.358768 6.286137 25 C 7.820566 8.806813 9.050435 8.390999 7.397344 26 C 8.938006 9.958777 10.296349 9.707864 8.707687 27 C 10.162437 11.119334 11.365053 10.733998 9.790814 28 C 10.402652 11.258893 11.332976 10.608539 9.745566 29 C 9.466582 10.260263 10.219295 9.422580 8.599481 30 C 8.142532 8.994682 9.022589 8.242531 7.350127 31 C 11.761729 12.569295 12.581577 11.838744 11.028542 32 H 4.991597 5.228970 5.482433 5.380870 5.081672 33 H 4.291668 5.436365 6.344421 6.226957 5.233998 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142869 1.089472 2.174607 3.385413 36 H 3.942110 4.855712 4.843338 3.890900 2.681402 37 H 7.263524 8.452214 9.128712 8.766434 7.671518 38 H 8.980377 10.069202 10.545960 10.045895 9.003843 39 H 11.042338 12.022415 12.328864 11.741119 10.787861 40 H 9.885450 10.581999 10.399978 9.539215 8.805979 41 H 7.480696 8.266194 8.180017 7.325017 6.469258 42 H 4.063397 5.020000 5.105654 4.178572 2.922633 43 H 4.456362 5.692588 6.161008 5.488642 4.176791 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806903 3.604294 2.552255 1.470987 0.000000 26 C 6.025748 4.730220 3.019367 2.507700 1.400912 27 C 7.222878 5.986602 4.403821 3.776458 2.420809 28 C 7.415587 6.329920 5.216394 4.264840 2.794078 29 C 6.470034 5.545689 4.968261 3.756249 2.421082 30 C 5.104423 4.161585 3.792774 2.477750 1.401483 31 C 8.795077 7.743775 6.620884 5.694554 4.223811 32 H 6.596845 7.812231 9.863208 10.017690 11.360725 33 H 4.654359 5.288871 6.638612 7.237702 8.683251 34 H 3.870423 4.582628 6.218821 6.559030 7.926883 35 H 6.000510 7.045085 9.117826 8.853690 9.880100 36 H 1.085194 2.090698 4.461843 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941252 38 H 6.210327 4.846671 2.714175 2.746283 2.166532 39 H 8.159182 6.876611 5.058825 4.653253 3.404733 40 H 6.950255 6.187125 5.913887 4.624604 3.405424 41 H 4.471468 3.770231 4.065600 2.666618 2.148208 42 H 2.699241 3.903708 6.116566 5.923477 7.116802 43 H 2.778302 3.507900 5.245319 5.415578 6.729278 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429734 2.452040 3.716600 32 H 12.502067 13.750779 13.965155 12.959501 11.630986 33 H 9.539266 10.890066 11.444728 10.749471 9.379863 34 H 8.928842 10.209081 10.590487 9.768206 8.424155 35 H 11.120403 12.141258 12.055433 10.926494 9.786689 36 H 6.254577 7.324998 7.311830 6.218229 4.919951 37 H 2.887105 4.220482 5.268562 5.306248 4.316685 38 H 1.084695 2.129406 3.385240 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409747 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396032 2.146551 1.084183 42 H 8.323039 9.471865 9.578293 8.555792 7.269438 43 H 7.741974 8.991039 9.345506 8.531613 7.206608 31 32 33 34 35 31 C 0.000000 32 H 15.324311 0.000000 33 H 12.863416 4.163149 0.000000 34 H 11.976590 5.207886 3.833251 0.000000 35 H 13.259096 6.136627 7.331238 4.263732 0.000000 36 H 8.628507 6.780571 5.431962 4.510083 5.818983 37 H 6.600419 10.705369 7.251587 6.964283 10.039957 38 H 4.577449 12.506239 9.271548 8.840886 11.399209 39 H 2.671262 14.638947 11.610220 11.020481 13.105472 40 H 2.674190 13.298565 11.376372 10.287867 11.048715 41 H 4.595638 10.878310 8.946741 7.876873 8.932191 42 H 10.900775 4.582656 3.831870 4.532575 6.144571 43 H 10.719486 5.131385 2.764340 4.509980 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611550 2.214933 0.000000 39 H 8.327168 4.663531 2.452274 0.000000 40 H 6.540495 6.331608 4.959713 4.304059 0.000000 41 H 4.107957 4.799482 4.300901 4.958592 2.480097 42 H 2.674041 7.092499 8.497930 10.406876 8.890682 43 H 3.320302 6.076518 7.706028 9.815334 9.060263 41 42 43 41 H 0.000000 42 H 6.525421 0.000000 43 H 6.688641 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169511 0.0584899 0.0554065 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4944313167 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000101 -0.000059 0.000034 Rot= 1.000000 0.000001 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3204 1059. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2160 425. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000766 0.000000223 0.000000469 2 9 -0.000001168 -0.000001375 0.000000482 3 9 -0.000001363 -0.000000179 -0.000000550 4 8 0.000000280 0.000000022 -0.000000102 5 1 -0.000000035 -0.000000272 0.000000324 6 7 -0.000000760 0.000000292 -0.000000823 7 7 -0.000001155 0.000000064 -0.000000763 8 7 -0.000000627 0.000000171 -0.000000522 9 7 0.000000515 -0.000000015 -0.000000252 10 7 0.000001641 0.000000316 0.000000294 11 6 -0.000001147 0.000000501 -0.000000750 12 6 -0.000000436 0.000000690 -0.000000169 13 6 -0.000000745 0.000000268 -0.000000347 14 6 -0.000000413 0.000000399 -0.000000003 15 6 -0.000000436 -0.000000829 0.000000436 16 6 -0.000000860 -0.000000482 0.000000033 17 6 -0.000001231 -0.000000905 0.000000317 18 6 -0.000001502 -0.000001300 0.000000150 19 6 -0.000001721 -0.000000525 -0.000000058 20 6 -0.000001022 -0.000000113 -0.000000064 21 6 -0.000000209 -0.000000226 -0.000000517 22 6 0.000000278 0.000000328 0.000000342 23 6 0.000001239 0.000000222 0.000000002 24 6 0.000000642 0.000000108 0.000000681 25 6 0.000001067 0.000000372 0.000000142 26 6 0.000001611 0.000000290 0.000000094 27 6 0.000001645 0.000000634 0.000000610 28 6 0.000001420 0.000000062 0.000000070 29 6 0.000000723 0.000000205 0.000000370 30 6 0.000000754 -0.000000227 -0.000000089 31 6 0.000001342 0.000000374 0.000000553 32 1 -0.000001536 0.000000184 -0.000000850 33 1 -0.000000089 0.000000373 -0.000000220 34 1 -0.000000564 -0.000000739 0.000000449 35 1 -0.000002025 -0.000001333 0.000000316 36 1 -0.000000482 0.000000157 -0.000000240 37 1 0.000001591 0.000000106 0.000000492 38 1 0.000001869 0.000000218 0.000000432 39 1 0.000002089 0.000000346 0.000000550 40 1 0.000000508 0.000000173 0.000000075 41 1 0.000000257 0.000000156 -0.000000054 42 1 -0.000000646 0.000000585 -0.000000751 43 1 -0.000000064 0.000000681 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000098 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 29 DE= 4.05D-11 DEPred=-2.10D-11 R=-1.92D+00 Trust test=-1.92D+00 RLast= 2.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00088 0.00278 0.00433 0.00538 0.00807 Eigenvalues --- 0.01233 0.01498 0.01548 0.01703 0.01796 Eigenvalues --- 0.01822 0.01870 0.01949 0.02038 0.02074 Eigenvalues --- 0.02075 0.02087 0.02138 0.02143 0.02171 Eigenvalues --- 0.02179 0.02187 0.02210 0.02216 0.02237 Eigenvalues --- 0.02308 0.02374 0.02428 0.02484 0.02522 Eigenvalues --- 0.02579 0.03044 0.04152 0.04719 0.05052 Eigenvalues --- 0.05521 0.06337 0.06509 0.07208 0.07278 Eigenvalues --- 0.07851 0.08370 0.09434 0.11976 0.12777 Eigenvalues --- 0.15316 0.15707 0.15825 0.15901 0.15935 Eigenvalues --- 0.15987 0.16002 0.16005 0.16033 0.16129 Eigenvalues --- 0.16226 0.16476 0.18774 0.21027 0.22028 Eigenvalues --- 0.22526 0.22955 0.23237 0.23525 0.23708 Eigenvalues --- 0.23944 0.24196 0.24330 0.24740 0.24945 Eigenvalues --- 0.25079 0.25119 0.25275 0.25857 0.26200 Eigenvalues --- 0.27475 0.28538 0.32312 0.33019 0.34320 Eigenvalues --- 0.34455 0.34778 0.34955 0.35209 0.35321 Eigenvalues --- 0.35366 0.35384 0.35453 0.35539 0.35760 Eigenvalues --- 0.35838 0.35912 0.36459 0.36881 0.40026 Eigenvalues --- 0.40370 0.40755 0.41193 0.41906 0.42468 Eigenvalues --- 0.42994 0.43914 0.44691 0.45434 0.45699 Eigenvalues --- 0.46529 0.46627 0.46768 0.47054 0.48894 Eigenvalues --- 0.49430 0.51454 0.51713 0.52174 0.52414 Eigenvalues --- 0.53942 0.54419 0.55238 0.55845 0.57059 Eigenvalues --- 0.60217 0.65926 1.26821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-8.67963441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39488 0.60512 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 0.00000 3.34601 R2 3.18949 -0.00000 -0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 -0.00000 0.00000 2.53980 R4 2.58389 -0.00000 -0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 0.00000 -0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 -0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53168 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 -0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 -0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 0.00000 -0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 -0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 -0.00000 0.00000 2.58233 R31 2.61501 0.00000 -0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 -0.00000 -0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 -0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 -0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 -0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 -0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 -0.00000 -0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 -0.00000 -0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90345 -0.00000 -0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 -0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 -0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 -0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 -0.00000 0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 -0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 -0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 -0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92137 A19 1.88353 -0.00000 -0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 -0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 -0.00000 -0.00000 -0.00000 1.83772 A22 1.95211 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.07757 D59 3.14013 -0.00000 -0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 -0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 -0.00000 -0.00000 -0.00000 -0.00000 0.06313 D62 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09827 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 -0.00000 0.00000 -0.04086 D68 3.03262 -0.00000 -0.00000 -0.00000 -0.00000 3.03262 D69 3.05303 -0.00000 -0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 -0.00000 -0.00000 -0.00000 -0.00000 -0.04511 D71 0.08473 0.00000 -0.00000 0.00000 -0.00000 0.08473 D72 -3.11444 -0.00000 -0.00001 0.00000 -0.00000 -3.11445 D73 -3.06971 0.00000 -0.00000 0.00000 -0.00000 -3.06971 D74 0.01430 0.00000 -0.00000 0.00000 -0.00000 0.01430 D75 0.00585 -0.00000 0.00000 0.00000 0.00000 0.00585 D76 3.13683 0.00000 -0.00000 0.00000 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D95 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 -0.00000 0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 -0.00000 0.00000 -0.00000 -0.00203 D99 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 -0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.284422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196460 5.350186 7.723161 2 9 0 -0.349453 7.412020 1.489295 3 9 0 2.971402 10.154754 4.811130 4 8 0 2.745333 5.923761 5.047995 5 1 0 1.798646 5.737161 4.995731 6 7 0 5.143342 6.097619 1.608023 7 7 0 4.904009 8.155726 2.515000 8 7 0 4.750555 7.200116 3.456639 9 7 0 1.891748 7.720057 8.748353 10 7 0 -0.117117 9.163176 15.934877 11 6 0 5.137794 7.444180 1.428346 12 6 0 4.891409 5.983104 2.897805 13 6 0 4.430266 7.545461 4.817255 14 6 0 2.935075 7.315247 5.140264 15 6 0 2.024678 8.095433 4.133451 16 6 0 1.202125 7.392408 3.247977 17 6 0 0.435203 8.101034 2.335415 18 6 0 0.406678 9.497937 2.326286 19 6 0 1.253107 10.175408 3.178932 20 6 0 2.059717 9.487336 4.041072 21 6 0 2.584441 7.837524 6.475202 22 6 0 2.216617 7.116233 7.597411 23 6 0 1.753643 5.498227 9.345097 24 6 0 1.639259 6.840775 9.727412 25 6 0 1.264652 7.316666 11.067934 26 6 0 1.062182 6.429261 12.132862 27 6 0 0.706565 6.900057 13.386401 28 6 0 0.548770 8.276654 13.592375 29 6 0 0.751132 9.173231 12.534596 30 6 0 1.106041 8.692036 11.285537 31 6 0 0.181518 8.766096 14.884549 32 1 0 5.317160 7.915512 0.471491 33 1 0 4.802924 5.067311 3.464003 34 1 0 1.185819 6.309762 3.205649 35 1 0 -0.324386 9.998840 1.692575 36 1 0 2.602164 8.914917 6.603879 37 1 0 1.589027 4.616058 9.948804 38 1 0 1.184986 5.360336 11.995449 39 1 0 0.551800 6.208741 14.207448 40 1 0 0.628674 10.238497 12.697456 41 1 0 1.264281 9.377140 10.460281 42 1 0 4.686274 8.593319 4.959621 43 1 0 5.020485 6.926683 5.497954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042295 0.000000 3 F 5.671361 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783322 4.440109 4.574337 0.966317 0.000000 6 N 6.829179 5.649119 5.606922 4.196913 4.774253 7 N 6.505907 5.404076 3.606008 4.007195 4.652608 8 N 5.305549 5.470414 3.705390 2.860491 3.636318 9 N 2.600030 7.603406 4.753433 4.200945 4.245317 10 N 9.344721 14.553191 11.587059 11.713737 11.622076 11 C 7.256786 5.487679 4.845998 4.597543 5.175911 12 C 5.563039 5.611803 4.974928 3.038500 3.745259 13 C 4.272401 5.825705 2.989437 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522379 3.618717 2.365658 2.464122 2.521123 16 C 5.018630 2.345366 3.633778 2.788993 2.479984 17 C 6.300556 1.344003 4.096247 4.175562 3.811057 18 C 7.037998 2.371358 3.630932 5.064755 4.817359 19 C 6.694976 3.613777 2.370029 4.878181 4.826635 20 C 5.540081 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800694 2.878963 2.392759 2.686602 22 C 1.770633 6.631839 4.191142 2.863749 2.974102 23 C 1.687803 8.354594 6.612340 4.430532 4.356157 24 C 2.559170 8.493990 6.076750 4.895024 4.861293 25 C 3.990340 9.714152 7.079218 6.353917 6.296954 26 C 4.679364 10.781653 8.433989 7.299580 7.208330 27 C 6.057571 11.954848 9.447635 8.639371 8.540978 28 C 6.762157 12.167126 9.300896 9.130577 9.050608 29 C 6.313046 11.238853 8.095981 8.401494 8.350949 30 C 5.004747 9.986153 6.894712 7.018373 6.983742 31 C 8.186202 13.473985 10.544458 10.555085 10.467964 32 H 8.300987 5.779268 5.417495 5.614780 6.131386 33 H 5.001410 5.995342 5.572370 2.734267 3.438107 34 H 4.727589 2.553018 4.533193 2.444447 1.976821 35 H 8.020762 2.594916 4.540035 6.106414 5.794826 36 H 3.758284 6.093415 2.210765 3.374654 3.651015 37 H 2.421034 9.118026 7.680091 5.202409 5.082691 38 H 4.390401 10.814027 8.819987 7.142776 7.036663 39 H 6.744479 12.806700 10.474554 9.422759 9.307671 40 H 7.148227 11.600369 8.227364 9.033905 8.997079 41 H 4.957534 9.324400 5.952466 6.588793 6.587587 42 H 4.935001 6.228738 2.323987 3.301758 4.061691 43 H 3.925813 6.718715 3.884702 2.526783 3.470942 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011834 6.936729 6.036998 0.000000 10 N 15.566914 14.363835 13.537143 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524448 12 C 1.319137 2.206125 1.346571 6.800285 14.323528 13 C 3.592199 2.428422 1.439835 4.682743 12.120116 14 C 4.340022 3.387494 2.478672 3.777659 11.369010 15 C 4.482758 3.303569 2.947893 4.632051 12.041637 16 C 4.460842 3.850176 3.559756 5.553113 12.877634 17 C 5.168108 4.472747 4.548742 6.587294 13.652054 18 C 5.874866 4.697141 5.042514 6.827095 13.622781 19 C 5.850645 4.224809 4.600177 6.120054 12.869199 20 C 5.188319 3.491716 3.579601 5.030903 12.095714 21 C 5.767554 4.600527 3.769623 2.379251 9.926794 22 C 6.743595 5.842390 4.855293 1.339705 8.896607 23 C 8.468273 7.977301 6.822891 2.304714 7.768964 24 C 8.874421 8.025370 7.009413 1.339942 6.856459 25 C 10.296612 9.332824 8.372389 2.436479 5.385724 26 C 11.293276 10.499694 9.459130 3.716078 4.829116 27 C 12.611863 11.721032 10.725859 4.856804 3.506407 28 C 13.018563 11.903402 11.024839 5.057464 2.591649 29 C 12.171315 10.893760 10.114241 4.212880 3.509397 30 C 10.802087 9.572591 8.763558 2.828318 4.830575 31 C 14.422435 13.254441 12.406672 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959804 16.437893 33 H 2.149903 3.232512 2.133461 6.590626 14.018046 34 H 4.273102 4.208268 3.682807 5.762711 13.110029 35 H 6.717345 5.604424 6.058036 7.738741 14.268303 36 H 6.273223 4.753292 4.178665 2.555611 9.722328 37 H 9.186773 8.875798 7.669473 3.341785 7.708455 38 H 11.140502 10.560504 9.434476 4.075712 5.628158 39 H 13.410448 12.627186 11.584138 5.820761 3.487140 40 H 12.669042 11.238275 10.564769 4.851115 3.491908 41 H 10.206118 8.824226 8.120624 2.463806 5.650243 42 H 4.203647 2.493004 2.050391 4.788157 11.993896 43 H 3.979196 3.228332 2.077159 4.580778 11.845937 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318209 3.260440 1.546910 0.000000 15 C 4.175310 3.769205 2.560647 1.565626 0.000000 16 C 4.336268 3.964791 3.592625 2.567064 1.398178 17 C 4.834107 4.965852 4.735898 3.838490 2.399874 18 C 5.235234 5.726561 5.119214 4.367540 2.801926 19 C 5.061122 5.558029 4.437913 3.854396 2.415104 20 C 4.524973 4.648138 3.161146 2.586977 1.395405 21 C 5.669663 4.643139 2.498231 1.475729 2.421497 22 C 6.833607 5.524925 3.579630 2.567754 3.604815 23 C 8.826899 7.186672 5.644185 4.730535 5.829253 24 C 9.026535 7.612858 5.691743 4.790218 5.745878 25 C 10.389376 9.037851 7.010309 6.158537 7.019342 26 C 11.499014 10.007413 8.130682 7.293087 8.227581 27 C 12.764283 11.329800 9.365508 8.552041 9.422495 28 C 13.027500 11.768293 9.623065 8.834984 9.575092 29 C 12.065704 10.962963 8.703046 7.930817 8.565209 30 C 10.722704 9.592777 7.362321 6.557842 7.235479 31 C 14.400748 13.176121 10.995100 10.229278 10.928547 32 H 1.081618 3.130889 4.450751 5.275612 4.927754 33 H 3.147307 1.080318 2.848051 3.369262 4.163693 34 H 4.479265 3.732676 3.827619 2.795288 2.180166 35 H 6.035852 6.692028 6.195920 5.450901 3.885735 36 H 5.947993 5.250824 2.899895 2.193614 2.666094 37 H 9.653508 7.905133 6.556434 5.676224 6.790741 38 H 11.473045 9.843401 8.175150 7.340167 8.366412 39 H 13.633162 12.115740 10.247197 9.440243 10.354438 40 H 12.455248 11.502714 9.154349 8.424727 8.937769 41 H 10.015802 9.048016 6.724749 5.945212 6.499981 42 H 3.740895 3.332625 1.088033 2.175499 2.830996 43 H 4.104055 2.769075 1.092975 2.151245 3.493237 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381835 1.366510 0.000000 21 C 3.538913 4.671884 4.971229 4.254826 2.987006 22 C 4.474712 5.641975 6.060788 5.459841 4.277183 23 C 6.408351 7.592664 8.189976 7.755524 6.643746 24 C 6.517550 7.594711 7.959675 7.358769 6.286138 25 C 7.820574 8.806822 9.050440 8.391001 7.397346 26 C 8.938032 9.958810 10.296377 9.707880 8.707696 27 C 10.162461 11.119365 11.365080 10.734014 9.790823 28 C 10.402660 11.258903 11.332982 10.608542 9.745569 29 C 9.466574 10.260249 10.219279 9.422568 8.599477 30 C 8.142520 8.994665 9.022569 8.242516 7.350121 31 C 11.761738 12.569306 12.581584 11.838747 11.028546 32 H 4.991595 5.228970 5.482442 5.380882 5.081680 33 H 4.291677 5.436375 6.344433 6.226968 5.234006 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942109 4.855709 4.843333 3.890894 2.681398 37 H 7.263532 8.452223 9.128717 8.766435 7.671519 38 H 8.980416 10.069253 10.546005 10.045921 9.003855 39 H 11.042373 12.022460 12.328904 11.741144 10.787873 40 H 9.885430 10.581969 10.399945 9.539193 8.805970 41 H 7.480666 8.266153 8.179973 7.324985 6.469244 42 H 4.063398 5.020001 5.105656 4.178576 2.922636 43 H 4.456362 5.692588 6.161009 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530404 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025744 4.730218 3.019367 2.507698 1.400912 27 C 7.222876 5.986600 4.403820 3.776457 2.420808 28 C 7.415588 6.329919 5.216392 4.264839 2.794077 29 C 6.470038 5.545690 4.968258 3.756249 2.421082 30 C 5.104428 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620882 5.694553 4.223811 32 H 6.596846 7.812231 9.863204 10.017688 11.360723 33 H 4.654360 5.288869 6.638604 7.237696 8.683244 34 H 3.870423 4.582632 6.218829 6.559038 7.926891 35 H 6.000507 7.045084 9.117830 8.853693 9.880104 36 H 1.085194 2.090698 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210319 4.846666 2.714176 2.746280 2.166531 39 H 8.159179 6.876608 5.058826 4.653253 3.404733 40 H 6.950262 6.187127 5.913884 4.624603 3.405423 41 H 4.471476 3.770234 4.065597 2.666618 2.148207 42 H 2.699243 3.903706 6.116561 5.923473 7.116798 43 H 2.778301 3.507895 5.245308 5.415569 6.729268 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715933 2.449944 1.429735 2.452040 3.716600 32 H 12.502053 13.750768 13.965155 12.959512 11.630997 33 H 9.539244 10.890045 11.444721 10.749477 9.379870 34 H 8.928869 10.209106 10.590495 9.768197 8.424143 35 H 11.120434 12.141288 12.055438 10.926472 9.786663 36 H 6.254573 7.324996 7.311832 6.218235 4.919957 37 H 2.887105 4.220481 5.268558 5.306243 4.316680 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323014 9.471844 9.578291 8.555810 7.269458 43 H 7.741938 8.991007 9.345497 8.531629 7.206626 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863409 4.163150 0.000000 34 H 11.976599 5.207881 3.833260 0.000000 35 H 13.259102 6.136639 7.331251 4.263732 0.000000 36 H 8.628509 6.780574 5.431964 4.510081 5.818977 37 H 6.600415 10.705364 7.251579 6.964291 10.039961 38 H 4.577450 12.506214 9.271511 8.840927 11.399261 39 H 2.671262 14.638929 11.610191 11.020516 13.105518 40 H 2.674190 13.298585 11.376387 10.287846 11.048673 41 H 4.595639 10.878332 8.946761 7.876843 8.932136 42 H 10.900774 4.582658 3.831868 4.532575 6.144574 43 H 10.719478 5.131386 2.764336 4.509980 7.244771 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611541 2.214939 0.000000 39 H 8.327163 4.663532 2.452276 0.000000 40 H 6.540505 6.331602 4.959713 4.304059 0.000000 41 H 4.107971 4.799476 4.300900 4.958593 2.480097 42 H 2.674045 7.092495 8.497886 10.406843 8.890715 43 H 3.320304 6.076509 7.705968 9.815288 9.060295 41 42 43 41 H 0.000000 42 H 6.525463 0.000000 43 H 6.688685 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169510 0.0584900 0.0554065 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4942491426 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000061 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3459 1166. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2436 2003. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000848 0.000000083 0.000000247 2 9 -0.000001162 -0.000001330 0.000000605 3 9 -0.000001192 0.000000051 -0.000000418 4 8 0.000000111 -0.000000031 0.000000039 5 1 0.000000068 -0.000000322 0.000000287 6 7 -0.000000732 0.000000325 -0.000000536 7 7 -0.000001166 0.000000291 -0.000000662 8 7 -0.000000662 0.000000384 -0.000000525 9 7 0.000000399 0.000000114 0.000000004 10 7 0.000001602 0.000000319 0.000000315 11 6 -0.000001206 0.000000250 -0.000000662 12 6 -0.000000503 0.000000396 -0.000000472 13 6 -0.000000460 0.000000429 -0.000000544 14 6 -0.000000292 0.000000054 -0.000000112 15 6 -0.000000780 -0.000000418 -0.000000029 16 6 -0.000000767 -0.000000684 0.000000238 17 6 -0.000001215 -0.000000990 0.000000334 18 6 -0.000001602 -0.000001068 0.000000199 19 6 -0.000001658 -0.000000663 -0.000000135 20 6 -0.000001257 -0.000000382 -0.000000208 21 6 -0.000000182 0.000000045 -0.000000136 22 6 0.000000278 0.000000151 0.000000091 23 6 0.000001185 0.000000125 0.000000306 24 6 0.000000858 0.000000163 0.000000196 25 6 0.000001025 0.000000211 0.000000238 26 6 0.000001517 0.000000240 0.000000406 27 6 0.000001666 0.000000334 0.000000415 28 6 0.000001325 0.000000247 0.000000292 29 6 0.000000823 0.000000187 0.000000170 30 6 0.000000685 0.000000192 0.000000115 31 6 0.000001465 0.000000303 0.000000337 32 1 -0.000001560 0.000000214 -0.000000756 33 1 -0.000000054 0.000000379 -0.000000306 34 1 -0.000000474 -0.000000693 0.000000369 35 1 -0.000001894 -0.000001322 0.000000304 36 1 -0.000000459 0.000000096 -0.000000249 37 1 0.000001574 0.000000160 0.000000471 38 1 0.000001823 0.000000269 0.000000463 39 1 0.000002073 0.000000339 0.000000518 40 1 0.000000537 0.000000189 0.000000058 41 1 0.000000283 0.000000125 -0.000000001 42 1 -0.000000763 0.000000536 -0.000000702 43 1 -0.000000105 0.000000702 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000016 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 30 DE= -5.55D-11 DEPred=-3.28D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00285 0.00436 0.00556 0.00816 Eigenvalues --- 0.01201 0.01509 0.01551 0.01706 0.01798 Eigenvalues --- 0.01823 0.01842 0.01906 0.02033 0.02073 Eigenvalues --- 0.02075 0.02104 0.02138 0.02143 0.02174 Eigenvalues --- 0.02179 0.02185 0.02210 0.02216 0.02240 Eigenvalues --- 0.02311 0.02379 0.02440 0.02483 0.02521 Eigenvalues --- 0.02561 0.03033 0.04186 0.04737 0.05047 Eigenvalues --- 0.05514 0.06303 0.06522 0.07241 0.07294 Eigenvalues --- 0.07853 0.08378 0.09454 0.12101 0.12718 Eigenvalues --- 0.15304 0.15731 0.15820 0.15914 0.15938 Eigenvalues --- 0.15989 0.16002 0.16005 0.16040 0.16119 Eigenvalues --- 0.16256 0.16495 0.18917 0.20928 0.22027 Eigenvalues --- 0.22532 0.22936 0.23158 0.23611 0.23740 Eigenvalues --- 0.23961 0.24265 0.24344 0.24806 0.24959 Eigenvalues --- 0.25076 0.25143 0.25323 0.25856 0.26245 Eigenvalues --- 0.27544 0.28586 0.32334 0.33112 0.34288 Eigenvalues --- 0.34449 0.34760 0.34956 0.35208 0.35321 Eigenvalues --- 0.35362 0.35381 0.35454 0.35542 0.35756 Eigenvalues --- 0.35837 0.35925 0.36551 0.36860 0.39992 Eigenvalues --- 0.40247 0.40973 0.41212 0.41867 0.42474 Eigenvalues --- 0.43193 0.44152 0.44709 0.45524 0.45912 Eigenvalues --- 0.46568 0.46589 0.46766 0.47206 0.48991 Eigenvalues --- 0.49368 0.51404 0.51698 0.52318 0.52422 Eigenvalues --- 0.53680 0.54405 0.55526 0.56012 0.57143 Eigenvalues --- 0.60284 0.66069 1.26889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.20517034D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.84243 0.15757 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 -0.00000 0.00000 0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 -0.00000 -0.00000 0.00000 -0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 -0.00000 0.00000 0.00000 1.82607 R6 2.65958 -0.00000 -0.00000 0.00000 0.00000 2.65958 R7 2.56721 -0.00000 -0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 -0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 -0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 0.00000 2.54465 R12 2.72089 -0.00000 -0.00000 0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 0.00000 2.53167 R14 2.53212 0.00000 -0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 -0.00000 -0.00000 0.00000 -0.00000 2.04396 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 -0.00000 -0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R21 2.95861 0.00000 0.00000 -0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 -0.00000 0.00000 2.78872 R23 2.64217 -0.00000 -0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 -0.00000 0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 -0.00000 -0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 0.00000 -0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 -0.00000 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1.78519 0.00000 -0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 -0.00000 -0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 0.00000 2.15108 A11 2.12096 0.00000 -0.00000 0.00000 -0.00000 2.12096 A12 1.92548 0.00000 -0.00000 0.00000 0.00000 1.92548 A13 2.21639 0.00000 -0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 -0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92137 0.00000 -0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 -0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 0.00000 -0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 -0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 -0.00000 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-0.00435 D95 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 D96 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 0.00000 -0.00203 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.507970D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196461 5.350186 7.723162 2 9 0 -0.349447 7.412013 1.489287 3 9 0 2.971393 10.154755 4.811131 4 8 0 2.745331 5.923761 5.047996 5 1 0 1.798644 5.737160 4.995731 6 7 0 5.143343 6.097622 1.608025 7 7 0 4.904012 8.155729 2.515004 8 7 0 4.750553 7.200119 3.456642 9 7 0 1.891745 7.720057 8.748353 10 7 0 -0.117111 9.163175 15.934880 11 6 0 5.137798 7.444183 1.428350 12 6 0 4.891406 5.983107 2.897807 13 6 0 4.430263 7.545464 4.817257 14 6 0 2.935072 7.315247 5.140264 15 6 0 2.024675 8.095432 4.133449 16 6 0 1.202126 7.392405 3.247973 17 6 0 0.435205 8.101030 2.335408 18 6 0 0.406678 9.497932 2.326279 19 6 0 1.253103 10.175406 3.178927 20 6 0 2.059712 9.487335 4.041069 21 6 0 2.584436 7.837525 6.475202 22 6 0 2.216614 7.116234 7.597412 23 6 0 1.753646 5.498227 9.345098 24 6 0 1.639259 6.840775 9.727413 25 6 0 1.264653 7.316666 11.067935 26 6 0 1.062173 6.429259 12.132861 27 6 0 0.706557 6.900056 13.386400 28 6 0 0.548773 8.276653 13.592377 29 6 0 0.751144 9.173232 12.534600 30 6 0 1.106052 8.692037 11.285541 31 6 0 0.181523 8.766096 14.884552 32 1 0 5.317168 7.915516 0.471496 33 1 0 4.802918 5.067314 3.464004 34 1 0 1.185822 6.309759 3.205645 35 1 0 -0.324385 9.998834 1.692564 36 1 0 2.602157 8.914918 6.603878 37 1 0 1.589033 4.616058 9.948806 38 1 0 1.184968 5.360334 11.995446 39 1 0 0.551785 6.208739 14.207446 40 1 0 0.628694 10.238498 12.697462 41 1 0 1.264299 9.377141 10.460287 42 1 0 4.686268 8.593322 4.959623 43 1 0 5.020481 6.926687 5.497956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042300 0.000000 3 F 5.671361 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783324 4.440110 4.574337 0.966317 0.000000 6 N 6.829178 5.649112 5.606923 4.196914 4.774253 7 N 6.505907 5.404077 3.606012 4.007198 4.652611 8 N 5.305548 5.470410 3.705392 2.860491 3.636318 9 N 2.600030 7.603412 4.753432 4.200944 4.245317 10 N 9.344721 14.553203 11.587057 11.713737 11.622077 11 C 7.256787 5.487678 4.846001 4.597545 5.175914 12 C 5.563036 5.611795 4.974928 3.038498 3.745257 13 C 4.272399 5.825704 2.989439 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522381 3.618717 2.365658 2.464122 2.521124 16 C 5.018633 2.345366 3.633778 2.788993 2.479985 17 C 6.300560 1.344003 4.096247 4.175561 3.811058 18 C 7.038002 2.371358 3.630932 5.064755 4.817359 19 C 6.694979 3.613777 2.370029 4.878181 4.826636 20 C 5.540082 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800696 2.878962 2.392759 2.686602 22 C 1.770633 6.631844 4.191141 2.863748 2.974102 23 C 1.687803 8.354601 6.612339 4.430532 4.356158 24 C 2.559170 8.493997 6.076749 4.895024 4.861295 25 C 3.990340 9.714161 7.079217 6.353917 6.296955 26 C 4.679364 10.781658 8.433989 7.299580 7.208329 27 C 6.057571 11.954855 9.447634 8.639371 8.540978 28 C 6.762157 12.167136 9.300895 9.130577 9.050610 29 C 6.313046 11.238868 8.095979 8.401494 8.350952 30 C 5.004748 9.986167 6.894710 7.018373 6.983745 31 C 8.186203 13.473997 10.544456 10.555085 10.467966 32 H 8.300988 5.779269 5.417498 5.614783 6.131390 33 H 5.001406 5.995331 5.572369 2.734263 3.438101 34 H 4.727593 2.553018 4.533193 2.444447 1.976823 35 H 8.020767 2.594916 4.540035 6.106414 5.794827 36 H 3.758284 6.093417 2.210764 3.374654 3.651015 37 H 2.421033 9.118034 7.680091 5.202409 5.082692 38 H 4.390402 10.814028 8.819987 7.142776 7.036661 39 H 6.744479 12.806703 10.474554 9.422759 9.307671 40 H 7.148227 11.600387 8.227361 9.033906 8.997082 41 H 4.957534 9.324417 5.952464 6.588793 6.587591 42 H 4.935000 6.228736 2.323988 3.301758 4.061691 43 H 3.925810 6.718713 3.884703 2.526783 3.470942 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011833 6.936729 6.036997 0.000000 10 N 15.566912 14.363833 13.537141 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800283 14.323525 13 C 3.592200 2.428422 1.439835 4.682742 12.120113 14 C 4.340022 3.387496 2.478672 3.777659 11.369010 15 C 4.482756 3.303571 2.947892 4.632053 12.041640 16 C 4.460838 3.850177 3.559754 5.553117 12.877641 17 C 5.168103 4.472749 4.548740 6.587300 13.652064 18 C 5.874861 4.697142 5.042512 6.827101 13.622791 19 C 5.850642 4.224810 4.600176 6.120058 12.869205 20 C 5.188318 3.491718 3.579601 5.030905 12.095717 21 C 5.767554 4.600528 3.769623 2.379251 9.926793 22 C 6.743594 5.842391 4.855292 1.339705 8.896607 23 C 8.468272 7.977301 6.822889 2.304714 7.768964 24 C 8.874420 8.025370 7.009412 1.339942 6.856459 25 C 10.296611 9.332824 8.372388 2.436479 5.385724 26 C 11.293276 10.499695 9.459130 3.716078 4.829116 27 C 12.611862 11.721032 10.725858 4.856805 3.506407 28 C 13.018562 11.903400 11.024837 5.057464 2.591648 29 C 12.171312 10.893757 10.114237 4.212880 3.509397 30 C 10.802084 9.572589 8.763554 2.828318 4.830575 31 C 14.422433 13.254440 12.406670 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437892 33 H 2.149903 3.232512 2.133460 6.590624 14.018043 34 H 4.273097 4.208269 3.682804 5.762715 13.110036 35 H 6.717339 5.604424 6.058033 7.738748 14.268317 36 H 6.273223 4.753294 4.178665 2.555611 9.722327 37 H 9.186772 8.875797 7.669470 3.341785 7.708456 38 H 11.140504 10.560507 9.434478 4.075713 5.628157 39 H 13.410449 12.627187 11.584139 5.820761 3.487140 40 H 12.669038 11.238271 10.564764 4.851114 3.491908 41 H 10.206114 8.824222 8.120619 2.463805 5.650243 42 H 4.203646 2.493003 2.050391 4.788155 11.993893 43 H 3.979197 3.228330 2.077160 4.580775 11.845932 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318210 3.260439 1.546910 0.000000 15 C 4.175311 3.769201 2.560646 1.565627 0.000000 16 C 4.336268 3.964785 3.592623 2.567064 1.398178 17 C 4.834106 4.965845 4.735896 3.838490 2.399874 18 C 5.235233 5.726555 5.119213 4.367540 2.801926 19 C 5.061122 5.558025 4.437912 3.854396 2.415104 20 C 4.524974 4.648135 3.161146 2.586977 1.395405 21 C 5.669664 4.643138 2.498231 1.475729 2.421498 22 C 6.833608 5.524923 3.579628 2.567754 3.604817 23 C 8.826899 7.186670 5.644183 4.730535 5.829256 24 C 9.026535 7.612856 5.691741 4.790218 5.745880 25 C 10.389376 9.037849 7.010307 6.158537 7.019345 26 C 11.499015 10.007412 8.130682 7.293088 8.227583 27 C 12.764284 11.329799 9.365508 8.552041 9.422497 28 C 13.027499 11.768290 9.623063 8.834984 9.575095 29 C 12.065701 10.962959 8.703041 7.930817 8.565213 30 C 10.722702 9.592773 7.362316 6.557842 7.235484 31 C 14.400746 13.176118 10.995097 10.229278 10.928550 32 H 1.081618 3.130889 4.450751 5.275614 4.927757 33 H 3.147307 1.080318 2.848051 3.369259 4.163687 34 H 4.479264 3.732669 3.827617 2.795287 2.180166 35 H 6.035850 6.692021 6.195918 5.450901 3.885735 36 H 5.947994 5.250823 2.899895 2.193614 2.666095 37 H 9.653507 7.905130 6.556432 5.676224 6.790744 38 H 11.473047 9.843402 8.175152 7.340168 8.366413 39 H 13.633163 12.115740 10.247198 9.440243 10.354440 40 H 12.455245 11.502709 9.154343 8.424726 8.937775 41 H 10.015799 9.048010 6.724742 5.945211 6.499987 42 H 3.740894 3.332626 1.088033 2.175499 2.830996 43 H 4.104055 2.769076 1.092975 2.151245 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538914 4.671886 4.971232 4.254828 2.987007 22 C 4.474715 5.641979 6.060792 5.459844 4.277185 23 C 6.408356 7.592669 8.189982 7.755528 6.643748 24 C 6.517555 7.594717 7.959681 7.358774 6.286141 25 C 7.820579 8.806829 9.050448 8.391006 7.397349 26 C 8.938035 9.958814 10.296382 9.707883 8.707698 27 C 10.162465 11.119370 11.365086 10.734018 9.790825 28 C 10.402667 11.258912 11.332991 10.608548 9.745572 29 C 9.466582 10.260261 10.219291 9.422577 8.599481 30 C 8.142529 8.994676 9.022581 8.242524 7.350125 31 C 11.761744 12.569315 12.581594 11.838754 11.028549 32 H 4.991597 5.228972 5.482443 5.380884 5.081682 33 H 4.291668 5.436366 6.344425 6.226962 5.234002 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843335 3.890896 2.681399 37 H 7.263537 8.452229 9.128723 8.766440 7.671521 38 H 8.980417 10.069254 10.546006 10.045923 9.003856 39 H 11.042375 12.022464 12.328908 11.741146 10.787875 40 H 9.885440 10.581984 10.399960 9.539203 8.805975 41 H 7.480677 8.266167 8.179988 7.324996 6.469249 42 H 4.063396 5.019999 5.105655 4.178575 2.922635 43 H 4.456361 5.692587 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470987 0.000000 26 C 6.025745 4.730218 3.019367 2.507699 1.400912 27 C 7.222876 5.986601 4.403821 3.776458 2.420808 28 C 7.415588 6.329920 5.216393 4.264840 2.794078 29 C 6.470038 5.545690 4.968259 3.756249 2.421082 30 C 5.104427 4.161586 3.792772 2.477750 1.401482 31 C 8.795078 7.743775 6.620882 5.694553 4.223811 32 H 6.596847 7.812232 9.863205 10.017689 11.360723 33 H 4.654358 5.288866 6.638601 7.237693 8.683241 34 H 3.870425 4.582635 6.218834 6.559043 7.926896 35 H 6.000509 7.045089 9.117837 8.853701 9.880114 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210320 4.846667 2.714176 2.746281 2.166531 39 H 8.159179 6.876609 5.058826 4.653253 3.404733 40 H 6.950261 6.187127 5.913885 4.624604 3.405423 41 H 4.471475 3.770234 4.065598 2.666618 2.148207 42 H 2.699242 3.903705 6.116559 5.923471 7.116796 43 H 2.778300 3.507893 5.245304 5.415565 6.729264 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502055 13.750769 13.965155 12.959511 11.630996 33 H 9.539242 10.890044 11.444717 10.749472 9.379865 34 H 8.928872 10.209109 10.590501 9.768205 8.424151 35 H 11.120441 12.141296 12.055450 10.926488 9.786678 36 H 6.254574 7.324996 7.311832 6.218234 4.919956 37 H 2.887105 4.220481 5.268559 5.306244 4.316681 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323015 9.471844 9.578288 8.555804 7.269452 43 H 7.741937 8.991006 9.345493 8.531621 7.206619 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863405 4.163150 0.000000 34 H 11.976605 5.207883 3.833249 0.000000 35 H 13.259115 6.136639 7.331243 4.263732 0.000000 36 H 8.628509 6.780576 5.431963 4.510082 5.818980 37 H 6.600416 10.705364 7.251575 6.964296 10.039969 38 H 4.577450 12.506217 9.271511 8.840928 11.399263 39 H 2.671262 14.638930 11.610190 11.020518 13.105524 40 H 2.674189 13.298583 11.376381 10.287856 11.048692 41 H 4.595639 10.878330 8.946755 7.876854 8.932155 42 H 10.900770 4.582657 3.831869 4.532573 6.144573 43 H 10.719474 5.131385 2.764339 4.509978 7.244770 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611542 2.214938 0.000000 39 H 8.327164 4.663532 2.452276 0.000000 40 H 6.540504 6.331603 4.959713 4.304058 0.000000 41 H 4.107968 4.799477 4.300900 4.958592 2.480097 42 H 2.674046 7.092492 8.497889 10.406845 8.890707 43 H 3.320304 6.076504 7.705971 9.815289 9.060285 41 42 43 41 H 0.000000 42 H 6.525454 0.000000 43 H 6.688674 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169512 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941483247 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3071 2944. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1946 1830. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000850 0.000000112 0.000000235 2 9 -0.000001176 -0.000001339 0.000000590 3 9 -0.000001272 -0.000000028 -0.000000506 4 8 0.000000111 -0.000000017 0.000000028 5 1 0.000000064 -0.000000321 0.000000295 6 7 -0.000000788 0.000000300 -0.000000518 7 7 -0.000001117 0.000000351 -0.000000679 8 7 -0.000000722 0.000000334 -0.000000602 9 7 0.000000397 0.000000120 -0.000000006 10 7 0.000001591 0.000000334 0.000000356 11 6 -0.000001217 0.000000287 -0.000000658 12 6 -0.000000403 0.000000356 -0.000000403 13 6 -0.000000508 0.000000414 -0.000000490 14 6 -0.000000276 0.000000044 -0.000000127 15 6 -0.000000744 -0.000000365 0.000000031 16 6 -0.000000789 -0.000000692 0.000000223 17 6 -0.000001215 -0.000001029 0.000000330 18 6 -0.000001567 -0.000001011 0.000000209 19 6 -0.000001615 -0.000000739 -0.000000072 20 6 -0.000001204 -0.000000274 -0.000000183 21 6 -0.000000188 0.000000069 -0.000000175 22 6 0.000000285 0.000000116 0.000000087 23 6 0.000001179 0.000000160 0.000000305 24 6 0.000000852 0.000000125 0.000000282 25 6 0.000001035 0.000000217 0.000000213 26 6 0.000001540 0.000000264 0.000000387 27 6 0.000001680 0.000000383 0.000000427 28 6 0.000001318 0.000000270 0.000000306 29 6 0.000000790 0.000000156 0.000000212 30 6 0.000000661 0.000000158 0.000000120 31 6 0.000001493 0.000000267 0.000000235 32 1 -0.000001569 0.000000217 -0.000000765 33 1 -0.000000048 0.000000398 -0.000000323 34 1 -0.000000477 -0.000000720 0.000000367 35 1 -0.000001923 -0.000001315 0.000000302 36 1 -0.000000462 0.000000100 -0.000000244 37 1 0.000001564 0.000000159 0.000000470 38 1 0.000001834 0.000000259 0.000000464 39 1 0.000002086 0.000000332 0.000000517 40 1 0.000000528 0.000000182 0.000000046 41 1 0.000000273 0.000000133 -0.000000009 42 1 -0.000000756 0.000000536 -0.000000708 43 1 -0.000000097 0.000000696 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000020 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 DE= -1.82D-12 DEPred=-1.51D-12 R= 1.21D+00 Trust test= 1.21D+00 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00273 0.00440 0.00546 0.00764 Eigenvalues --- 0.01213 0.01501 0.01548 0.01702 0.01797 Eigenvalues --- 0.01824 0.01874 0.01929 0.02034 0.02073 Eigenvalues --- 0.02075 0.02085 0.02138 0.02143 0.02174 Eigenvalues --- 0.02179 0.02186 0.02210 0.02216 0.02236 Eigenvalues --- 0.02306 0.02379 0.02439 0.02484 0.02523 Eigenvalues --- 0.02571 0.03038 0.04253 0.04724 0.05043 Eigenvalues --- 0.05519 0.06299 0.06523 0.07211 0.07293 Eigenvalues --- 0.07837 0.08376 0.09440 0.11997 0.12736 Eigenvalues --- 0.15291 0.15725 0.15842 0.15908 0.15935 Eigenvalues --- 0.15987 0.16002 0.16005 0.16039 0.16111 Eigenvalues --- 0.16242 0.16494 0.18858 0.21129 0.22025 Eigenvalues --- 0.22529 0.22939 0.23117 0.23569 0.23704 Eigenvalues --- 0.23972 0.24217 0.24354 0.24808 0.24959 Eigenvalues --- 0.25076 0.25140 0.25348 0.25857 0.26205 Eigenvalues --- 0.27466 0.28534 0.32241 0.33116 0.34315 Eigenvalues --- 0.34439 0.34789 0.34956 0.35211 0.35325 Eigenvalues --- 0.35367 0.35388 0.35453 0.35542 0.35758 Eigenvalues --- 0.35838 0.35928 0.36522 0.36930 0.40059 Eigenvalues --- 0.40286 0.40835 0.41210 0.41848 0.42474 Eigenvalues --- 0.43146 0.44118 0.44734 0.45499 0.45845 Eigenvalues --- 0.46535 0.46601 0.46776 0.47162 0.48861 Eigenvalues --- 0.49307 0.51176 0.51710 0.52220 0.52406 Eigenvalues --- 0.53667 0.54393 0.55409 0.56234 0.57227 Eigenvalues --- 0.60234 0.65927 1.26910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-6.94306019D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.63223180D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53168 R14 2.53212 0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 -0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 -0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 -0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 -0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 -0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 -0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 -0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 -0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94745 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 -0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 -0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 -0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 -0.00001 -0.00001 3.13408 D5 -2.86982 0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77011 0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 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0.00000 0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96698 D32 -3.01076 0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 -0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 -0.00000 -0.00000 -3.07159 D38 1.16781 0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04701 D40 -3.12787 0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08429 -0.00000 0.00000 -0.00000 -0.00000 -1.08429 D43 -2.17980 0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 0.00000 0.00000 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D63 -3.10828 0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09826 0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 -0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08473 0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 0.00000 0.00000 -0.00000 -0.00000 -3.11445 D73 -3.06971 0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 0.00000 0.00000 -0.00000 -0.00000 0.01430 D75 0.00585 -0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 0.00000 0.00000 0.00001 0.00001 -3.12784 D78 0.00313 0.00000 0.00000 0.00001 0.00001 0.00314 D79 -3.08225 0.00000 0.00000 0.00007 0.00007 -3.08218 D80 0.05952 0.00000 0.00000 0.00007 0.00007 0.05959 D81 0.07051 0.00000 0.00000 0.00008 0.00008 0.07059 D82 -3.07090 0.00000 0.00000 0.00007 0.00007 -3.07083 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00001 0.00001 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00257 D86 -3.13376 0.00000 0.00000 0.00001 0.00001 -3.13375 D87 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 0.00000 0.00000 -0.00001 -0.00001 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-8.948445D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196437 5.350188 7.723157 2 9 0 -0.349437 7.412049 1.489269 3 9 0 2.971410 10.154756 4.811135 4 8 0 2.745309 5.923763 5.047992 5 1 0 1.798620 5.737172 4.995725 6 7 0 5.143336 6.097599 1.608034 7 7 0 4.904023 8.155710 2.515011 8 7 0 4.750549 7.200101 3.456648 9 7 0 1.891740 7.720059 8.748353 10 7 0 -0.117102 9.163165 15.934887 11 6 0 5.137807 7.444160 1.428358 12 6 0 4.891392 5.983087 2.897814 13 6 0 4.430256 7.545450 4.817262 14 6 0 2.935062 7.315248 5.140263 15 6 0 2.024678 8.095442 4.133445 16 6 0 1.202127 7.392424 3.247963 17 6 0 0.435217 8.101057 2.335395 18 6 0 0.406703 9.497960 2.326267 19 6 0 1.253131 10.175424 3.178920 20 6 0 2.059728 9.487345 4.041067 21 6 0 2.584427 7.837526 6.475201 22 6 0 2.216602 7.116236 7.597410 23 6 0 1.753629 5.498229 9.345095 24 6 0 1.639253 6.840777 9.727412 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062255 6.429263 12.132881 27 6 0 0.706641 6.900057 13.386422 28 6 0 0.548778 8.276648 13.592382 29 6 0 0.751068 9.173223 12.534586 30 6 0 1.105974 8.692031 11.285525 31 6 0 0.181530 8.766088 14.884557 32 1 0 5.317187 7.915491 0.471505 33 1 0 4.802891 5.067295 3.464012 34 1 0 1.185813 6.309778 3.205634 35 1 0 -0.324349 9.998869 1.692547 36 1 0 2.602156 8.914919 6.603879 37 1 0 1.589006 4.616061 9.948801 38 1 0 1.185118 5.360344 11.995479 39 1 0 0.551934 6.208744 14.207482 40 1 0 0.628556 10.238484 12.697435 41 1 0 1.264159 9.377132 10.460257 42 1 0 4.686270 8.593307 4.959627 43 1 0 5.020467 6.926670 5.497965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042309 0.000000 3 F 5.671360 5.439234 0.000000 4 O 2.790476 4.945398 4.243645 0.000000 5 H 2.783326 4.440112 4.574337 0.966317 0.000000 6 N 6.829170 5.649110 5.606928 4.196911 4.774252 7 N 6.505902 5.404075 3.606018 4.007197 4.652612 8 N 5.305541 5.470408 3.705396 2.860490 3.636318 9 N 2.600030 7.603423 4.753433 4.200944 4.245319 10 N 9.344719 14.553222 11.587063 11.713736 11.622078 11 C 7.256781 5.487676 4.846007 4.597544 5.175914 12 C 5.563027 5.611793 4.974932 3.038496 3.745256 13 C 4.272394 5.825702 2.989439 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522384 3.618717 2.365658 2.464122 2.521125 16 C 5.018640 2.345366 3.633778 2.788992 2.479987 17 C 6.300568 1.344003 4.096247 4.175561 3.811060 18 C 7.038010 2.371358 3.630932 5.064755 4.817361 19 C 6.694985 3.613777 2.370029 4.878181 4.826637 20 C 5.540086 4.077083 1.367336 3.766037 3.878576 21 C 2.809766 5.800699 2.878962 2.392759 2.686602 22 C 1.770634 6.631851 4.191141 2.863748 2.974103 23 C 1.687803 8.354615 6.612339 4.430531 4.356161 24 C 2.559170 8.494012 6.076749 4.895022 4.861297 25 C 3.990339 9.714178 7.079219 6.353916 6.296958 26 C 4.679363 10.781707 8.433986 7.299578 7.208343 27 C 6.057570 11.954902 9.447634 8.639370 8.540990 28 C 6.762156 12.167155 9.300899 9.130575 9.050611 29 C 6.313045 11.238856 8.095988 8.401492 8.350943 30 C 5.004747 9.986151 6.894718 7.018372 6.983734 31 C 8.186201 13.474016 10.544461 10.555084 10.467967 32 H 8.300983 5.779267 5.417506 5.614782 6.131391 33 H 5.001395 5.995328 5.572371 2.734260 3.438099 34 H 4.727599 2.553019 4.533193 2.444446 1.976825 35 H 8.020776 2.594916 4.540035 6.106414 5.794829 36 H 3.758284 6.093418 2.210763 3.374653 3.651014 37 H 2.421034 9.118048 7.680091 5.202408 5.082695 38 H 4.390400 10.814102 8.819979 7.142774 7.036686 39 H 6.744478 12.806770 10.474551 9.422758 9.307689 40 H 7.148226 11.600353 8.227375 9.033905 8.997066 41 H 4.957533 9.324370 5.952477 6.588791 6.587569 42 H 4.934996 6.228733 2.323988 3.301758 4.061691 43 H 3.925802 6.718713 3.884702 2.526785 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011829 6.936729 6.036993 0.000000 10 N 15.566908 14.363835 13.537138 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012203 15.524446 12 C 1.319137 2.206125 1.346571 6.800278 14.323518 13 C 3.592199 2.428422 1.439834 4.682738 12.120110 14 C 4.340021 3.387497 2.478672 3.777659 11.369011 15 C 4.482756 3.303573 2.947892 4.632058 12.041649 16 C 4.460837 3.850177 3.559752 5.553125 12.877653 17 C 5.168102 4.472748 4.548738 6.587309 13.652081 18 C 5.874862 4.697142 5.042511 6.827112 13.622812 19 C 5.850644 4.224812 4.600176 6.120067 12.869223 20 C 5.188320 3.491722 3.579602 5.030911 12.095728 21 C 5.767553 4.600529 3.769622 2.379251 9.926795 22 C 6.743590 5.842390 4.855289 1.339705 8.896608 23 C 8.468262 7.977296 6.822881 2.304714 7.768961 24 C 8.874413 8.025367 7.009405 1.339942 6.856458 25 C 10.296604 9.332822 8.372382 2.436479 5.385723 26 C 11.293255 10.499678 9.459108 3.716077 4.829116 27 C 12.611844 11.721018 10.725839 4.856804 3.506407 28 C 13.018556 11.903400 11.024832 5.057465 2.591648 29 C 12.171320 10.893772 10.114248 4.212883 3.509397 30 C 10.802092 9.572604 8.763567 2.828321 4.830575 31 C 14.422428 13.254441 12.406666 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437895 33 H 2.149903 3.232512 2.133461 6.590616 14.018032 34 H 4.273094 4.208267 3.682801 5.762721 13.110045 35 H 6.717338 5.604424 6.058032 7.738761 14.268342 36 H 6.273225 4.753297 4.178667 2.555612 9.722331 37 H 9.186763 8.875793 7.669463 3.341785 7.708449 38 H 11.140469 10.560474 9.434439 4.075709 5.628158 39 H 13.410422 12.627163 11.584109 5.820760 3.487139 40 H 12.669056 11.238298 10.564788 4.851118 3.491907 41 H 10.206135 8.824252 8.120648 2.463811 5.650243 42 H 4.203646 2.493002 2.050390 4.788153 11.993893 43 H 3.979197 3.228330 2.077160 4.580767 11.845923 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318211 3.260438 1.546910 0.000000 15 C 4.175313 3.769201 2.560646 1.565627 0.000000 16 C 4.336267 3.964783 3.592622 2.567064 1.398178 17 C 4.834106 4.965844 4.735895 3.838490 2.399874 18 C 5.235234 5.726555 5.119212 4.367540 2.801926 19 C 5.061124 5.558026 4.437911 3.854396 2.415104 20 C 4.524978 4.648137 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498230 1.475729 2.421500 22 C 6.833606 5.524918 3.579625 2.567754 3.604821 23 C 8.826893 7.186659 5.644176 4.730534 5.829261 24 C 9.026530 7.612847 5.691734 4.790217 5.745886 25 C 10.389372 9.037841 7.010301 6.158537 7.019352 26 C 11.498998 10.007388 8.130657 7.293084 8.227599 27 C 12.764269 11.329777 9.365486 8.552039 9.422513 28 C 13.027498 11.768283 9.623058 8.834984 9.575103 29 C 12.065713 10.962966 8.703055 7.930820 8.565213 30 C 10.722714 9.592781 7.362332 6.557845 7.235481 31 C 14.400746 13.176111 10.995093 10.229279 10.928558 32 H 1.081618 3.130889 4.450751 5.275615 4.927758 33 H 3.147307 1.080318 2.848051 3.369257 4.163686 34 H 4.479262 3.732665 3.827615 2.795287 2.180165 35 H 6.035850 6.692020 6.195916 5.450902 3.885735 36 H 5.947997 5.250824 2.899896 2.193614 2.666096 37 H 9.653501 7.905120 6.556426 5.676224 6.790749 38 H 11.473016 9.843362 8.175110 7.340160 8.366434 39 H 13.633140 12.115709 10.247166 9.440239 10.354460 40 H 12.455267 11.502727 9.154369 8.424733 8.937769 41 H 10.015824 9.048033 6.724777 5.945218 6.499975 42 H 3.740894 3.332626 1.088033 2.175499 2.830993 43 H 4.104054 2.769077 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538917 4.671888 4.971234 4.254830 2.987008 22 C 4.474721 5.641986 6.060799 5.459850 4.277189 23 C 6.408366 7.592682 8.189994 7.755538 6.643754 24 C 6.517565 7.594730 7.959695 7.358785 6.286147 25 C 7.820590 8.806844 9.050464 8.391020 7.397357 26 C 8.938065 9.958855 10.296423 9.707912 8.707713 27 C 10.162493 11.119409 11.365126 10.734047 9.790841 28 C 10.402678 11.258929 11.333011 10.608565 9.745582 29 C 9.466576 10.260253 10.219287 9.422577 8.599484 30 C 8.142520 8.994665 9.022572 8.242521 7.350126 31 C 11.761756 12.569332 12.581614 11.838771 11.028560 32 H 4.991596 5.228972 5.482444 5.380887 5.081687 33 H 4.291666 5.436364 6.344424 6.226962 5.234002 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843336 3.890897 2.681400 37 H 7.263546 8.452241 9.128735 8.766449 7.671526 38 H 8.980461 10.069314 10.546064 10.045961 9.003875 39 H 11.042414 12.022517 12.328962 11.741184 10.787894 40 H 9.885421 10.581958 10.399938 9.539192 8.805973 41 H 7.480648 8.266129 8.179953 7.324975 6.469241 42 H 4.063393 5.019996 5.105651 4.178572 2.922633 43 H 4.456361 5.692587 6.161007 5.488642 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025741 4.730216 3.019366 2.507698 1.400912 27 C 7.222874 5.986599 4.403819 3.776457 2.420808 28 C 7.415589 6.329920 5.216390 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421081 30 C 5.104432 4.161589 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694552 4.223811 32 H 6.596849 7.812231 9.863200 10.017686 11.360721 33 H 4.654355 5.288859 6.638587 7.237681 8.683229 34 H 3.870426 4.582640 6.218843 6.559051 7.926906 35 H 6.000513 7.045098 9.117853 8.853718 9.880134 36 H 1.085194 2.090698 4.461842 3.871138 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941247 38 H 6.210312 4.846662 2.714177 2.746279 2.166531 39 H 8.159175 6.876607 5.058825 4.653252 3.404733 40 H 6.950268 6.187130 5.913882 4.624603 3.405423 41 H 4.471484 3.770238 4.065595 2.666618 2.148207 42 H 2.699243 3.903703 6.116553 5.923466 7.116792 43 H 2.778298 3.507886 5.245292 5.415553 6.729252 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452039 3.716600 32 H 12.502040 13.750757 13.965155 12.959524 11.631009 33 H 9.539214 10.890018 11.444706 10.749476 9.379871 34 H 8.928901 10.209136 10.590511 9.768197 8.424140 35 H 11.120491 12.141345 12.055474 10.926482 9.786668 36 H 6.254570 7.324994 7.311835 6.218242 4.919965 37 H 2.887105 4.220478 5.268553 5.306237 4.316675 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409747 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395345 3.874166 3.396033 2.146551 1.084183 42 H 8.322989 9.471822 9.578286 8.555824 7.269474 43 H 7.741897 8.990971 9.345482 8.531636 7.206637 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863394 4.163150 0.000000 34 H 11.976614 5.207881 3.833245 0.000000 35 H 13.259140 6.136639 7.331241 4.263732 0.000000 36 H 8.628512 6.780579 5.431961 4.510083 5.818982 37 H 6.600409 10.705359 7.251563 6.964305 10.039984 38 H 4.577451 12.506189 9.271467 8.840973 11.399334 39 H 2.671262 14.638910 11.610155 11.020557 13.105591 40 H 2.674189 13.298606 11.376395 10.287835 11.048665 41 H 4.595639 10.878355 8.946774 7.876824 8.932113 42 H 10.900770 4.582656 3.831870 4.532570 6.144569 43 H 10.719464 5.131385 2.764340 4.509978 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611532 2.214943 0.000000 39 H 8.327159 4.663531 2.452277 0.000000 40 H 6.540516 6.331595 4.959713 4.304059 0.000000 41 H 4.107984 4.799470 4.300900 4.958593 2.480097 42 H 2.674048 7.092488 8.497843 10.406810 8.890743 43 H 3.320303 6.076494 7.705905 9.815238 9.060318 41 42 43 41 H 0.000000 42 H 6.525500 0.000000 43 H 6.688719 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169515 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4939638150 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000064 0.000037 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2662 622. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1764 1231. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000880 0.000000169 0.000000300 2 9 -0.000001194 -0.000001356 0.000000558 3 9 -0.000001278 -0.000000048 -0.000000527 4 8 0.000000201 0.000000076 0.000000038 5 1 -0.000000020 -0.000000327 0.000000298 6 7 -0.000000682 0.000000338 -0.000000606 7 7 -0.000001150 0.000000275 -0.000000681 8 7 -0.000000635 0.000000356 -0.000000577 9 7 0.000000425 0.000000086 -0.000000013 10 7 0.000001624 0.000000315 0.000000300 11 6 -0.000001263 0.000000264 -0.000000691 12 6 -0.000000511 0.000000447 -0.000000346 13 6 -0.000000525 0.000000378 -0.000000451 14 6 -0.000000337 0.000000034 -0.000000188 15 6 -0.000000699 -0.000000520 0.000000095 16 6 -0.000000778 -0.000000643 0.000000215 17 6 -0.000001166 -0.000000935 0.000000383 18 6 -0.000001557 -0.000001141 0.000000158 19 6 -0.000001717 -0.000000622 -0.000000156 20 6 -0.000001142 -0.000000291 -0.000000044 21 6 -0.000000191 0.000000099 -0.000000249 22 6 0.000000222 0.000000070 0.000000123 23 6 0.000001180 0.000000149 0.000000229 24 6 0.000000836 0.000000151 0.000000339 25 6 0.000001037 0.000000242 0.000000178 26 6 0.000001530 0.000000285 0.000000360 27 6 0.000001660 0.000000380 0.000000405 28 6 0.000001350 0.000000224 0.000000250 29 6 0.000000817 0.000000163 0.000000221 30 6 0.000000694 0.000000099 0.000000072 31 6 0.000001415 0.000000330 0.000000413 32 1 -0.000001553 0.000000211 -0.000000785 33 1 -0.000000052 0.000000380 -0.000000320 34 1 -0.000000496 -0.000000717 0.000000351 35 1 -0.000001935 -0.000001306 0.000000317 36 1 -0.000000464 0.000000103 -0.000000224 37 1 0.000001571 0.000000152 0.000000465 38 1 0.000001806 0.000000248 0.000000466 39 1 0.000002065 0.000000326 0.000000530 40 1 0.000000545 0.000000201 0.000000063 41 1 0.000000298 0.000000138 -0.000000001 42 1 -0.000000738 0.000000547 -0.000000697 43 1 -0.000000074 0.000000670 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000034 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 DE= 1.73D-11 DEPred=-8.95D-12 R=-1.93D+00 Trust test=-1.93D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00281 0.00440 0.00531 0.00745 Eigenvalues --- 0.01193 0.01510 0.01549 0.01703 0.01798 Eigenvalues --- 0.01823 0.01855 0.01890 0.02033 0.02073 Eigenvalues --- 0.02075 0.02098 0.02138 0.02142 0.02175 Eigenvalues --- 0.02179 0.02187 0.02210 0.02216 0.02239 Eigenvalues --- 0.02312 0.02381 0.02443 0.02483 0.02523 Eigenvalues --- 0.02559 0.03035 0.04280 0.04745 0.05043 Eigenvalues --- 0.05517 0.06289 0.06530 0.07203 0.07341 Eigenvalues --- 0.07830 0.08375 0.09433 0.12082 0.12725 Eigenvalues --- 0.15277 0.15729 0.15826 0.15910 0.15938 Eigenvalues --- 0.15989 0.16002 0.16005 0.16040 0.16106 Eigenvalues --- 0.16246 0.16496 0.18886 0.20968 0.22026 Eigenvalues --- 0.22534 0.22948 0.23110 0.23569 0.23688 Eigenvalues --- 0.23965 0.24239 0.24368 0.24792 0.24946 Eigenvalues --- 0.25072 0.25155 0.25376 0.25857 0.26246 Eigenvalues --- 0.27511 0.28555 0.32278 0.33180 0.34317 Eigenvalues --- 0.34428 0.34779 0.34956 0.35212 0.35324 Eigenvalues --- 0.35363 0.35383 0.35452 0.35545 0.35758 Eigenvalues --- 0.35835 0.35935 0.36491 0.36884 0.40061 Eigenvalues --- 0.40311 0.40796 0.41215 0.41834 0.42476 Eigenvalues --- 0.43210 0.44182 0.44713 0.45516 0.45902 Eigenvalues --- 0.46517 0.46578 0.46753 0.47224 0.48895 Eigenvalues --- 0.49201 0.51125 0.51672 0.52320 0.52411 Eigenvalues --- 0.53636 0.54422 0.55334 0.56332 0.57259 Eigenvalues --- 0.60221 0.66074 1.26922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.38259716D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45765 0.54235 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 3.34601 -0.00000 -0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 -0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 -0.00000 -0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 -0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 -0.00000 0.00000 0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 -0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53168 -0.00000 -0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 -0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 0.00000 -0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 -0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 -0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 -0.00000 0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 -0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 -0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 0.00000 2.77976 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 -0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 -0.00000 0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 -0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 -0.00000 -0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 0.00000 0.00000 -0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 -0.00000 0.00000 2.04956 R46 2.04881 0.00000 -0.00000 0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 -0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 -0.00000 0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 -0.00000 0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 -0.00000 0.00000 2.11123 A7 2.25520 0.00000 -0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 -0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 -0.00000 -0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 -0.00000 0.00000 1.92548 A13 2.21639 -0.00000 -0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 -0.00000 0.00000 -0.00000 1.90987 A18 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 -0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 -0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 -0.00000 -0.00000 -0.00000 1.95210 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0.07757 D59 3.14013 -0.00000 -0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 -0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 -0.00000 -0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09827 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 0.00000 -0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 -0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 -0.00000 -0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 -0.00000 -0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08473 D72 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 -0.00000 0.00000 -0.00000 0.00585 D76 3.13683 0.00000 0.00000 -0.00000 0.00000 3.13683 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-0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 -0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 -0.00000 0.00000 -0.00203 D99 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00127 D100 -3.14104 0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14085 0.00000 -0.00000 0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.507145D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196452 5.350186 7.723160 2 9 0 -0.349445 7.412030 1.489284 3 9 0 2.971404 10.154754 4.811133 4 8 0 2.745324 5.923761 5.047994 5 1 0 1.798635 5.737165 4.995729 6 7 0 5.143338 6.097614 1.608025 7 7 0 4.904017 8.155722 2.515006 8 7 0 4.750552 7.200111 3.456643 9 7 0 1.891745 7.720057 8.748353 10 7 0 -0.117111 9.163173 15.934881 11 6 0 5.137800 7.444175 1.428351 12 6 0 4.891399 5.983099 2.897806 13 6 0 4.430262 7.545456 4.817258 14 6 0 2.935070 7.315246 5.140264 15 6 0 2.024678 8.095436 4.133449 16 6 0 1.202127 7.392413 3.247971 17 6 0 0.435209 8.101042 2.335406 18 6 0 0.406688 9.497945 2.326278 19 6 0 1.253116 10.175413 3.178927 20 6 0 2.059721 9.487339 4.041070 21 6 0 2.584435 7.837524 6.475201 22 6 0 2.216611 7.116234 7.597411 23 6 0 1.753638 5.498227 9.345097 24 6 0 1.639257 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067935 26 6 0 1.062209 6.429262 12.132869 27 6 0 0.706593 6.900057 13.386409 28 6 0 0.548773 8.276652 13.592378 29 6 0 0.751108 9.173229 12.534592 30 6 0 1.106016 8.692034 11.285533 31 6 0 0.181523 8.766094 14.884552 32 1 0 5.317174 7.915508 0.471498 33 1 0 4.802905 5.067305 3.464003 34 1 0 1.185818 6.309767 3.205643 35 1 0 -0.324372 9.998850 1.692564 36 1 0 2.602161 8.914917 6.603879 37 1 0 1.589020 4.616059 9.948804 38 1 0 1.185035 5.360339 11.995461 39 1 0 0.551850 6.208743 14.207462 40 1 0 0.628630 10.238493 12.697448 41 1 0 1.264236 9.377137 10.460272 42 1 0 4.686272 8.593314 4.959624 43 1 0 5.020478 6.926677 5.497957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042302 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783324 4.440111 4.574337 0.966317 0.000000 6 N 6.829177 5.649111 5.606923 4.196913 4.774253 7 N 6.505906 5.404077 3.606012 4.007198 4.652613 8 N 5.305546 5.470410 3.705392 2.860491 3.636318 9 N 2.600030 7.603414 4.753432 4.200944 4.245317 10 N 9.344720 14.553205 11.587059 11.713737 11.622076 11 C 7.256786 5.487678 4.846001 4.597545 5.175915 12 C 5.563035 5.611794 4.974928 3.038498 3.745257 13 C 4.272398 5.825703 2.989439 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522381 3.618717 2.365658 2.464122 2.521124 16 C 5.018634 2.345366 3.633778 2.788992 2.479986 17 C 6.300562 1.344003 4.096247 4.175561 3.811058 18 C 7.038003 2.371358 3.630932 5.064755 4.817359 19 C 6.694980 3.613777 2.370029 4.878181 4.826636 20 C 5.540083 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800696 2.878962 2.392759 2.686602 22 C 1.770633 6.631844 4.191141 2.863748 2.974102 23 C 1.687803 8.354604 6.612339 4.430532 4.356158 24 C 2.559170 8.494000 6.076749 4.895023 4.861295 25 C 3.990340 9.714163 7.079218 6.353917 6.296955 26 C 4.679364 10.781675 8.433987 7.299580 7.208335 27 C 6.057571 11.954870 9.447633 8.639371 8.540982 28 C 6.762157 12.167139 9.300896 9.130576 9.050609 29 C 6.313046 11.238856 8.095982 8.401493 8.350946 30 C 5.004747 9.986154 6.894713 7.018372 6.983738 31 C 8.186202 13.473999 10.544458 10.555084 10.467965 32 H 8.300987 5.779269 5.417499 5.614783 6.131392 33 H 5.001405 5.995329 5.572369 2.734262 3.438101 34 H 4.727594 2.553018 4.533193 2.444447 1.976823 35 H 8.020768 2.594916 4.540035 6.106414 5.794827 36 H 3.758284 6.093417 2.210764 3.374654 3.651015 37 H 2.421034 9.118036 7.680091 5.202409 5.082693 38 H 4.390401 10.814057 8.819983 7.142775 7.036672 39 H 6.744479 12.806728 10.474552 9.422759 9.307678 40 H 7.148226 11.600365 8.227367 9.033905 8.997074 41 H 4.957534 9.324390 5.952469 6.588792 6.587580 42 H 4.934999 6.228735 2.323988 3.301758 4.061691 43 H 3.925809 6.718713 3.884703 2.526783 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036996 0.000000 10 N 15.566913 14.363834 13.537141 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524447 12 C 1.319137 2.206125 1.346571 6.800283 14.323525 13 C 3.592200 2.428422 1.439835 4.682741 12.120113 14 C 4.340021 3.387497 2.478672 3.777659 11.369010 15 C 4.482755 3.303572 2.947891 4.632054 12.041641 16 C 4.460837 3.850178 3.559753 5.553119 12.877642 17 C 5.168102 4.472749 4.548739 6.587301 13.652066 18 C 5.874861 4.697143 5.042511 6.827102 13.622794 19 C 5.850642 4.224811 4.600175 6.120059 12.869208 20 C 5.188317 3.491719 3.579601 5.030906 12.095719 21 C 5.767553 4.600528 3.769623 2.379251 9.926794 22 C 6.743594 5.842391 4.855292 1.339705 8.896607 23 C 8.468270 7.977300 6.822888 2.304714 7.768963 24 C 8.874419 8.025369 7.009410 1.339942 6.856458 25 C 10.296610 9.332824 8.372387 2.436479 5.385724 26 C 11.293270 10.499688 9.459122 3.716078 4.829116 27 C 12.611857 11.721027 10.725852 4.856804 3.506407 28 C 13.018561 11.903401 11.024836 5.057465 2.591648 29 C 12.171317 10.893764 10.114243 4.212881 3.509397 30 C 10.802089 9.572595 8.763561 2.828319 4.830575 31 C 14.422433 13.254440 12.406670 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590623 14.018042 34 H 4.273097 4.208270 3.682804 5.762716 13.110037 35 H 6.717338 5.604425 6.058033 7.738749 14.268319 36 H 6.273223 4.753294 4.178665 2.555611 9.722328 37 H 9.186771 8.875797 7.669470 3.341785 7.708453 38 H 11.140492 10.560494 9.434463 4.075711 5.628158 39 H 13.410440 12.627177 11.584128 5.820761 3.487140 40 H 12.669047 11.238283 10.564776 4.851116 3.491907 41 H 10.206125 8.824235 8.120633 2.463808 5.650242 42 H 4.203646 2.493002 2.050390 4.788155 11.993894 43 H 3.979197 3.228330 2.077160 4.580775 11.845932 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318210 3.260438 1.546910 0.000000 15 C 4.175311 3.769200 2.560646 1.565626 0.000000 16 C 4.336268 3.964784 3.592623 2.567064 1.398178 17 C 4.834106 4.965844 4.735896 3.838490 2.399875 18 C 5.235233 5.726554 5.119213 4.367540 2.801926 19 C 5.061122 5.558025 4.437912 3.854396 2.415104 20 C 4.524975 4.648135 3.161146 2.586977 1.395405 21 C 5.669664 4.643138 2.498231 1.475729 2.421498 22 C 6.833608 5.524923 3.579628 2.567754 3.604818 23 C 8.826898 7.186668 5.644182 4.730535 5.829256 24 C 9.026534 7.612855 5.691740 4.790218 5.745881 25 C 10.389375 9.037848 7.010306 6.158537 7.019346 26 C 11.499009 10.007405 8.130673 7.293086 8.227588 27 C 12.764279 11.329792 9.365500 8.552040 9.422502 28 C 13.027499 11.768290 9.623063 8.834984 9.575097 29 C 12.065707 10.962964 8.703049 7.930818 8.565210 30 C 10.722708 9.592779 7.362325 6.557843 7.235480 31 C 14.400747 13.176118 10.995097 10.229278 10.928551 32 H 1.081618 3.130889 4.450751 5.275615 4.927757 33 H 3.147307 1.080318 2.848051 3.369258 4.163686 34 H 4.479265 3.732668 3.827617 2.795287 2.180166 35 H 6.035851 6.692020 6.195918 5.450901 3.885735 36 H 5.947994 5.250823 2.899895 2.193614 2.666095 37 H 9.653507 7.905129 6.556431 5.676224 6.790745 38 H 11.473035 9.843388 8.175135 7.340164 8.366420 39 H 13.633154 12.115730 10.247185 9.440241 10.354447 40 H 12.455254 11.502719 9.154356 8.424729 8.937769 41 H 10.015810 9.048022 6.724759 5.945214 6.499979 42 H 3.740894 3.332626 1.088033 2.175499 2.830995 43 H 4.104055 2.769077 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538914 4.671886 4.971231 4.254828 2.987007 22 C 4.474716 5.641980 6.060793 5.459845 4.277185 23 C 6.408358 7.592672 8.189983 7.755530 6.643749 24 C 6.517557 7.594719 7.959684 7.358775 6.286142 25 C 7.820581 8.806832 9.050450 8.391008 7.397350 26 C 8.938045 9.958828 10.296395 9.707892 8.707702 27 C 10.162474 11.119383 11.365098 10.734026 9.790829 28 C 10.402668 11.258914 11.332994 10.608551 9.745573 29 C 9.466576 10.260252 10.219283 9.422571 8.599480 30 C 8.142521 8.994666 9.022571 8.242518 7.350122 31 C 11.761745 12.569317 12.581596 11.838756 11.028550 32 H 4.991597 5.228972 5.482444 5.380884 5.081683 33 H 4.291667 5.436364 6.344423 6.226961 5.234001 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843334 3.890895 2.681398 37 H 7.263538 8.452231 9.128724 8.766441 7.671522 38 H 8.980434 10.069277 10.546028 10.045937 9.003862 39 H 11.042389 12.022483 12.328927 11.741159 10.787881 40 H 9.885427 10.581966 10.399943 9.539192 8.805971 41 H 7.480660 8.266145 8.179966 7.324981 6.469242 42 H 4.063396 5.019999 5.105655 4.178575 2.922635 43 H 4.456361 5.692587 6.161008 5.488644 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025743 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216392 4.264839 2.794077 29 C 6.470040 5.545691 4.968258 3.756249 2.421082 30 C 5.104429 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596848 7.812232 9.863204 10.017688 11.360723 33 H 4.654357 5.288865 6.638599 7.237691 8.683240 34 H 3.870425 4.582636 6.218836 6.559044 7.926898 35 H 6.000509 7.045090 9.117839 8.853704 9.880116 36 H 1.085194 2.090698 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941249 38 H 6.210317 4.846665 2.714176 2.746280 2.166531 39 H 8.159178 6.876608 5.058826 4.653252 3.404733 40 H 6.950264 6.187128 5.913883 4.624603 3.405423 41 H 4.471479 3.770235 4.065596 2.666618 2.148207 42 H 2.699242 3.903705 6.116557 5.923470 7.116795 43 H 2.778300 3.507892 5.245302 5.415563 6.729262 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502049 13.750764 13.965155 12.959516 11.631001 33 H 9.539234 10.890037 11.444717 10.749477 9.379871 34 H 8.928882 10.209119 10.590502 9.768198 8.424143 35 H 11.120456 12.141311 12.055452 10.926477 9.786666 36 H 6.254572 7.324995 7.311833 6.218238 4.919960 37 H 2.887105 4.220480 5.268557 5.306241 4.316678 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323004 9.471835 9.578288 8.555814 7.269463 43 H 7.741923 8.990994 9.345492 8.531632 7.206631 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863404 4.163150 0.000000 34 H 11.976606 5.207884 3.833247 0.000000 35 H 13.259117 6.136640 7.331241 4.263732 0.000000 36 H 8.628510 6.780576 5.431962 4.510082 5.818979 37 H 6.600413 10.705364 7.251574 6.964298 10.039970 38 H 4.577451 12.506206 9.271496 8.840946 11.399289 39 H 2.671262 14.638923 11.610179 11.020533 13.105546 40 H 2.674189 13.298592 11.376390 10.287843 11.048671 41 H 4.595639 10.878340 8.946766 7.876837 8.932129 42 H 10.900771 4.582656 3.831869 4.532573 6.144572 43 H 10.719473 5.131385 2.764339 4.509978 7.244770 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611538 2.214941 0.000000 39 H 8.327162 4.663532 2.452276 0.000000 40 H 6.540509 6.331600 4.959713 4.304058 0.000000 41 H 4.107975 4.799474 4.300900 4.958593 2.480097 42 H 2.674046 7.092492 8.497870 10.406830 8.890725 43 H 3.320304 6.076503 7.705945 9.815270 9.060304 41 42 43 41 H 0.000000 42 H 6.525476 0.000000 43 H 6.688698 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169513 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941545263 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000037 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2122. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3283 3190. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3393 2691. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 5 cycles NFock= 5 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000851 0.000000096 0.000000237 2 9 -0.000001182 -0.000001344 0.000000587 3 9 -0.000001281 -0.000000026 -0.000000505 4 8 0.000000096 -0.000000043 0.000000038 5 1 0.000000093 -0.000000312 0.000000294 6 7 -0.000000748 0.000000284 -0.000000503 7 7 -0.000001157 0.000000347 -0.000000698 8 7 -0.000000662 0.000000341 -0.000000564 9 7 0.000000384 0.000000106 0.000000051 10 7 0.000001597 0.000000326 0.000000342 11 6 -0.000001219 0.000000284 -0.000000652 12 6 -0.000000475 0.000000359 -0.000000445 13 6 -0.000000468 0.000000433 -0.000000484 14 6 -0.000000327 0.000000014 -0.000000145 15 6 -0.000000768 -0.000000334 -0.000000013 16 6 -0.000000786 -0.000000687 0.000000228 17 6 -0.000001204 -0.000001029 0.000000348 18 6 -0.000001603 -0.000001055 0.000000178 19 6 -0.000001597 -0.000000680 -0.000000056 20 6 -0.000001185 -0.000000311 -0.000000158 21 6 -0.000000178 0.000000090 -0.000000120 22 6 0.000000294 0.000000110 0.000000045 23 6 0.000001171 0.000000160 0.000000326 24 6 0.000000853 0.000000166 0.000000226 25 6 0.000001038 0.000000192 0.000000220 26 6 0.000001546 0.000000265 0.000000372 27 6 0.000001695 0.000000291 0.000000396 28 6 0.000001327 0.000000269 0.000000275 29 6 0.000000806 0.000000199 0.000000144 30 6 0.000000662 0.000000165 0.000000118 31 6 0.000001460 0.000000311 0.000000349 32 1 -0.000001561 0.000000217 -0.000000763 33 1 -0.000000046 0.000000403 -0.000000327 34 1 -0.000000470 -0.000000709 0.000000362 35 1 -0.000001915 -0.000001308 0.000000290 36 1 -0.000000463 0.000000091 -0.000000244 37 1 0.000001576 0.000000163 0.000000467 38 1 0.000001825 0.000000272 0.000000470 39 1 0.000002078 0.000000329 0.000000529 40 1 0.000000531 0.000000190 0.000000054 41 1 0.000000277 0.000000129 0.000000004 42 1 -0.000000752 0.000000541 -0.000000696 43 1 -0.000000113 0.000000695 -0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000012 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 33 DE= -8.64D-12 DEPred=-9.51D-12 R= 9.09D-01 Trust test= 9.09D-01 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00275 0.00443 0.00530 0.00731 Eigenvalues --- 0.01203 0.01502 0.01543 0.01700 0.01797 Eigenvalues --- 0.01824 0.01858 0.01932 0.02034 0.02073 Eigenvalues --- 0.02075 0.02084 0.02138 0.02143 0.02172 Eigenvalues --- 0.02179 0.02185 0.02210 0.02216 0.02233 Eigenvalues --- 0.02306 0.02380 0.02447 0.02484 0.02525 Eigenvalues --- 0.02563 0.03039 0.04324 0.04735 0.05038 Eigenvalues --- 0.05518 0.06296 0.06537 0.07173 0.07331 Eigenvalues --- 0.07812 0.08373 0.09438 0.12038 0.12725 Eigenvalues --- 0.15254 0.15730 0.15845 0.15915 0.15937 Eigenvalues --- 0.15988 0.16002 0.16005 0.16042 0.16104 Eigenvalues --- 0.16257 0.16510 0.18892 0.21035 0.22025 Eigenvalues --- 0.22528 0.22944 0.23072 0.23579 0.23706 Eigenvalues --- 0.23962 0.24235 0.24385 0.24817 0.24968 Eigenvalues --- 0.25075 0.25149 0.25399 0.25859 0.26223 Eigenvalues --- 0.27473 0.28570 0.32198 0.33188 0.34319 Eigenvalues --- 0.34428 0.34795 0.34957 0.35214 0.35326 Eigenvalues --- 0.35367 0.35387 0.35451 0.35544 0.35764 Eigenvalues --- 0.35841 0.35939 0.36561 0.36947 0.40094 Eigenvalues --- 0.40347 0.40829 0.41222 0.41839 0.42476 Eigenvalues --- 0.43208 0.44183 0.44738 0.45513 0.45947 Eigenvalues --- 0.46486 0.46583 0.46779 0.47211 0.48862 Eigenvalues --- 0.49207 0.51035 0.51691 0.52357 0.52449 Eigenvalues --- 0.53583 0.54379 0.55339 0.56434 0.57252 Eigenvalues --- 0.60240 0.66070 1.26935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.61177009D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65159 0.34841 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 -0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 -0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 0.00000 2.58389 R5 1.82607 0.00000 -0.00000 0.00000 0.00000 1.82607 R6 2.65958 -0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 -0.00000 0.00000 2.56721 R8 2.49281 -0.00000 -0.00000 0.00000 -0.00000 2.49281 R9 2.55178 0.00000 -0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 -0.00000 0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 0.00000 2.54465 R12 2.72089 0.00000 -0.00000 0.00000 0.00000 2.72089 R13 2.53167 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-0.00000 2.61501 R32 2.05072 -0.00000 -0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 -0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 -0.00000 0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 -0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 -0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 -0.00000 -0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 0.00000 0.00000 -0.00000 0.00000 2.64720 R41 2.04928 0.00000 -0.00000 0.00000 0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 0.00000 2.64811 R43 2.70181 0.00000 -0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 -0.00000 0.00000 -0.00000 2.61688 R45 2.04956 0.00000 -0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 -0.00000 -0.00000 0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 0.00000 0.00000 -0.00000 0.00000 1.78706 A4 1.78519 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.401821D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196446 5.350187 7.723160 2 9 0 -0.349437 7.412036 1.489271 3 9 0 2.971402 10.154755 4.811135 4 8 0 2.745315 5.923762 5.047993 5 1 0 1.798626 5.737168 4.995728 6 7 0 5.143337 6.097610 1.608030 7 7 0 4.904021 8.155718 2.515010 8 7 0 4.750550 7.200107 3.456646 9 7 0 1.891740 7.720058 8.748353 10 7 0 -0.117103 9.163170 15.934886 11 6 0 5.137805 7.444171 1.428356 12 6 0 4.891394 5.983095 2.897810 13 6 0 4.430257 7.545454 4.817261 14 6 0 2.935064 7.315247 5.140264 15 6 0 2.024676 8.095438 4.133446 16 6 0 1.202128 7.392417 3.247964 17 6 0 0.435215 8.101047 2.335397 18 6 0 0.406696 9.497950 2.326269 19 6 0 1.253121 10.175417 3.178922 20 6 0 2.059721 9.487341 4.041068 21 6 0 2.584428 7.837525 6.475201 22 6 0 2.216605 7.116234 7.597411 23 6 0 1.753635 5.498228 9.345097 24 6 0 1.639255 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062226 6.429262 12.132874 27 6 0 0.706613 6.900057 13.386415 28 6 0 0.548777 8.276651 13.592381 29 6 0 0.751095 9.173227 12.534592 30 6 0 1.106001 8.692033 11.285531 31 6 0 0.181529 8.766092 14.884556 32 1 0 5.317184 7.915504 0.471504 33 1 0 4.802895 5.067302 3.464006 34 1 0 1.185818 6.309771 3.205636 35 1 0 -0.324360 9.998856 1.692550 36 1 0 2.602153 8.914918 6.603878 37 1 0 1.589017 4.616060 9.948804 38 1 0 1.185066 5.360341 11.995469 39 1 0 0.551884 6.208743 14.207471 40 1 0 0.628605 10.238489 12.697445 41 1 0 1.264208 9.377135 10.460268 42 1 0 4.686269 8.593311 4.959628 43 1 0 5.020470 6.926674 5.497962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042309 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829174 5.649105 5.606925 4.196913 4.774255 7 N 6.505904 5.404075 3.606016 4.007199 4.652615 8 N 5.305543 5.470406 3.705394 2.860491 3.636319 9 N 2.600030 7.603422 4.753432 4.200944 4.245318 10 N 9.344720 14.553221 11.587059 11.713736 11.622077 11 C 7.256784 5.487675 4.846004 4.597546 5.175917 12 C 5.563031 5.611788 4.974930 3.038497 3.745257 13 C 4.272395 5.825702 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522384 3.618717 2.365658 2.464122 2.521125 16 C 5.018640 2.345366 3.633778 2.788992 2.479987 17 C 6.300568 1.344003 4.096247 4.175561 3.811060 18 C 7.038009 2.371358 3.630932 5.064755 4.817361 19 C 6.694984 3.613777 2.370029 4.878180 4.826636 20 C 5.540085 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800699 2.878961 2.392759 2.686601 22 C 1.770633 6.631851 4.191141 2.863748 2.974102 23 C 1.687803 8.354614 6.612339 4.430531 4.356160 24 C 2.559170 8.494011 6.076748 4.895023 4.861296 25 C 3.990340 9.714176 7.079217 6.353917 6.296956 26 C 4.679363 10.781695 8.433986 7.299579 7.208338 27 C 6.057570 11.954890 9.447633 8.639371 8.540985 28 C 6.762156 12.167153 9.300896 9.130576 9.050610 29 C 6.313046 11.238864 8.095983 8.401493 8.350945 30 C 5.004747 9.986161 6.894714 7.018372 6.983737 31 C 8.186202 13.474014 10.544458 10.555084 10.467966 32 H 8.300986 5.779266 5.417503 5.614784 6.131394 33 H 5.001399 5.995322 5.572370 2.734260 3.438099 34 H 4.727599 2.553019 4.533193 2.444446 1.976826 35 H 8.020775 2.594916 4.540035 6.106414 5.794829 36 H 3.758284 6.093419 2.210763 3.374654 3.651014 37 H 2.421034 9.118048 7.680090 5.202408 5.082694 38 H 4.390401 10.814081 8.819981 7.142775 7.036677 39 H 6.744479 12.806752 10.474551 9.422758 9.307682 40 H 7.148226 11.600369 8.227369 9.033905 8.997071 41 H 4.957534 9.324390 5.952471 6.588792 6.587576 42 H 4.934995 6.228734 2.323989 3.301758 4.061692 43 H 3.925803 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936728 6.036994 0.000000 10 N 15.566910 14.363833 13.537138 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524445 12 C 1.319137 2.206125 1.346571 6.800281 14.323521 13 C 3.592200 2.428422 1.439835 4.682739 12.120110 14 C 4.340022 3.387498 2.478672 3.777659 11.369011 15 C 4.482755 3.303573 2.947891 4.632057 12.041647 16 C 4.460834 3.850177 3.559751 5.553124 12.877651 17 C 5.168098 4.472748 4.548737 6.587308 13.652079 18 C 5.874858 4.697142 5.042509 6.827110 13.622808 19 C 5.850641 4.224812 4.600175 6.120065 12.869218 20 C 5.188318 3.491721 3.579601 5.030909 12.095725 21 C 5.767553 4.600529 3.769623 2.379251 9.926794 22 C 6.743592 5.842390 4.855290 1.339705 8.896607 23 C 8.468267 7.977297 6.822884 2.304714 7.768962 24 C 8.874417 8.025368 7.009407 1.339942 6.856458 25 C 10.296607 9.332822 8.372383 2.436479 5.385724 26 C 11.293264 10.499683 9.459115 3.716077 4.829116 27 C 12.611851 11.721022 10.725845 4.856804 3.506407 28 C 13.018558 11.903399 11.024833 5.057465 2.591648 29 C 12.171317 10.893765 10.114244 4.212882 3.509397 30 C 10.802089 9.572597 8.763561 2.828320 4.830575 31 C 14.422430 13.254439 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590619 14.018037 34 H 4.273092 4.208268 3.682800 5.762721 13.110046 35 H 6.717334 5.604424 6.058031 7.738758 14.268337 36 H 6.273224 4.753296 4.178666 2.555611 9.722329 37 H 9.186767 8.875794 7.669466 3.341785 7.708452 38 H 11.140483 10.560486 9.434453 4.075710 5.628158 39 H 13.410432 12.627171 11.584119 5.820760 3.487140 40 H 12.669049 11.238287 10.564778 4.851116 3.491907 41 H 10.206128 8.824240 8.120637 2.463809 5.650243 42 H 4.203646 2.493002 2.050390 4.788152 11.993890 43 H 3.979198 3.228330 2.077160 4.580770 11.845925 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318211 3.260438 1.546910 0.000000 15 C 4.175312 3.769199 2.560646 1.565626 0.000000 16 C 4.336267 3.964780 3.592622 2.567064 1.398178 17 C 4.834104 4.965839 4.735894 3.838490 2.399875 18 C 5.235232 5.726551 5.119212 4.367540 2.801926 19 C 5.061122 5.558023 4.437912 3.854396 2.415104 20 C 4.524976 4.648134 3.161146 2.586977 1.395405 21 C 5.669665 4.643138 2.498230 1.475729 2.421499 22 C 6.833607 5.524921 3.579625 2.567754 3.604820 23 C 8.826896 7.186664 5.644177 4.730534 5.829260 24 C 9.026532 7.612851 5.691736 4.790217 5.745885 25 C 10.389373 9.037844 7.010302 6.158537 7.019351 26 C 11.499004 10.007397 8.130665 7.293085 8.227595 27 C 12.764274 11.329785 9.365493 8.552040 9.422508 28 C 13.027498 11.768286 9.623059 8.834984 9.575102 29 C 12.065708 10.962963 8.703049 7.930819 8.565214 30 C 10.722709 9.592779 7.362325 6.557844 7.235483 31 C 14.400745 13.176114 10.995093 10.229278 10.928556 32 H 1.081618 3.130889 4.450751 5.275616 4.927758 33 H 3.147307 1.080318 2.848051 3.369257 4.163683 34 H 4.479262 3.732662 3.827615 2.795287 2.180165 35 H 6.035848 6.692016 6.195917 5.450901 3.885735 36 H 5.947996 5.250824 2.899896 2.193614 2.666095 37 H 9.653504 7.905124 6.556426 5.676224 6.790749 38 H 11.473028 9.843377 8.175124 7.340163 8.366428 39 H 13.633148 12.115720 10.247176 9.440240 10.354454 40 H 12.455258 11.502721 9.154359 8.424730 8.937772 41 H 10.015814 9.048025 6.724764 5.945215 6.499980 42 H 3.740894 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769078 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671888 4.971234 4.254829 2.987007 22 C 4.474720 5.641985 6.060798 5.459848 4.277188 23 C 6.408365 7.592680 8.189992 7.755536 6.643752 24 C 6.517564 7.594728 7.959693 7.358782 6.286145 25 C 7.820589 8.806842 9.050461 8.391016 7.397354 26 C 8.938057 9.958844 10.296411 9.707903 8.707708 27 C 10.162486 11.119399 11.365114 10.734038 9.790835 28 C 10.402677 11.258926 11.333007 10.608560 9.745579 29 C 9.466581 10.260259 10.219291 9.422578 8.599483 30 C 8.142525 8.994672 9.022578 8.242523 7.350125 31 C 11.761755 12.569330 12.581609 11.838766 11.028556 32 H 4.991596 5.228971 5.482443 5.380885 5.081685 33 H 4.291661 5.436359 6.344419 6.226958 5.234000 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843336 3.890896 2.681399 37 H 7.263546 8.452240 9.128734 8.766447 7.671525 38 H 8.980449 10.069297 10.546046 10.045949 9.003869 39 H 11.042403 12.022502 12.328946 11.741172 10.787888 40 H 9.885430 10.581970 10.399949 9.539197 8.805974 41 H 7.480660 8.266145 8.179967 7.324983 6.469244 42 H 4.063394 5.019997 5.105653 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025743 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470040 5.545691 4.968257 3.756249 2.421082 30 C 5.104430 4.161588 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812232 9.863202 10.017687 11.360722 33 H 4.654356 5.288862 6.638593 7.237686 8.683234 34 H 3.870426 4.582640 6.218843 6.559051 7.926905 35 H 6.000512 7.045096 9.117850 8.853715 9.880130 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941249 38 H 6.210315 4.846664 2.714176 2.746280 2.166531 39 H 8.159177 6.876607 5.058826 4.653252 3.404733 40 H 6.950265 6.187129 5.913883 4.624603 3.405423 41 H 4.471481 3.770236 4.065596 2.666618 2.148207 42 H 2.699242 3.903703 6.116553 5.923466 7.116791 43 H 2.778299 3.507888 5.245295 5.415557 6.729255 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502045 13.750761 13.965155 12.959518 11.631003 33 H 9.539225 10.890028 11.444711 10.749475 9.379869 34 H 8.928894 10.209130 10.590511 9.768203 8.424147 35 H 11.120476 12.141331 12.055469 10.926487 9.786674 36 H 6.254571 7.324994 7.311833 6.218239 4.919961 37 H 2.887105 4.220480 5.268556 5.306240 4.316677 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322996 9.471827 9.578285 8.555815 7.269464 43 H 7.741910 8.990982 9.345485 8.531630 7.206630 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863399 4.163150 0.000000 34 H 11.976615 5.207882 3.833241 0.000000 35 H 13.259134 6.136638 7.331236 4.263732 0.000000 36 H 8.628511 6.780578 5.431962 4.510083 5.818981 37 H 6.600412 10.705362 7.251568 6.964305 10.039982 38 H 4.577451 12.506199 9.271484 8.840961 11.399312 39 H 2.671262 14.638917 11.610169 11.020547 13.105571 40 H 2.674189 13.298596 11.376391 10.287845 11.048677 41 H 4.595639 10.878345 8.946767 7.876837 8.932130 42 H 10.900768 4.582656 3.831870 4.532571 6.144571 43 H 10.719466 5.131385 2.764341 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611536 2.214942 0.000000 39 H 8.327161 4.663532 2.452276 0.000000 40 H 6.540511 6.331598 4.959713 4.304058 0.000000 41 H 4.107978 4.799472 4.300900 4.958593 2.480097 42 H 2.674047 7.092487 8.497857 10.406820 8.890729 43 H 3.320305 6.076496 7.705928 9.815255 9.060306 41 42 43 41 H 0.000000 42 H 6.525483 0.000000 43 H 6.688703 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940359262 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000013 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2662 622. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3337 2669. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000846 0.000000106 0.000000257 2 9 -0.000001180 -0.000001345 0.000000588 3 9 -0.000001233 0.000000009 -0.000000471 4 8 0.000000097 -0.000000014 0.000000046 5 1 0.000000074 -0.000000330 0.000000290 6 7 -0.000000775 0.000000313 -0.000000543 7 7 -0.000001141 0.000000316 -0.000000672 8 7 -0.000000700 0.000000372 -0.000000568 9 7 0.000000387 0.000000121 0.000000017 10 7 0.000001600 0.000000321 0.000000323 11 6 -0.000001213 0.000000262 -0.000000666 12 6 -0.000000425 0.000000382 -0.000000411 13 6 -0.000000491 0.000000419 -0.000000501 14 6 -0.000000289 0.000000054 -0.000000168 15 6 -0.000000759 -0.000000423 0.000000019 16 6 -0.000000780 -0.000000687 0.000000233 17 6 -0.000001194 -0.000001008 0.000000351 18 6 -0.000001596 -0.000001047 0.000000192 19 6 -0.000001654 -0.000000647 -0.000000117 20 6 -0.000001213 -0.000000343 -0.000000176 21 6 -0.000000182 0.000000083 -0.000000150 22 6 0.000000284 0.000000087 0.000000093 23 6 0.000001183 0.000000145 0.000000300 24 6 0.000000863 0.000000154 0.000000222 25 6 0.000001032 0.000000211 0.000000222 26 6 0.000001534 0.000000259 0.000000379 27 6 0.000001680 0.000000291 0.000000405 28 6 0.000001327 0.000000250 0.000000278 29 6 0.000000819 0.000000206 0.000000145 30 6 0.000000679 0.000000160 0.000000105 31 6 0.000001455 0.000000321 0.000000374 32 1 -0.000001567 0.000000216 -0.000000759 33 1 -0.000000044 0.000000387 -0.000000319 34 1 -0.000000472 -0.000000702 0.000000364 35 1 -0.000001906 -0.000001316 0.000000308 36 1 -0.000000465 0.000000098 -0.000000243 37 1 0.000001570 0.000000167 0.000000463 38 1 0.000001817 0.000000268 0.000000469 39 1 0.000002070 0.000000332 0.000000524 40 1 0.000000537 0.000000198 0.000000059 41 1 0.000000283 0.000000130 0.000000008 42 1 -0.000000748 0.000000533 -0.000000696 43 1 -0.000000109 0.000000692 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002070 RMS 0.000000723 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 0.000000010 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 34 DE= -2.32D-11 DEPred=-2.40D-12 R= 9.66D+00 Trust test= 9.66D+00 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00273 0.00442 0.00523 0.00717 Eigenvalues --- 0.01186 0.01506 0.01547 0.01702 0.01798 Eigenvalues --- 0.01824 0.01861 0.01886 0.02033 0.02072 Eigenvalues --- 0.02075 0.02099 0.02138 0.02143 0.02176 Eigenvalues --- 0.02179 0.02186 0.02210 0.02216 0.02230 Eigenvalues --- 0.02309 0.02383 0.02450 0.02483 0.02524 Eigenvalues --- 0.02555 0.03049 0.04346 0.04748 0.05034 Eigenvalues --- 0.05517 0.06290 0.06538 0.07182 0.07366 Eigenvalues --- 0.07807 0.08375 0.09429 0.12097 0.12715 Eigenvalues --- 0.15259 0.15735 0.15819 0.15916 0.15942 Eigenvalues --- 0.15990 0.16002 0.16005 0.16044 0.16103 Eigenvalues --- 0.16257 0.16516 0.18914 0.20985 0.22027 Eigenvalues --- 0.22531 0.22956 0.23076 0.23584 0.23701 Eigenvalues --- 0.23955 0.24248 0.24398 0.24803 0.24958 Eigenvalues --- 0.25068 0.25157 0.25426 0.25859 0.26270 Eigenvalues --- 0.27488 0.28580 0.32240 0.33254 0.34327 Eigenvalues --- 0.34426 0.34785 0.34958 0.35213 0.35325 Eigenvalues --- 0.35363 0.35385 0.35450 0.35546 0.35762 Eigenvalues --- 0.35837 0.35947 0.36542 0.36927 0.40100 Eigenvalues --- 0.40337 0.40849 0.41221 0.41851 0.42478 Eigenvalues --- 0.43268 0.44263 0.44733 0.45529 0.45981 Eigenvalues --- 0.46447 0.46587 0.46760 0.47291 0.48884 Eigenvalues --- 0.49176 0.51026 0.51656 0.52348 0.52433 Eigenvalues --- 0.53581 0.54429 0.55279 0.56503 0.57311 Eigenvalues --- 0.60229 0.66190 1.26964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.27372620D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.33424562D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.757328D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196455 5.350186 7.723162 2 9 0 -0.349445 7.412024 1.489284 3 9 0 2.971400 10.154754 4.811133 4 8 0 2.745325 5.923760 5.047995 5 1 0 1.798637 5.737163 4.995730 6 7 0 5.143337 6.097619 1.608023 7 7 0 4.904018 8.155725 2.515007 8 7 0 4.750552 7.200113 3.456642 9 7 0 1.891745 7.720057 8.748353 10 7 0 -0.117111 9.163174 15.934881 11 6 0 5.137801 7.444180 1.428351 12 6 0 4.891398 5.983102 2.897804 13 6 0 4.430262 7.545457 4.817258 14 6 0 2.935070 7.315246 5.140264 15 6 0 2.024677 8.095434 4.133449 16 6 0 1.202127 7.392410 3.247971 17 6 0 0.435209 8.101038 2.335406 18 6 0 0.406686 9.497940 2.326278 19 6 0 1.253113 10.175410 3.178927 20 6 0 2.059718 9.487337 4.041070 21 6 0 2.584435 7.837524 6.475202 22 6 0 2.216612 7.116233 7.597412 23 6 0 1.753640 5.498227 9.345098 24 6 0 1.639258 6.840775 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062199 6.429261 12.132867 27 6 0 0.706583 6.900057 13.386407 28 6 0 0.548773 8.276653 13.592378 29 6 0 0.751118 9.173230 12.534595 30 6 0 1.106026 8.692035 11.285535 31 6 0 0.181523 8.766096 14.884552 32 1 0 5.317175 7.915514 0.471499 33 1 0 4.802903 5.067308 3.463999 34 1 0 1.185820 6.309764 3.205643 35 1 0 -0.324374 9.998844 1.692563 36 1 0 2.602159 8.914917 6.603879 37 1 0 1.589024 4.616059 9.948805 38 1 0 1.185016 5.360338 11.995458 39 1 0 0.551832 6.208743 14.207458 40 1 0 0.628648 10.238495 12.697452 41 1 0 1.264253 9.377138 10.460276 42 1 0 4.686271 8.593315 4.959625 43 1 0 5.020479 6.926678 5.497957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042302 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783324 4.440111 4.574337 0.966317 0.000000 6 N 6.829179 5.649107 5.606921 4.196914 4.774254 7 N 6.505907 5.404079 3.606012 4.007200 4.652615 8 N 5.305547 5.470408 3.705391 2.860492 3.636319 9 N 2.600030 7.603414 4.753432 4.200944 4.245317 10 N 9.344720 14.553205 11.587058 11.713737 11.622076 11 C 7.256788 5.487678 4.846000 4.597547 5.175917 12 C 5.563036 5.611789 4.974927 3.038498 3.745257 13 C 4.272398 5.825703 2.989439 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522381 3.618717 2.365658 2.464122 2.521124 16 C 5.018635 2.345366 3.633778 2.788992 2.479986 17 C 6.300562 1.344003 4.096247 4.175561 3.811058 18 C 7.038004 2.371358 3.630932 5.064755 4.817360 19 C 6.694980 3.613777 2.370029 4.878181 4.826636 20 C 5.540083 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800697 2.878962 2.392759 2.686602 22 C 1.770633 6.631845 4.191141 2.863748 2.974102 23 C 1.687803 8.354604 6.612339 4.430532 4.356158 24 C 2.559170 8.494000 6.076748 4.895024 4.861294 25 C 3.990340 9.714164 7.079217 6.353917 6.296955 26 C 4.679364 10.781671 8.433987 7.299580 7.208333 27 C 6.057571 11.954867 9.447633 8.639371 8.540981 28 C 6.762157 12.167139 9.300895 9.130576 9.050609 29 C 6.313046 11.238860 8.095981 8.401493 8.350948 30 C 5.004747 9.986159 6.894712 7.018372 6.983740 31 C 8.186202 13.473999 10.544457 10.555085 10.467965 32 H 8.300989 5.779271 5.417497 5.614786 6.131395 33 H 5.001405 5.995321 5.572367 2.734260 3.438098 34 H 4.727594 2.553018 4.533193 2.444447 1.976823 35 H 8.020769 2.594916 4.540035 6.106414 5.794827 36 H 3.758284 6.093417 2.210763 3.374654 3.651014 37 H 2.421034 9.118036 7.680090 5.202409 5.082692 38 H 4.390401 10.814050 8.819984 7.142776 7.036669 39 H 6.744479 12.806722 10.474552 9.422759 9.307676 40 H 7.148226 11.600372 8.227365 9.033905 8.997076 41 H 4.957534 9.324398 5.952467 6.588792 6.587583 42 H 4.934998 6.228736 2.323988 3.301758 4.061691 43 H 3.925809 6.718713 3.884703 2.526783 3.470942 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011833 6.936729 6.036996 0.000000 10 N 15.566913 14.363834 13.537141 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524447 12 C 1.319137 2.206125 1.346571 6.800284 14.323526 13 C 3.592200 2.428422 1.439835 4.682741 12.120113 14 C 4.340021 3.387498 2.478672 3.777659 11.369010 15 C 4.482753 3.303573 2.947891 4.632054 12.041641 16 C 4.460835 3.850180 3.559752 5.553119 12.877642 17 C 5.168098 4.472751 4.548738 6.587301 13.652066 18 C 5.874856 4.697144 5.042510 6.827102 13.622794 19 C 5.850638 4.224811 4.600174 6.120059 12.869207 20 C 5.188315 3.491719 3.579600 5.030906 12.095718 21 C 5.767553 4.600529 3.769623 2.379251 9.926794 22 C 6.743594 5.842392 4.855292 1.339705 8.896607 23 C 8.468272 7.977301 6.822889 2.304714 7.768963 24 C 8.874421 8.025370 7.009411 1.339942 6.856459 25 C 10.296611 9.332824 8.372387 2.436479 5.385724 26 C 11.293273 10.499691 9.459125 3.716078 4.829116 27 C 12.611860 11.721028 10.725854 4.856804 3.506407 28 C 13.018562 11.903400 11.024837 5.057464 2.591648 29 C 12.171316 10.893761 10.114242 4.212881 3.509397 30 C 10.802088 9.572593 8.763559 2.828319 4.830575 31 C 14.422433 13.254440 12.406670 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590623 14.018044 34 H 4.273095 4.208272 3.682803 5.762716 13.110037 35 H 6.717334 5.604426 6.058031 7.738749 14.268319 36 H 6.273223 4.753294 4.178665 2.555611 9.722328 37 H 9.186773 8.875798 7.669471 3.341785 7.708454 38 H 11.140497 10.560498 9.434468 4.075712 5.628158 39 H 13.410444 12.627180 11.584131 5.820761 3.487140 40 H 12.669044 11.238279 10.564772 4.851115 3.491907 41 H 10.206122 8.824231 8.120629 2.463807 5.650243 42 H 4.203646 2.493001 2.050390 4.788154 11.993893 43 H 3.979198 3.228330 2.077160 4.580775 11.845933 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318211 3.260438 1.546910 0.000000 15 C 4.175312 3.769198 2.560646 1.565626 0.000000 16 C 4.336269 3.964780 3.592623 2.567064 1.398178 17 C 4.834106 4.965839 4.735895 3.838490 2.399875 18 C 5.235232 5.726550 5.119213 4.367540 2.801926 19 C 5.061120 5.558021 4.437912 3.854396 2.415104 20 C 4.524973 4.648132 3.161146 2.586977 1.395405 21 C 5.669665 4.643138 2.498231 1.475729 2.421498 22 C 6.833608 5.524923 3.579628 2.567754 3.604818 23 C 8.826900 7.186670 5.644182 4.730535 5.829256 24 C 9.026535 7.612856 5.691740 4.790218 5.745881 25 C 10.389376 9.037849 7.010307 6.158537 7.019346 26 C 11.499011 10.007408 8.130675 7.293087 8.227587 27 C 12.764280 11.329795 9.365502 8.552041 9.422501 28 C 13.027499 11.768291 9.623063 8.834984 9.575096 29 C 12.065705 10.962963 8.703047 7.930818 8.565211 30 C 10.722706 9.592778 7.362323 6.557843 7.235481 31 C 14.400747 13.176119 10.995097 10.229278 10.928551 32 H 1.081618 3.130889 4.450751 5.275616 4.927758 33 H 3.147307 1.080318 2.848051 3.369256 4.163682 34 H 4.479266 3.732664 3.827616 2.795287 2.180166 35 H 6.035849 6.692015 6.195918 5.450901 3.885735 36 H 5.947994 5.250823 2.899895 2.193614 2.666095 37 H 9.653509 7.905131 6.556431 5.676224 6.790745 38 H 11.473040 9.843393 8.175140 7.340165 8.366419 39 H 13.633157 12.115734 10.247189 9.440242 10.354445 40 H 12.455251 11.502717 9.154353 8.424728 8.937771 41 H 10.015806 9.048019 6.724755 5.945213 6.499981 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769078 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538915 4.671886 4.971232 4.254828 2.987007 22 C 4.474716 5.641980 6.060793 5.459845 4.277185 23 C 6.408358 7.592672 8.189984 7.755530 6.643749 24 C 6.517557 7.594719 7.959684 7.358775 6.286141 25 C 7.820581 8.806832 9.050450 8.391008 7.397350 26 C 8.938043 9.958825 10.296392 9.707890 8.707701 27 C 10.162473 11.119380 11.365095 10.734024 9.790828 28 C 10.402668 11.258914 11.332994 10.608550 9.745573 29 C 9.466578 10.260255 10.219286 9.422573 8.599480 30 C 8.142524 8.994669 9.022574 8.242520 7.350123 31 C 11.761746 12.569317 12.581596 11.838756 11.028550 32 H 4.991599 5.228974 5.482443 5.380883 5.081682 33 H 4.291661 5.436358 6.344418 6.226957 5.233998 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843334 3.890895 2.681398 37 H 7.263538 8.452231 9.128725 8.766441 7.671521 38 H 8.980430 10.069272 10.546022 10.045933 9.003861 39 H 11.042386 12.022478 12.328922 11.741156 10.787879 40 H 9.885431 10.581972 10.399949 9.539195 8.805972 41 H 7.480665 8.266152 8.179972 7.324986 6.469244 42 H 4.063396 5.019999 5.105655 4.178575 2.922635 43 H 4.456361 5.692587 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025744 4.730218 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403821 3.776457 2.420808 28 C 7.415589 6.329920 5.216392 4.264839 2.794077 29 C 6.470039 5.545690 4.968258 3.756249 2.421082 30 C 5.104428 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620882 5.694553 4.223811 32 H 6.596848 7.812233 9.863206 10.017689 11.360723 33 H 4.654357 5.288865 6.638600 7.237692 8.683241 34 H 3.870425 4.582636 6.218836 6.559044 7.926898 35 H 6.000510 7.045090 9.117840 8.853704 9.880117 36 H 1.085194 2.090698 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210318 4.846665 2.714176 2.746280 2.166531 39 H 8.159178 6.876608 5.058826 4.653252 3.404733 40 H 6.950263 6.187128 5.913884 4.624603 3.405423 41 H 4.471478 3.770235 4.065597 2.666618 2.148207 42 H 2.699242 3.903704 6.116557 5.923470 7.116795 43 H 2.778301 3.507893 5.245303 5.415564 6.729263 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502052 13.750766 13.965155 12.959514 11.630999 33 H 9.539238 10.890040 11.444718 10.749477 9.379870 34 H 8.928880 10.209117 10.590502 9.768200 8.424146 35 H 11.120453 12.141308 12.055453 10.926481 9.786670 36 H 6.254572 7.324995 7.311833 6.218237 4.919959 37 H 2.887105 4.220481 5.268557 5.306242 4.316679 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323007 9.471837 9.578288 8.555811 7.269459 43 H 7.741928 8.990998 9.345493 8.531630 7.206628 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863406 4.163150 0.000000 34 H 11.976606 5.207886 3.833241 0.000000 35 H 13.259117 6.136639 7.331235 4.263732 0.000000 36 H 8.628510 6.780575 5.431962 4.510082 5.818980 37 H 6.600414 10.705366 7.251576 6.964298 10.039971 38 H 4.577450 12.506210 9.271502 8.840942 11.399283 39 H 2.671262 14.638925 11.610184 11.020529 13.105541 40 H 2.674189 13.298588 11.376389 10.287847 11.048677 41 H 4.595639 10.878336 8.946763 7.876842 8.932137 42 H 10.900770 4.582655 3.831870 4.532573 6.144573 43 H 10.719474 5.131385 2.764341 4.509978 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611539 2.214940 0.000000 39 H 8.327162 4.663532 2.452276 0.000000 40 H 6.540507 6.331601 4.959713 4.304058 0.000000 41 H 4.107973 4.799475 4.300900 4.958593 2.480097 42 H 2.674046 7.092491 8.497874 10.406834 8.890719 43 H 3.320305 6.076504 7.705953 9.815276 9.060300 41 42 43 41 H 0.000000 42 H 6.525470 0.000000 43 H 6.688692 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169514 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941753046 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000022 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1009. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 426. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2445 2221. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000841 0.000000104 0.000000240 2 9 -0.000001186 -0.000001346 0.000000586 3 9 -0.000001264 -0.000000010 -0.000000494 4 8 0.000000100 -0.000000048 0.000000034 5 1 0.000000095 -0.000000310 0.000000290 6 7 -0.000000743 0.000000283 -0.000000507 7 7 -0.000001181 0.000000333 -0.000000694 8 7 -0.000000640 0.000000350 -0.000000558 9 7 0.000000384 0.000000107 0.000000055 10 7 0.000001597 0.000000327 0.000000343 11 6 -0.000001213 0.000000284 -0.000000652 12 6 -0.000000483 0.000000363 -0.000000441 13 6 -0.000000469 0.000000445 -0.000000490 14 6 -0.000000334 0.000000031 -0.000000142 15 6 -0.000000767 -0.000000354 -0.000000001 16 6 -0.000000791 -0.000000684 0.000000228 17 6 -0.000001195 -0.000001019 0.000000346 18 6 -0.000001606 -0.000001066 0.000000175 19 6 -0.000001609 -0.000000654 -0.000000063 20 6 -0.000001193 -0.000000338 -0.000000168 21 6 -0.000000181 0.000000070 -0.000000113 22 6 0.000000307 0.000000116 0.000000033 23 6 0.000001178 0.000000155 0.000000330 24 6 0.000000841 0.000000167 0.000000212 25 6 0.000001039 0.000000192 0.000000230 26 6 0.000001538 0.000000267 0.000000370 27 6 0.000001691 0.000000309 0.000000402 28 6 0.000001326 0.000000266 0.000000275 29 6 0.000000803 0.000000194 0.000000160 30 6 0.000000670 0.000000159 0.000000120 31 6 0.000001466 0.000000303 0.000000326 32 1 -0.000001561 0.000000217 -0.000000764 33 1 -0.000000044 0.000000399 -0.000000324 34 1 -0.000000468 -0.000000709 0.000000364 35 1 -0.000001913 -0.000001309 0.000000294 36 1 -0.000000462 0.000000090 -0.000000244 37 1 0.000001578 0.000000167 0.000000468 38 1 0.000001828 0.000000272 0.000000465 39 1 0.000002077 0.000000333 0.000000527 40 1 0.000000532 0.000000186 0.000000056 41 1 0.000000276 0.000000131 -0.000000000 42 1 -0.000000745 0.000000538 -0.000000695 43 1 -0.000000120 0.000000690 -0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000010 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 Trust test= 0.00D+00 RLast= 4.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00272 0.00442 0.00512 0.00706 Eigenvalues --- 0.01190 0.01506 0.01543 0.01699 0.01798 Eigenvalues --- 0.01825 0.01863 0.01916 0.02034 0.02073 Eigenvalues --- 0.02075 0.02092 0.02138 0.02143 0.02176 Eigenvalues --- 0.02180 0.02186 0.02210 0.02216 0.02234 Eigenvalues --- 0.02307 0.02382 0.02451 0.02484 0.02526 Eigenvalues --- 0.02559 0.03050 0.04381 0.04743 0.05031 Eigenvalues --- 0.05520 0.06280 0.06544 0.07141 0.07367 Eigenvalues --- 0.07794 0.08374 0.09428 0.12080 0.12726 Eigenvalues --- 0.15260 0.15729 0.15837 0.15920 0.15940 Eigenvalues --- 0.15989 0.16002 0.16005 0.16042 0.16106 Eigenvalues --- 0.16265 0.16518 0.18902 0.21005 0.22026 Eigenvalues --- 0.22528 0.22959 0.23060 0.23584 0.23707 Eigenvalues --- 0.23955 0.24238 0.24414 0.24809 0.24968 Eigenvalues --- 0.25068 0.25149 0.25442 0.25861 0.26279 Eigenvalues --- 0.27459 0.28599 0.32190 0.33246 0.34333 Eigenvalues --- 0.34427 0.34797 0.34958 0.35216 0.35326 Eigenvalues --- 0.35367 0.35389 0.35450 0.35545 0.35765 Eigenvalues --- 0.35838 0.35948 0.36558 0.36979 0.40112 Eigenvalues --- 0.40372 0.40814 0.41212 0.41853 0.42476 Eigenvalues --- 0.43254 0.44276 0.44735 0.45527 0.46020 Eigenvalues --- 0.46424 0.46584 0.46771 0.47264 0.48839 Eigenvalues --- 0.49190 0.50940 0.51685 0.52351 0.52435 Eigenvalues --- 0.53589 0.54406 0.55270 0.56606 0.57350 Eigenvalues --- 0.60219 0.66185 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.43652254D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.61109516D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 -0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 -0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 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0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.901868D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196439 5.350188 7.723158 2 9 0 -0.349432 7.412044 1.489262 3 9 0 2.971403 10.154756 4.811136 4 8 0 2.745308 5.923763 5.047993 5 1 0 1.798619 5.737171 4.995726 6 7 0 5.143337 6.097603 1.608035 7 7 0 4.904026 8.155713 2.515014 8 7 0 4.750548 7.200103 3.456650 9 7 0 1.891737 7.720059 8.748353 10 7 0 -0.117097 9.163166 15.934889 11 6 0 5.137811 7.444164 1.428361 12 6 0 4.891389 5.983090 2.897814 13 6 0 4.430254 7.545451 4.817263 14 6 0 2.935059 7.315248 5.140263 15 6 0 2.024676 8.095441 4.133443 16 6 0 1.202129 7.392422 3.247960 17 6 0 0.435219 8.101053 2.335390 18 6 0 0.406703 9.497956 2.326262 19 6 0 1.253127 10.175422 3.178918 20 6 0 2.059723 9.487344 4.041066 21 6 0 2.584423 7.837526 6.475200 22 6 0 2.216600 7.116236 7.597410 23 6 0 1.753631 5.498228 9.345096 24 6 0 1.639253 6.840777 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062247 6.429263 12.132880 27 6 0 0.706635 6.900057 13.386421 28 6 0 0.548780 8.276649 13.592383 29 6 0 0.751078 9.173224 12.534589 30 6 0 1.105983 8.692031 11.285528 31 6 0 0.181534 8.766089 14.884559 32 1 0 5.317194 7.915496 0.471508 33 1 0 4.802884 5.067297 3.464010 34 1 0 1.185817 6.309776 3.205630 35 1 0 -0.324350 9.998864 1.692541 36 1 0 2.602149 8.914919 6.603878 37 1 0 1.589012 4.616061 9.948803 38 1 0 1.185102 5.360343 11.995477 39 1 0 0.551921 6.208743 14.207480 40 1 0 0.628574 10.238486 12.697440 41 1 0 1.264174 9.377133 10.460261 42 1 0 4.686267 8.593309 4.959629 43 1 0 5.020465 6.926671 5.497966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042313 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790476 4.945397 4.243645 0.000000 5 H 2.783326 4.440114 4.574337 0.966317 0.000000 6 N 6.829170 5.649103 5.606928 4.196912 4.774254 7 N 6.505903 5.404076 3.606021 4.007200 4.652616 8 N 5.305540 5.470405 3.705397 2.860491 3.636319 9 N 2.600030 7.603428 4.753431 4.200944 4.245319 10 N 9.344719 14.553232 11.587060 11.713736 11.622079 11 C 7.256782 5.487675 4.846009 4.597546 5.175918 12 C 5.563026 5.611785 4.974932 3.038495 3.745255 13 C 4.272392 5.825701 2.989441 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522386 3.618717 2.365658 2.464122 2.521125 16 C 5.018643 2.345366 3.633778 2.788992 2.479988 17 C 6.300571 1.344003 4.096247 4.175561 3.811060 18 C 7.038013 2.371358 3.630932 5.064755 4.817361 19 C 6.694986 3.613777 2.370029 4.878181 4.826637 20 C 5.540086 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800700 2.878961 2.392759 2.686602 22 C 1.770634 6.631854 4.191140 2.863748 2.974103 23 C 1.687803 8.354621 6.612338 4.430531 4.356161 24 C 2.559170 8.494018 6.076748 4.895023 4.861297 25 C 3.990339 9.714185 7.079217 6.353916 6.296958 26 C 4.679363 10.781711 8.433985 7.299578 7.208342 27 C 6.057570 11.954907 9.447632 8.639370 8.540989 28 C 6.762156 12.167164 9.300897 9.130576 9.050611 29 C 6.313045 11.238867 8.095985 8.401493 8.350944 30 C 5.004747 9.986162 6.894716 7.018372 6.983735 31 C 8.186201 13.474025 10.544459 10.555084 10.467967 32 H 8.300984 5.779267 5.417508 5.614785 6.131396 33 H 5.001392 5.995317 5.572370 2.734256 3.438095 34 H 4.727602 2.553019 4.533193 2.444446 1.976827 35 H 8.020780 2.594916 4.540035 6.106414 5.794829 36 H 3.758284 6.093420 2.210762 3.374653 3.651013 37 H 2.421034 9.118055 7.680090 5.202408 5.082696 38 H 4.390400 10.814103 8.819979 7.142774 7.036684 39 H 6.744478 12.806773 10.474549 9.422758 9.307688 40 H 7.148226 11.600367 8.227372 9.033905 8.997068 41 H 4.957534 9.324384 5.952474 6.588791 6.587572 42 H 4.934994 6.228731 2.323990 3.301758 4.061691 43 H 3.925799 6.718712 3.884704 2.526785 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011829 6.936729 6.036993 0.000000 10 N 15.566907 14.363833 13.537136 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012203 15.524445 12 C 1.319137 2.206125 1.346571 6.800278 14.323517 13 C 3.592200 2.428422 1.439835 4.682737 12.120108 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482755 3.303575 2.947891 4.632060 12.041651 16 C 4.460833 3.850178 3.559750 5.553128 12.877658 17 C 5.168097 4.472749 4.548736 6.587313 13.652088 18 C 5.874857 4.697144 5.042509 6.827115 13.622818 19 C 5.850642 4.224815 4.600175 6.120069 12.869226 20 C 5.188319 3.491724 3.579602 5.030911 12.095729 21 C 5.767553 4.600530 3.769622 2.379251 9.926794 22 C 6.743591 5.842391 4.855288 1.339705 8.896608 23 C 8.468263 7.977295 6.822880 2.304714 7.768962 24 C 8.874413 8.025367 7.009404 1.339942 6.856458 25 C 10.296604 9.332821 8.372381 2.436479 5.385724 26 C 11.293257 10.499678 9.459108 3.716077 4.829116 27 C 12.611845 11.721018 10.725839 4.856804 3.506407 28 C 13.018555 11.903399 11.024831 5.057465 2.591648 29 C 12.171317 10.893769 10.114245 4.212882 3.509397 30 C 10.802090 9.572601 8.763563 2.828320 4.830575 31 C 14.422427 13.254439 12.406664 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437894 33 H 2.149903 3.232512 2.133460 6.590615 14.018031 34 H 4.273089 4.208268 3.682798 5.762725 13.110052 35 H 6.717333 5.604425 6.058030 7.738764 14.268350 36 H 6.273225 4.753298 4.178667 2.555611 9.722330 37 H 9.186763 8.875792 7.669462 3.341785 7.708450 38 H 11.140472 10.560477 9.434442 4.075709 5.628158 39 H 13.410423 12.627164 11.584110 5.820760 3.487140 40 H 12.669052 11.238293 10.564783 4.851117 3.491907 41 H 10.206132 8.824248 8.120643 2.463810 5.650243 42 H 4.203646 2.493001 2.050390 4.788151 11.993889 43 H 3.979198 3.228329 2.077160 4.580766 11.845920 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175314 3.769198 2.560645 1.565626 0.000000 16 C 4.336267 3.964777 3.592621 2.567064 1.398178 17 C 4.834105 4.965837 4.735894 3.838490 2.399875 18 C 5.235233 5.726549 5.119211 4.367540 2.801926 19 C 5.061125 5.558023 4.437911 3.854396 2.415104 20 C 4.524979 4.648134 3.161146 2.586977 1.395405 21 C 5.669666 4.643136 2.498230 1.475729 2.421500 22 C 6.833607 5.524918 3.579624 2.567754 3.604822 23 C 8.826893 7.186658 5.644174 4.730534 5.829263 24 C 9.026531 7.612847 5.691733 4.790217 5.745888 25 C 10.389372 9.037840 7.010300 6.158537 7.019354 26 C 11.498999 10.007389 8.130657 7.293084 8.227600 27 C 12.764269 11.329778 9.365486 8.552039 9.422514 28 C 13.027497 11.768282 9.623056 8.834984 9.575105 29 C 12.065711 10.962963 8.703051 7.930820 8.565216 30 C 10.722712 9.592779 7.362328 6.557845 7.235484 31 C 14.400745 13.176110 10.995091 10.229279 10.928560 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369255 4.163681 34 H 4.479261 3.732658 3.827614 2.795287 2.180165 35 H 6.035849 6.692014 6.195916 5.450902 3.885736 36 H 5.947998 5.250823 2.899896 2.193614 2.666096 37 H 9.653501 7.905119 6.556423 5.676223 6.790751 38 H 11.473019 9.843365 8.175112 7.340160 8.366434 39 H 13.633141 12.115710 10.247166 9.440239 10.354460 40 H 12.455264 11.502723 9.154364 8.424732 8.937772 41 H 10.015821 9.048029 6.724771 5.945217 6.499979 42 H 3.740893 3.332626 1.088033 2.175499 2.830993 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538918 4.671890 4.971235 4.254831 2.987008 22 C 4.474723 5.641988 6.060802 5.459851 4.277189 23 C 6.408369 7.592686 8.189998 7.755540 6.643755 24 C 6.517569 7.594735 7.959699 7.358787 6.286148 25 C 7.820594 8.806850 9.050469 8.391022 7.397358 26 C 8.938067 9.958858 10.296425 9.707913 8.707713 27 C 10.162496 11.119413 11.365129 10.734048 9.790841 28 C 10.402683 11.258935 11.333016 10.608568 9.745583 29 C 9.466583 10.260262 10.219295 9.422582 8.599486 30 C 8.142526 8.994673 9.022580 8.242526 7.350127 31 C 11.761761 12.569339 12.581620 11.838774 11.028561 32 H 4.991598 5.228973 5.482446 5.380889 5.081689 33 H 4.291657 5.436355 6.344416 6.226957 5.233998 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142868 1.089472 2.174608 3.385413 36 H 3.942112 4.855713 4.843337 3.890897 2.681399 37 H 7.263550 8.452246 9.128740 8.766451 7.671527 38 H 8.980461 10.069314 10.546064 10.045961 9.003874 39 H 11.042416 12.022519 12.328963 11.741184 10.787894 40 H 9.885430 10.581969 10.399949 9.539198 8.805976 41 H 7.480657 8.266141 8.179963 7.324982 6.469244 42 H 4.063393 5.019995 5.105651 4.178572 2.922634 43 H 4.456360 5.692586 6.161007 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730216 3.019366 2.507698 1.400912 27 C 7.222874 5.986599 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421082 30 C 5.104431 4.161588 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620880 5.694553 4.223811 32 H 6.596850 7.812232 9.863200 10.017686 11.360722 33 H 4.654353 5.288857 6.638586 7.237680 8.683228 34 H 3.870428 4.582643 6.218847 6.559056 7.926910 35 H 6.000514 7.045101 9.117857 8.853723 9.880140 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210313 4.846663 2.714176 2.746279 2.166531 39 H 8.159175 6.876607 5.058825 4.653252 3.404733 40 H 6.950267 6.187130 5.913882 4.624603 3.405423 41 H 4.471483 3.770237 4.065595 2.666618 2.148207 42 H 2.699242 3.903702 6.116551 5.923464 7.116789 43 H 2.778298 3.507885 5.245289 5.415551 6.729250 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502041 13.750758 13.965155 12.959522 11.631007 33 H 9.539215 10.890018 11.444705 10.749473 9.379868 34 H 8.928904 10.209140 10.590516 9.768204 8.424147 35 H 11.120493 12.141349 12.055481 10.926492 9.786678 36 H 6.254570 7.324994 7.311834 6.218241 4.919963 37 H 2.887105 4.220479 5.268554 5.306238 4.316676 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322989 9.471821 9.578283 8.555819 7.269469 43 H 7.741898 8.990971 9.345479 8.531631 7.206631 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863393 4.163150 0.000000 34 H 11.976620 5.207882 3.833235 0.000000 35 H 13.259147 6.136640 7.331233 4.263732 0.000000 36 H 8.628512 6.780580 5.431961 4.510084 5.818983 37 H 6.600410 10.705360 7.251561 6.964310 10.039989 38 H 4.577451 12.506192 9.271469 8.840974 11.399333 39 H 2.671262 14.638912 11.610156 11.020559 13.105592 40 H 2.674189 13.298603 11.376391 10.287843 11.048677 41 H 4.595639 10.878352 8.946770 7.876833 8.932126 42 H 10.900767 4.582655 3.831870 4.532569 6.144569 43 H 10.719461 5.131384 2.764343 4.509976 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611533 2.214943 0.000000 39 H 8.327159 4.663531 2.452277 0.000000 40 H 6.540514 6.331596 4.959713 4.304059 0.000000 41 H 4.107982 4.799471 4.300900 4.958593 2.480097 42 H 2.674048 7.092485 8.497845 10.406811 8.890736 43 H 3.320304 6.076491 7.705909 9.815240 9.060311 41 42 43 41 H 0.000000 42 H 6.525493 0.000000 43 H 6.688711 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169517 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4939261156 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1147. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3308 1799. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1147. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2581 1760. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000867 0.000000125 0.000000253 2 9 -0.000001187 -0.000001350 0.000000577 3 9 -0.000001259 -0.000000028 -0.000000500 4 8 0.000000109 0.000000019 0.000000047 5 1 0.000000057 -0.000000330 0.000000299 6 7 -0.000000790 0.000000328 -0.000000575 7 7 -0.000001116 0.000000298 -0.000000682 8 7 -0.000000729 0.000000385 -0.000000576 9 7 0.000000399 0.000000139 0.000000000 10 7 0.000001603 0.000000324 0.000000327 11 6 -0.000001225 0.000000264 -0.000000681 12 6 -0.000000377 0.000000396 -0.000000376 13 6 -0.000000512 0.000000397 -0.000000482 14 6 -0.000000304 0.000000048 -0.000000184 15 6 -0.000000749 -0.000000419 0.000000034 16 6 -0.000000777 -0.000000675 0.000000227 17 6 -0.000001179 -0.000000986 0.000000358 18 6 -0.000001567 -0.000001016 0.000000206 19 6 -0.000001667 -0.000000748 -0.000000122 20 6 -0.000001193 -0.000000285 -0.000000146 21 6 -0.000000175 0.000000100 -0.000000219 22 6 0.000000257 0.000000060 0.000000104 23 6 0.000001176 0.000000141 0.000000282 24 6 0.000000869 0.000000135 0.000000289 25 6 0.000001022 0.000000233 0.000000212 26 6 0.000001531 0.000000258 0.000000380 27 6 0.000001663 0.000000326 0.000000420 28 6 0.000001332 0.000000243 0.000000278 29 6 0.000000820 0.000000196 0.000000182 30 6 0.000000683 0.000000140 0.000000094 31 6 0.000001453 0.000000310 0.000000352 32 1 -0.000001567 0.000000213 -0.000000763 33 1 -0.000000044 0.000000387 -0.000000317 34 1 -0.000000480 -0.000000706 0.000000364 35 1 -0.000001914 -0.000001323 0.000000316 36 1 -0.000000466 0.000000109 -0.000000237 37 1 0.000001563 0.000000152 0.000000464 38 1 0.000001811 0.000000263 0.000000471 39 1 0.000002069 0.000000333 0.000000522 40 1 0.000000540 0.000000195 0.000000059 41 1 0.000000290 0.000000134 0.000000004 42 1 -0.000000739 0.000000532 -0.000000692 43 1 -0.000000099 0.000000679 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000723 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 0.000000020 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 36 DE= 1.82D-12 DEPred=-2.90D-12 R=-6.27D-01 Trust test=-6.27D-01 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00276 0.00442 0.00508 0.00697 Eigenvalues --- 0.01186 0.01510 0.01547 0.01700 0.01798 Eigenvalues --- 0.01824 0.01865 0.01884 0.02034 0.02073 Eigenvalues --- 0.02075 0.02099 0.02138 0.02143 0.02177 Eigenvalues --- 0.02180 0.02189 0.02210 0.02216 0.02240 Eigenvalues --- 0.02311 0.02384 0.02452 0.02483 0.02525 Eigenvalues --- 0.02551 0.03068 0.04407 0.04752 0.05031 Eigenvalues --- 0.05521 0.06278 0.06547 0.07155 0.07388 Eigenvalues --- 0.07787 0.08374 0.09422 0.12115 0.12715 Eigenvalues --- 0.15249 0.15731 0.15830 0.15920 0.15944 Eigenvalues --- 0.15990 0.16002 0.16005 0.16042 0.16109 Eigenvalues --- 0.16256 0.16511 0.18914 0.20980 0.22027 Eigenvalues --- 0.22530 0.22960 0.23053 0.23577 0.23691 Eigenvalues --- 0.23951 0.24238 0.24427 0.24804 0.24956 Eigenvalues --- 0.25066 0.25158 0.25465 0.25862 0.26306 Eigenvalues --- 0.27480 0.28623 0.32190 0.33285 0.34329 Eigenvalues --- 0.34414 0.34788 0.34959 0.35215 0.35326 Eigenvalues --- 0.35365 0.35387 0.35450 0.35547 0.35762 Eigenvalues --- 0.35836 0.35953 0.36513 0.36944 0.40115 Eigenvalues --- 0.40380 0.40810 0.41223 0.41850 0.42480 Eigenvalues --- 0.43285 0.44302 0.44757 0.45536 0.46008 Eigenvalues --- 0.46403 0.46593 0.46760 0.47341 0.48819 Eigenvalues --- 0.49206 0.50928 0.51668 0.52342 0.52430 Eigenvalues --- 0.53553 0.54431 0.55260 0.56637 0.57393 Eigenvalues --- 0.60193 0.66259 1.27000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-6.46598451D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.28926275D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 -0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 -0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 -0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 -0.00000 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-3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.029485D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196461 5.350185 7.723164 2 9 0 -0.349448 7.412014 1.489289 3 9 0 2.971397 10.154753 4.811131 4 8 0 2.745331 5.923759 5.047997 5 1 0 1.798644 5.737159 4.995733 6 7 0 5.143336 6.097627 1.608019 7 7 0 4.904018 8.155732 2.515006 8 7 0 4.750552 7.200118 3.456640 9 7 0 1.891747 7.720056 8.748354 10 7 0 -0.117114 9.163178 15.934879 11 6 0 5.137799 7.444188 1.428349 12 6 0 4.891398 5.983107 2.897800 13 6 0 4.430264 7.545460 4.817257 14 6 0 2.935073 7.315245 5.140265 15 6 0 2.024677 8.095431 4.133450 16 6 0 1.202127 7.392405 3.247975 17 6 0 0.435206 8.101030 2.335410 18 6 0 0.406681 9.497933 2.326280 19 6 0 1.253107 10.175405 3.178928 20 6 0 2.059715 9.487334 4.041070 21 6 0 2.584438 7.837523 6.475202 22 6 0 2.216616 7.116232 7.597413 23 6 0 1.753645 5.498226 9.345099 24 6 0 1.639260 6.840775 9.727414 25 6 0 1.264653 7.316666 11.067936 26 6 0 1.062179 6.429261 12.132863 27 6 0 0.706562 6.900057 13.386402 28 6 0 0.548772 8.276655 13.592377 29 6 0 0.751137 9.173232 12.534598 30 6 0 1.106046 8.692037 11.285539 31 6 0 0.181520 8.766098 14.884551 32 1 0 5.317172 7.915524 0.471497 33 1 0 4.802904 5.067313 3.463993 34 1 0 1.185821 6.309759 3.205647 35 1 0 -0.324381 9.998835 1.692566 36 1 0 2.602161 8.914916 6.603879 37 1 0 1.589031 4.616058 9.948807 38 1 0 1.184979 5.360335 11.995450 39 1 0 0.551794 6.208742 14.207449 40 1 0 0.628682 10.238498 12.697458 41 1 0 1.264289 9.377140 10.460284 42 1 0 4.686270 8.593318 4.959624 43 1 0 5.020483 6.926682 5.497954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042299 0.000000 3 F 5.671361 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783323 4.440110 4.574337 0.966317 0.000000 6 N 6.829182 5.649104 5.606917 4.196916 4.774254 7 N 6.505910 5.404082 3.606009 4.007203 4.652617 8 N 5.305550 5.470408 3.705389 2.860493 3.636319 9 N 2.600030 7.603411 4.753432 4.200944 4.245317 10 N 9.344721 14.553199 11.587056 11.713737 11.622076 11 C 7.256791 5.487679 4.845996 4.597549 5.175919 12 C 5.563040 5.611786 4.974924 3.038498 3.745256 13 C 4.272400 5.825703 2.989438 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522380 3.618717 2.365658 2.464122 2.521124 16 C 5.018633 2.345366 3.633778 2.788992 2.479985 17 C 6.300560 1.344003 4.096247 4.175561 3.811058 18 C 7.038002 2.371358 3.630932 5.064755 4.817359 19 C 6.694979 3.613777 2.370029 4.878181 4.826636 20 C 5.540082 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800696 2.878962 2.392759 2.686602 22 C 1.770633 6.631843 4.191141 2.863748 2.974102 23 C 1.687803 8.354600 6.612339 4.430532 4.356157 24 C 2.559170 8.493996 6.076749 4.895024 4.861294 25 C 3.990340 9.714159 7.079217 6.353917 6.296954 26 C 4.679364 10.781658 8.433988 7.299580 7.208330 27 C 6.057571 11.954854 9.447634 8.639371 8.540978 28 C 6.762157 12.167133 9.300895 9.130577 9.050608 29 C 6.313046 11.238862 8.095979 8.401493 8.350950 30 C 5.004748 9.986162 6.894710 7.018373 6.983742 31 C 8.186203 13.473993 10.544456 10.555085 10.467964 32 H 8.300992 5.779273 5.417493 5.614788 6.131397 33 H 5.001409 5.995316 5.572365 2.734259 3.438095 34 H 4.727592 2.553018 4.533193 2.444447 1.976823 35 H 8.020767 2.594916 4.540035 6.106414 5.794827 36 H 3.758284 6.093417 2.210764 3.374654 3.651015 37 H 2.421034 9.118032 7.680091 5.202409 5.082691 38 H 4.390402 10.814031 8.819986 7.142776 7.036663 39 H 6.744480 12.806705 10.474553 9.422759 9.307671 40 H 7.148227 11.600379 8.227361 9.033905 8.997079 41 H 4.957534 9.324410 5.952464 6.588792 6.587588 42 H 4.934999 6.228736 2.323988 3.301757 4.061691 43 H 3.925812 6.718713 3.884704 2.526783 3.470942 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011834 6.936729 6.036998 0.000000 10 N 15.566915 14.363833 13.537142 7.600280 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524447 12 C 1.319137 2.206125 1.346571 6.800285 14.323528 13 C 3.592200 2.428422 1.439835 4.682742 12.120115 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482751 3.303574 2.947890 4.632053 12.041639 16 C 4.460833 3.850182 3.559752 5.553116 12.877638 17 C 5.168095 4.472753 4.548737 6.587298 13.652061 18 C 5.874852 4.697144 5.042508 6.827100 13.622789 19 C 5.850633 4.224810 4.600172 6.120058 12.869204 20 C 5.188311 3.491718 3.579598 5.030905 12.095716 21 C 5.767553 4.600528 3.769623 2.379251 9.926793 22 C 6.743596 5.842392 4.855293 1.339705 8.896607 23 C 8.468276 7.977303 6.822891 2.304714 7.768964 24 C 8.874423 8.025371 7.009413 1.339942 6.856459 25 C 10.296614 9.332825 8.372389 2.436479 5.385724 26 C 11.293280 10.499696 9.459131 3.716078 4.829116 27 C 12.611866 11.721032 10.725860 4.856804 3.506407 28 C 13.018564 11.903400 11.024838 5.057464 2.591648 29 C 12.171314 10.893758 10.114239 4.212880 3.509397 30 C 10.802086 9.572589 8.763556 2.828318 4.830575 31 C 14.422435 13.254439 12.406671 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437892 33 H 2.149903 3.232512 2.133461 6.590626 14.018048 34 H 4.273094 4.208276 3.682804 5.762714 13.110034 35 H 6.717328 5.604426 6.058029 7.738747 14.268313 36 H 6.273221 4.753293 4.178664 2.555611 9.722327 37 H 9.186777 8.875800 7.669473 3.341785 7.708455 38 H 11.140507 10.560507 9.434479 4.075713 5.628157 39 H 13.410452 12.627187 11.584139 5.820761 3.487140 40 H 12.669040 11.238272 10.564767 4.851114 3.491907 41 H 10.206116 8.824223 8.120621 2.463805 5.650242 42 H 4.203646 2.493001 2.050390 4.788155 11.993893 43 H 3.979198 3.228329 2.077160 4.580778 11.845937 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175311 3.769195 2.560646 1.565627 0.000000 16 C 4.336270 3.964778 3.592623 2.567064 1.398178 17 C 4.834106 4.965836 4.735896 3.838490 2.399874 18 C 5.235230 5.726545 5.119212 4.367540 2.801926 19 C 5.061117 5.558017 4.437912 3.854396 2.415104 20 C 4.524971 4.648129 3.161146 2.586977 1.395405 21 C 5.669664 4.643138 2.498231 1.475729 2.421498 22 C 6.833609 5.524925 3.579629 2.567754 3.604817 23 C 8.826902 7.186673 5.644184 4.730535 5.829255 24 C 9.026537 7.612859 5.691742 4.790218 5.745880 25 C 10.389377 9.037852 7.010309 6.158537 7.019344 26 C 11.499017 10.007415 8.130682 7.293088 8.227583 27 C 12.764285 11.329802 9.365508 8.552041 9.422497 28 C 13.027500 11.768294 9.623064 8.834984 9.575094 29 C 12.065702 10.962962 8.703044 7.930817 8.565211 30 C 10.722703 9.592776 7.362319 6.557842 7.235482 31 C 14.400747 13.176121 10.995098 10.229278 10.928549 32 H 1.081618 3.130889 4.450751 5.275616 4.927758 33 H 3.147307 1.080318 2.848051 3.369255 4.163679 34 H 4.479269 3.732663 3.827617 2.795287 2.180166 35 H 6.035847 6.692011 6.195917 5.450902 3.885735 36 H 5.947992 5.250822 2.899895 2.193614 2.666095 37 H 9.653512 7.905135 6.556433 5.676224 6.790743 38 H 11.473049 9.843405 8.175151 7.340167 8.366413 39 H 13.633164 12.115743 10.247197 9.440243 10.354440 40 H 12.455245 11.502713 9.154346 8.424726 8.937772 41 H 10.015800 9.048014 6.724746 5.945211 6.499984 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538914 4.671886 4.971231 4.254828 2.987007 22 C 4.474714 5.641978 6.060792 5.459844 4.277185 23 C 6.408355 7.592668 8.189981 7.755528 6.643748 24 C 6.517554 7.594716 7.959681 7.358773 6.286140 25 C 7.820578 8.806828 9.050446 8.391005 7.397348 26 C 8.938035 9.958815 10.296382 9.707884 8.707698 27 C 10.162465 11.119370 11.365086 10.734018 9.790824 28 C 10.402665 11.258910 11.332989 10.608547 9.745571 29 C 9.466579 10.260257 10.219287 9.422574 8.599480 30 C 8.142525 8.994672 9.022577 8.242521 7.350123 31 C 11.761742 12.569312 12.581591 11.838752 11.028547 32 H 4.991601 5.228975 5.482442 5.380880 5.081680 33 H 4.291656 5.436352 6.344412 6.226952 5.233994 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843335 3.890896 2.681398 37 H 7.263536 8.452228 9.128722 8.766439 7.671520 38 H 8.980419 10.069257 10.546009 10.045925 9.003857 39 H 11.042376 12.022464 12.328909 11.741147 10.787875 40 H 9.885435 10.581978 10.399954 9.539199 8.805973 41 H 7.480672 8.266161 8.179982 7.324992 6.469247 42 H 4.063397 5.019999 5.105655 4.178575 2.922635 43 H 4.456360 5.692587 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470987 0.000000 26 C 6.025745 4.730218 3.019367 2.507699 1.400912 27 C 7.222876 5.986601 4.403821 3.776458 2.420808 28 C 7.415588 6.329920 5.216393 4.264840 2.794078 29 C 6.470038 5.545690 4.968259 3.756249 2.421082 30 C 5.104427 4.161586 3.792772 2.477750 1.401482 31 C 8.795078 7.743775 6.620882 5.694553 4.223811 32 H 6.596848 7.812234 9.863208 10.017690 11.360724 33 H 4.654357 5.288867 6.638605 7.237696 8.683245 34 H 3.870424 4.582635 6.218833 6.559042 7.926895 35 H 6.000509 7.045089 9.117837 8.853701 9.880112 36 H 1.085194 2.090698 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210320 4.846667 2.714176 2.746281 2.166532 39 H 8.159179 6.876609 5.058826 4.653253 3.404733 40 H 6.950261 6.187127 5.913885 4.624603 3.405423 41 H 4.471475 3.770234 4.065597 2.666618 2.148207 42 H 2.699241 3.903705 6.116558 5.923471 7.116796 43 H 2.778302 3.507895 5.245307 5.415568 6.729268 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502056 13.750770 13.965155 12.959511 11.630996 33 H 9.539247 10.890049 11.444723 10.749477 9.379870 34 H 8.928872 10.209109 10.590499 9.768202 8.424148 35 H 11.120441 12.141296 12.055447 10.926483 9.786674 36 H 6.254573 7.324996 7.311832 6.218235 4.919957 37 H 2.887106 4.220481 5.268559 5.306244 4.316681 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323013 9.471843 9.578288 8.555806 7.269454 43 H 7.741939 8.991008 9.345497 8.531627 7.206625 31 32 33 34 35 31 C 0.000000 32 H 15.324311 0.000000 33 H 12.863410 4.163150 0.000000 34 H 11.976603 5.207890 3.833237 0.000000 35 H 13.259112 6.136637 7.331229 4.263732 0.000000 36 H 8.628509 6.780574 5.431961 4.510082 5.818980 37 H 6.600415 10.705369 7.251581 6.964295 10.039968 38 H 4.577450 12.506218 9.271515 8.840930 11.399266 39 H 2.671262 14.638931 11.610195 11.020519 13.105525 40 H 2.674189 13.298582 11.376386 10.287851 11.048685 41 H 4.595639 10.878330 8.946759 7.876849 8.932148 42 H 10.900771 4.582655 3.831870 4.532573 6.144573 43 H 10.719478 5.131384 2.764343 4.509978 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611541 2.214939 0.000000 39 H 8.327163 4.663532 2.452276 0.000000 40 H 6.540504 6.331602 4.959713 4.304058 0.000000 41 H 4.107969 4.799476 4.300900 4.958592 2.480097 42 H 2.674045 7.092492 8.497886 10.406842 8.890710 43 H 3.320305 6.076507 7.705971 9.815290 9.060293 41 42 43 41 H 0.000000 42 H 6.525458 0.000000 43 H 6.688682 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169514 0.0584899 0.0554065 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4942521277 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000055 -0.000032 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2299 2122. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1710 222. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000821 0.000000118 0.000000265 2 9 -0.000001187 -0.000001351 0.000000573 3 9 -0.000001271 -0.000000026 -0.000000502 4 8 0.000000123 -0.000000053 0.000000016 5 1 0.000000087 -0.000000305 0.000000291 6 7 -0.000000709 0.000000264 -0.000000511 7 7 -0.000001228 0.000000314 -0.000000720 8 7 -0.000000572 0.000000319 -0.000000553 9 7 0.000000391 0.000000094 0.000000040 10 7 0.000001601 0.000000327 0.000000344 11 6 -0.000001205 0.000000322 -0.000000648 12 6 -0.000000540 0.000000387 -0.000000429 13 6 -0.000000489 0.000000448 -0.000000466 14 6 -0.000000364 0.000000080 -0.000000139 15 6 -0.000000735 -0.000000410 0.000000039 16 6 -0.000000800 -0.000000655 0.000000210 17 6 -0.000001192 -0.000001003 0.000000354 18 6 -0.000001599 -0.000001105 0.000000161 19 6 -0.000001620 -0.000000620 -0.000000059 20 6 -0.000001178 -0.000000328 -0.000000152 21 6 -0.000000179 0.000000029 -0.000000129 22 6 0.000000326 0.000000143 0.000000047 23 6 0.000001184 0.000000162 0.000000306 24 6 0.000000805 0.000000168 0.000000241 25 6 0.000001052 0.000000200 0.000000227 26 6 0.000001550 0.000000268 0.000000340 27 6 0.000001696 0.000000351 0.000000420 28 6 0.000001333 0.000000253 0.000000258 29 6 0.000000784 0.000000190 0.000000188 30 6 0.000000674 0.000000126 0.000000101 31 6 0.000001457 0.000000304 0.000000330 32 1 -0.000001555 0.000000215 -0.000000777 33 1 -0.000000047 0.000000399 -0.000000314 34 1 -0.000000476 -0.000000711 0.000000374 35 1 -0.000001925 -0.000001310 0.000000295 36 1 -0.000000466 0.000000094 -0.000000245 37 1 0.000001584 0.000000162 0.000000474 38 1 0.000001839 0.000000266 0.000000455 39 1 0.000002081 0.000000332 0.000000529 40 1 0.000000528 0.000000181 0.000000054 41 1 0.000000270 0.000000133 -0.000000009 42 1 -0.000000726 0.000000543 -0.000000699 43 1 -0.000000126 0.000000683 -0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000023 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 37 DE= 1.14D-11 DEPred=-6.03D-12 R=-1.89D+00 Trust test=-1.89D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00272 0.00443 0.00495 0.00689 Eigenvalues --- 0.01188 0.01503 0.01540 0.01697 0.01797 Eigenvalues --- 0.01824 0.01850 0.01932 0.02036 0.02072 Eigenvalues --- 0.02075 0.02088 0.02138 0.02143 0.02175 Eigenvalues --- 0.02180 0.02187 0.02210 0.02216 0.02237 Eigenvalues --- 0.02307 0.02384 0.02454 0.02484 0.02527 Eigenvalues --- 0.02561 0.03064 0.04419 0.04741 0.05028 Eigenvalues --- 0.05523 0.06284 0.06552 0.07132 0.07382 Eigenvalues --- 0.07773 0.08372 0.09417 0.12082 0.12729 Eigenvalues --- 0.15251 0.15730 0.15836 0.15923 0.15942 Eigenvalues --- 0.15989 0.16002 0.16005 0.16040 0.16113 Eigenvalues --- 0.16265 0.16516 0.18907 0.21008 0.22026 Eigenvalues --- 0.22528 0.22956 0.23041 0.23585 0.23714 Eigenvalues --- 0.23950 0.24239 0.24441 0.24797 0.24970 Eigenvalues --- 0.25069 0.25147 0.25468 0.25863 0.26309 Eigenvalues --- 0.27428 0.28640 0.32132 0.33282 0.34335 Eigenvalues --- 0.34414 0.34803 0.34959 0.35219 0.35327 Eigenvalues --- 0.35367 0.35390 0.35449 0.35547 0.35767 Eigenvalues --- 0.35840 0.35954 0.36533 0.37009 0.40120 Eigenvalues --- 0.40375 0.40795 0.41233 0.41850 0.42477 Eigenvalues --- 0.43259 0.44272 0.44744 0.45524 0.46026 Eigenvalues --- 0.46398 0.46587 0.46776 0.47264 0.48807 Eigenvalues --- 0.49211 0.50834 0.51681 0.52326 0.52430 Eigenvalues --- 0.53564 0.54407 0.55221 0.56659 0.57325 Eigenvalues --- 0.60182 0.66200 1.26997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.14010031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.09029466D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53168 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 -0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 -0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 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2.04289 A45 2.01050 -0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 -0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 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0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 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=-1.271987D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196430 5.350189 7.723156 2 9 0 -0.349423 7.412054 1.489247 3 9 0 2.971403 10.154758 4.811138 4 8 0 2.745296 5.923765 5.047992 5 1 0 1.798607 5.737175 4.995722 6 7 0 5.143335 6.097594 1.608042 7 7 0 4.904033 8.155706 2.515019 8 7 0 4.750545 7.200098 3.456655 9 7 0 1.891732 7.720060 8.748353 10 7 0 -0.117088 9.163160 15.934895 11 6 0 5.137818 7.444155 1.428367 12 6 0 4.891381 5.983083 2.897821 13 6 0 4.430248 7.545449 4.817267 14 6 0 2.935052 7.315249 5.140263 15 6 0 2.024674 8.095445 4.133439 16 6 0 1.202130 7.392428 3.247952 17 6 0 0.435226 8.101061 2.335379 18 6 0 0.406715 9.497964 2.326250 19 6 0 1.253136 10.175428 3.178909 20 6 0 2.059726 9.487348 4.041062 21 6 0 2.584415 7.837528 6.475200 22 6 0 2.216592 7.116237 7.597409 23 6 0 1.753626 5.498229 9.345096 24 6 0 1.639250 6.840778 9.727413 25 6 0 1.264653 7.316666 11.067939 26 6 0 1.062276 6.429263 12.132887 27 6 0 0.706666 6.900056 13.386429 28 6 0 0.548785 8.276646 13.592387 29 6 0 0.751055 9.173220 12.534587 30 6 0 1.105958 8.692029 11.285525 31 6 0 0.181541 8.766084 14.884564 32 1 0 5.317208 7.915486 0.471516 33 1 0 4.802869 5.067291 3.464016 34 1 0 1.185816 6.309782 3.205622 35 1 0 -0.324332 9.998874 1.692523 36 1 0 2.602142 8.914921 6.603878 37 1 0 1.589006 4.616062 9.948803 38 1 0 1.185153 5.360345 11.995488 39 1 0 0.551975 6.208743 14.207493 40 1 0 0.628531 10.238480 12.697434 41 1 0 1.264128 9.377130 10.460254 42 1 0 4.686262 8.593306 4.959631 43 1 0 5.020455 6.926669 5.497973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042321 0.000000 3 F 5.671359 5.439234 0.000000 4 O 2.790475 4.945397 4.243645 0.000000 5 H 2.783329 4.440115 4.574337 0.966317 0.000000 6 N 6.829164 5.649098 5.606932 4.196911 4.774252 7 N 6.505900 5.404075 3.606027 4.007201 4.652617 8 N 5.305535 5.470402 3.705400 2.860490 3.636318 9 N 2.600030 7.603438 4.753431 4.200943 4.245320 10 N 9.344719 14.553250 11.587063 11.713735 11.622081 11 C 7.256778 5.487673 4.846015 4.597546 5.175919 12 C 5.563019 5.611779 4.974934 3.038492 3.745252 13 C 4.272388 5.825699 2.989442 2.349927 3.198005 14 C 3.328417 4.911931 2.858751 1.407391 1.950055 15 C 4.522389 3.618717 2.365658 2.464122 2.521126 16 C 5.018648 2.345366 3.633778 2.788992 2.479989 17 C 6.300578 1.344003 4.096247 4.175561 3.811062 18 C 7.038020 2.371358 3.630932 5.064755 4.817363 19 C 6.694992 3.613777 2.370029 4.878181 4.826638 20 C 5.540089 4.077083 1.367336 3.766037 3.878576 21 C 2.809766 5.800703 2.878961 2.392759 2.686602 22 C 1.770634 6.631861 4.191140 2.863747 2.974104 23 C 1.687803 8.354633 6.612338 4.430529 4.356164 24 C 2.559170 8.494030 6.076748 4.895021 4.861299 25 C 3.990339 9.714199 7.079218 6.353915 6.296960 26 C 4.679362 10.781736 8.433984 7.299577 7.208349 27 C 6.057569 11.954932 9.447632 8.639369 8.540995 28 C 6.762155 12.167181 9.300899 9.130575 9.050614 29 C 6.313045 11.238874 8.095989 8.401492 8.350943 30 C 5.004747 9.986167 6.894719 7.018371 6.983734 31 C 8.186200 13.474043 10.544461 10.555083 10.467969 32 H 8.300982 5.779267 5.417515 5.614785 6.131397 33 H 5.001383 5.995310 5.572371 2.734251 3.438089 34 H 4.727608 2.553019 4.533193 2.444445 1.976828 35 H 8.020789 2.594916 4.540035 6.106415 5.794831 36 H 3.758284 6.093422 2.210762 3.374653 3.651013 37 H 2.421035 9.118068 7.680090 5.202407 5.082699 38 H 4.390399 10.814136 8.819976 7.142772 7.036693 39 H 6.744477 12.806805 10.474548 9.422756 9.307696 40 H 7.148226 11.600367 8.227376 9.033904 8.997065 41 H 4.957534 9.324378 5.952479 6.588791 6.587567 42 H 4.934991 6.228728 2.323990 3.301758 4.061691 43 H 3.925793 6.718711 3.884703 2.526786 3.470945 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011826 6.936729 6.036990 0.000000 10 N 15.566903 14.363833 13.537132 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012203 15.524444 12 C 1.319137 2.206125 1.346571 6.800273 14.323511 13 C 3.592200 2.428422 1.439834 4.682734 12.120104 14 C 4.340021 3.387501 2.478672 3.777659 11.369011 15 C 4.482754 3.303577 2.947890 4.632064 12.041658 16 C 4.460829 3.850178 3.559747 5.553135 12.877669 17 C 5.168093 4.472750 4.548733 6.587322 13.652104 18 C 5.874854 4.697144 5.042507 6.827125 13.622837 19 C 5.850641 4.224816 4.600174 6.120077 12.869241 20 C 5.188320 3.491728 3.579603 5.030916 12.095738 21 C 5.767553 4.600532 3.769622 2.379251 9.926795 22 C 6.743587 5.842390 4.855286 1.339705 8.896608 23 C 8.468256 7.977292 6.822875 2.304714 7.768960 24 C 8.874408 8.025365 7.009400 1.339941 6.856458 25 C 10.296599 9.332819 8.372376 2.436479 5.385723 26 C 11.293246 10.499671 9.459098 3.716076 4.829115 27 C 12.611835 11.721012 10.725829 4.856803 3.506407 28 C 13.018551 11.903398 11.024827 5.057465 2.591648 29 C 12.171318 10.893774 10.114247 4.212883 3.509397 30 C 10.802091 9.572606 8.763566 2.828322 4.830575 31 C 14.422422 13.254438 12.406661 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437894 33 H 2.149903 3.232512 2.133461 6.590608 14.018022 34 H 4.273084 4.208266 3.682794 5.762731 13.110061 35 H 6.717329 5.604424 6.058027 7.738777 14.268375 36 H 6.273225 4.753301 4.178668 2.555612 9.722331 37 H 9.186756 8.875789 7.669456 3.341785 7.708448 38 H 11.140456 10.560464 9.434426 4.075708 5.628158 39 H 13.410410 12.627155 11.584097 5.820759 3.487139 40 H 12.669057 11.238302 10.564789 4.851119 3.491907 41 H 10.206138 8.824259 8.120651 2.463812 5.650242 42 H 4.203646 2.493000 2.050390 4.788149 11.993887 43 H 3.979199 3.228328 2.077160 4.580759 11.845910 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517520 0.000000 14 C 4.318213 3.260436 1.546910 0.000000 15 C 4.175315 3.769196 2.560645 1.565627 0.000000 16 C 4.336266 3.964772 3.592619 2.567064 1.398178 17 C 4.834104 4.965832 4.735892 3.838490 2.399874 18 C 5.235233 5.726545 5.119209 4.367540 2.801926 19 C 5.061126 5.558020 4.437910 3.854396 2.415104 20 C 4.524982 4.648134 3.161146 2.586977 1.395405 21 C 5.669667 4.643135 2.498229 1.475729 2.421502 22 C 6.833606 5.524913 3.579621 2.567753 3.604826 23 C 8.826889 7.186650 5.644169 4.730533 5.829268 24 C 9.026528 7.612840 5.691728 4.790216 5.745893 25 C 10.389370 9.037833 7.010295 6.158537 7.019360 26 C 11.498991 10.007376 8.130646 7.293083 8.227608 27 C 12.764263 11.329766 9.365476 8.552038 9.422523 28 C 13.027495 11.768276 9.623052 8.834984 9.575112 29 C 12.065715 10.962962 8.703053 7.930821 8.565220 30 C 10.722716 9.592778 7.362331 6.557846 7.235488 31 C 14.400743 13.176104 10.995087 10.229279 10.928567 32 H 1.081618 3.130889 4.450750 5.275619 4.927763 33 H 3.147307 1.080318 2.848052 3.369252 4.163677 34 H 4.479259 3.732652 3.827612 2.795286 2.180165 35 H 6.035847 6.692009 6.195914 5.450902 3.885736 36 H 5.948000 5.250823 2.899897 2.193614 2.666097 37 H 9.653497 7.905111 6.556419 5.676223 6.790756 38 H 11.473006 9.843347 8.175095 7.340157 8.366444 39 H 13.633131 12.115695 10.247153 9.440237 10.354470 40 H 12.455271 11.502726 9.154371 8.424734 8.937775 41 H 10.015829 9.048034 6.724780 5.945220 6.499979 42 H 3.740892 3.332627 1.088033 2.175499 2.830991 43 H 4.104053 2.769080 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538920 4.671893 4.971239 4.254834 2.987010 22 C 4.474728 5.641995 6.060809 5.459857 4.277193 23 C 6.408377 7.592697 8.190009 7.755548 6.643759 24 C 6.517577 7.594746 7.959711 7.358796 6.286153 25 C 7.820604 8.806863 9.050483 8.391033 7.397364 26 C 8.938083 9.958879 10.296447 9.707930 8.707722 27 C 10.162512 11.119434 11.365152 10.734065 9.790850 28 C 10.402694 11.258950 11.333034 10.608581 9.745591 29 C 9.466588 10.260269 10.219304 9.422591 8.599492 30 C 8.142530 8.994678 9.022587 8.242533 7.350132 31 C 11.761772 12.569354 12.581638 11.838789 11.028569 32 H 4.991599 5.228974 5.482447 5.380892 5.081693 33 H 4.291651 5.436348 6.344411 6.226953 5.233996 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142869 1.089472 2.174608 3.385414 36 H 3.942113 4.855716 4.843340 3.890900 2.681401 37 H 7.263559 8.452257 9.128751 8.766460 7.671532 38 H 8.980481 10.069341 10.546091 10.045980 9.003884 39 H 11.042435 12.022546 12.328991 11.741205 10.787905 40 H 9.885431 10.581971 10.399953 9.539204 8.805980 41 H 7.480654 8.266137 8.179962 7.324983 6.469246 42 H 4.063390 5.019991 5.105647 4.178569 2.922632 43 H 4.456359 5.692585 6.161006 5.488641 4.176791 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794579 2.426251 0.000000 24 C 3.530402 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025740 4.730216 3.019366 2.507698 1.400912 27 C 7.222873 5.986599 4.403819 3.776457 2.420808 28 C 7.415589 6.329920 5.216390 4.264839 2.794077 29 C 6.470043 5.545692 4.968256 3.756249 2.421081 30 C 5.104433 4.161589 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620879 5.694552 4.223810 32 H 6.596852 7.812232 9.863197 10.017685 11.360721 33 H 4.654350 5.288851 6.638575 7.237671 8.683219 34 H 3.870430 4.582648 6.218855 6.559063 7.926919 35 H 6.000518 7.045109 9.117871 8.853738 9.880158 36 H 1.085194 2.090697 4.461842 3.871137 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941247 38 H 6.210310 4.846661 2.714176 2.746279 2.166531 39 H 8.159174 6.876606 5.058825 4.653252 3.404733 40 H 6.950270 6.187131 5.913881 4.624603 3.405423 41 H 4.471486 3.770239 4.065594 2.666619 2.148207 42 H 2.699242 3.903700 6.116547 5.923460 7.116786 43 H 2.778296 3.507880 5.245280 5.415542 6.729240 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429734 2.452039 3.716600 32 H 12.502035 13.750752 13.965155 12.959527 11.631012 33 H 9.539199 10.890004 11.444696 10.749470 9.379865 34 H 8.928919 10.209155 10.590526 9.768207 8.424150 35 H 11.120521 12.141379 12.055503 10.926505 9.786687 36 H 6.254568 7.324993 7.311835 6.218244 4.919966 37 H 2.887104 4.220477 5.268552 5.306236 4.316674 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409747 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395345 3.874166 3.396033 2.146551 1.084183 42 H 8.322978 9.471811 9.578280 8.555823 7.269474 43 H 7.741879 8.990953 9.345470 8.531630 7.206632 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863384 4.163150 0.000000 34 H 11.976630 5.207881 3.833226 0.000000 35 H 13.259171 6.136639 7.331227 4.263733 0.000000 36 H 8.628513 6.780584 5.431959 4.510085 5.818987 37 H 6.600408 10.705356 7.251550 6.964318 10.040004 38 H 4.577451 12.506181 9.271448 8.840994 11.399368 39 H 2.671262 14.638904 11.610138 11.020578 13.105628 40 H 2.674189 13.298612 11.376392 10.287843 11.048684 41 H 4.595639 10.878362 8.946772 7.876829 8.932125 42 H 10.900764 4.582654 3.831871 4.532566 6.144564 43 H 10.719451 5.131383 2.764346 4.509976 7.244766 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611530 2.214944 0.000000 39 H 8.327158 4.663530 2.452277 0.000000 40 H 6.540518 6.331593 4.959713 4.304059 0.000000 41 H 4.107987 4.799469 4.300900 4.958593 2.480097 42 H 2.674049 7.092482 8.497828 10.406797 8.890746 43 H 3.320302 6.076482 7.705882 9.815217 9.060317 41 42 43 41 H 0.000000 42 H 6.525506 0.000000 43 H 6.688721 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169520 0.0584899 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4937521220 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000077 0.000044 -0.000026 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2488. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2488. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 895 532. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000880 0.000000155 0.000000295 2 9 -0.000001193 -0.000001362 0.000000536 3 9 -0.000001333 -0.000000116 -0.000000568 4 8 0.000000184 0.000000065 0.000000018 5 1 -0.000000001 -0.000000311 0.000000316 6 7 -0.000000827 0.000000321 -0.000000631 7 7 -0.000001057 0.000000281 -0.000000730 8 7 -0.000000776 0.000000339 -0.000000620 9 7 0.000000428 0.000000092 -0.000000031 10 7 0.000001622 0.000000318 0.000000302 11 6 -0.000001245 0.000000333 -0.000000685 12 6 -0.000000283 0.000000437 -0.000000283 13 6 -0.000000601 0.000000341 -0.000000408 14 6 -0.000000351 0.000000085 -0.000000215 15 6 -0.000000664 -0.000000526 0.000000154 16 6 -0.000000793 -0.000000610 0.000000177 17 6 -0.000001165 -0.000000948 0.000000385 18 6 -0.000001523 -0.000001076 0.000000191 19 6 -0.000001706 -0.000000752 -0.000000126 20 6 -0.000001094 -0.000000185 -0.000000049 21 6 -0.000000179 0.000000096 -0.000000370 22 6 0.000000213 0.000000078 0.000000186 23 6 0.000001176 0.000000189 0.000000217 24 6 0.000000841 0.000000111 0.000000449 25 6 0.000001023 0.000000266 0.000000168 26 6 0.000001556 0.000000291 0.000000282 27 6 0.000001659 0.000000341 0.000000429 28 6 0.000001371 0.000000194 0.000000182 29 6 0.000000817 0.000000222 0.000000200 30 6 0.000000706 0.000000008 0.000000031 31 6 0.000001382 0.000000368 0.000000526 32 1 -0.000001562 0.000000206 -0.000000793 33 1 -0.000000052 0.000000389 -0.000000304 34 1 -0.000000508 -0.000000725 0.000000375 35 1 -0.000001952 -0.000001322 0.000000328 36 1 -0.000000473 0.000000133 -0.000000223 37 1 0.000001560 0.000000140 0.000000453 38 1 0.000001807 0.000000258 0.000000477 39 1 0.000002064 0.000000330 0.000000550 40 1 0.000000535 0.000000202 0.000000075 41 1 0.000000292 0.000000146 -0.000000003 42 1 -0.000000707 0.000000547 -0.000000700 43 1 -0.000000069 0.000000650 -0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000044 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 38 DE= -5.91D-12 DEPred=-1.27D-11 R= 4.65D-01 Trust test= 4.65D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00269 0.00441 0.00502 0.00691 Eigenvalues --- 0.01179 0.01507 0.01544 0.01701 0.01799 Eigenvalues --- 0.01824 0.01860 0.01877 0.02035 0.02073 Eigenvalues --- 0.02075 0.02100 0.02138 0.02143 0.02177 Eigenvalues --- 0.02180 0.02189 0.02210 0.02216 0.02240 Eigenvalues --- 0.02311 0.02386 0.02459 0.02484 0.02525 Eigenvalues --- 0.02546 0.03098 0.04442 0.04754 0.05028 Eigenvalues --- 0.05521 0.06281 0.06555 0.07136 0.07394 Eigenvalues --- 0.07770 0.08375 0.09415 0.12157 0.12707 Eigenvalues --- 0.15237 0.15733 0.15827 0.15926 0.15944 Eigenvalues --- 0.15990 0.16003 0.16005 0.16043 0.16116 Eigenvalues --- 0.16261 0.16516 0.18922 0.20953 0.22028 Eigenvalues --- 0.22532 0.22964 0.23040 0.23578 0.23687 Eigenvalues --- 0.23937 0.24246 0.24454 0.24811 0.24960 Eigenvalues --- 0.25064 0.25162 0.25498 0.25864 0.26340 Eigenvalues --- 0.27475 0.28678 0.32136 0.33314 0.34327 Eigenvalues --- 0.34403 0.34791 0.34959 0.35218 0.35325 Eigenvalues --- 0.35364 0.35386 0.35448 0.35548 0.35768 Eigenvalues --- 0.35840 0.35959 0.36496 0.36964 0.40138 Eigenvalues --- 0.40435 0.40774 0.41249 0.41863 0.42480 Eigenvalues --- 0.43310 0.44311 0.44756 0.45534 0.46013 Eigenvalues --- 0.46372 0.46596 0.46757 0.47351 0.48817 Eigenvalues --- 0.49229 0.50888 0.51652 0.52337 0.52463 Eigenvalues --- 0.53558 0.54428 0.55144 0.56652 0.57356 Eigenvalues --- 0.60173 0.66289 1.27005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.99056297D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59620 0.40380 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 -0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 -0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 -0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 -0.00000 -0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 -0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 -0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53168 -0.00000 -0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 -0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 0.00000 -0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 -0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 -0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 0.00000 2.64037 R28 2.60646 -0.00000 -0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 -0.00000 0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 -0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 -0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 -0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 0.00000 -0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 -0.00000 0.00000 0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 -0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 -0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 -0.00000 -0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 0.00000 -0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 -0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 -0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 -0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 -0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 -0.00000 -0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 -0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 -0.00000 -0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 -0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 -0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 -0.00000 -0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 -0.00000 -0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 -0.00000 -0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 -0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 -0.00000 -0.00000 0.00000 -0.00000 2.04289 A45 2.01050 -0.00000 -0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 -0.00000 -0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94745 A50 2.09993 -0.00000 -0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 -0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 -0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 -0.00000 0.00000 2.12307 A56 2.08037 -0.00000 -0.00000 0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 -0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 -0.00000 0.00000 2.10781 A60 2.06981 -0.00000 -0.00000 0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 0.00000 -0.00000 0.00000 -0.00000 2.10022 A63 2.09331 -0.00000 -0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 -0.00000 -0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 -0.00000 -0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 -0.00000 0.00000 0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 -0.00000 -0.00000 0.00000 0.00000 2.07765 A72 2.09948 -0.00000 -0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 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0.00000 0.07757 D59 3.14013 -0.00000 -0.00000 -0.00000 -0.00000 3.14013 D60 -0.06254 -0.00000 -0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 -0.00000 -0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09826 D65 0.09523 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 0.00000 -0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 -0.00000 -0.00000 -0.00000 3.03262 D69 3.05303 -0.00000 -0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 -0.00000 -0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08472 D72 -3.11446 0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01429 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 -0.00000 0.00000 -0.00000 0.00586 D76 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12783 0.00000 -0.00000 0.00000 -0.00000 -3.12784 D78 0.00314 -0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 -3.08217 -0.00000 -0.00003 0.00000 -0.00003 -3.08220 D80 0.05960 -0.00000 -0.00003 0.00000 -0.00003 0.05957 D81 0.07060 -0.00000 -0.00003 0.00000 -0.00003 0.07057 D82 -3.07082 -0.00000 -0.00003 0.00000 -0.00003 -3.07085 D83 -3.13885 0.00000 -0.00000 -0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 -0.00000 -0.00000 -0.00000 0.00802 D85 0.00257 0.00000 -0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 -0.00000 0.00000 -0.00000 -3.13375 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D88 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D90 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D93 3.13548 0.00000 0.00000 -0.00000 0.00000 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 -0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 -0.00000 0.00000 -0.00204 D99 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00127 D100 -3.14104 0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14085 0.00000 -0.00000 0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.092594D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196444 5.350187 7.723159 2 9 0 -0.349436 7.412039 1.489269 3 9 0 2.971404 10.154755 4.811135 4 8 0 2.745313 5.923762 5.047993 5 1 0 1.798624 5.737168 4.995728 6 7 0 5.143335 6.097609 1.608030 7 7 0 4.904025 8.155717 2.515012 8 7 0 4.750549 7.200106 3.456647 9 7 0 1.891740 7.720058 8.748353 10 7 0 -0.117102 9.163170 15.934886 11 6 0 5.137807 7.444170 1.428357 12 6 0 4.891391 5.983093 2.897810 13 6 0 4.430257 7.545451 4.817262 14 6 0 2.935063 7.315246 5.140264 15 6 0 2.024677 8.095439 4.133445 16 6 0 1.202128 7.392418 3.247964 17 6 0 0.435217 8.101049 2.335396 18 6 0 0.406699 9.497952 2.326268 19 6 0 1.253124 10.175419 3.178922 20 6 0 2.059723 9.487342 4.041068 21 6 0 2.584428 7.837525 6.475201 22 6 0 2.216604 7.116234 7.597411 23 6 0 1.753634 5.498228 9.345097 24 6 0 1.639254 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062235 6.429263 12.132877 27 6 0 0.706622 6.900058 13.386417 28 6 0 0.548778 8.276651 13.592381 29 6 0 0.751087 9.173226 12.534590 30 6 0 1.105993 8.692032 11.285529 31 6 0 0.181530 8.766092 14.884557 32 1 0 5.317188 7.915503 0.471505 33 1 0 4.802889 5.067300 3.464004 34 1 0 1.185817 6.309773 3.205635 35 1 0 -0.324357 9.998859 1.692550 36 1 0 2.602154 8.914917 6.603878 37 1 0 1.589014 4.616060 9.948804 38 1 0 1.185082 5.360342 11.995473 39 1 0 0.551900 6.208744 14.207475 40 1 0 0.628590 10.238488 12.697441 41 1 0 1.264192 9.377134 10.460264 42 1 0 4.686270 8.593308 4.959628 43 1 0 5.020469 6.926671 5.497963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042310 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790476 4.945397 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829174 5.649103 5.606924 4.196914 4.774255 7 N 6.505905 5.404077 3.606016 4.007201 4.652617 8 N 5.305543 5.470406 3.705394 2.860492 3.636319 9 N 2.600030 7.603423 4.753431 4.200944 4.245318 10 N 9.344720 14.553223 11.587060 11.713736 11.622077 11 C 7.256784 5.487675 4.846004 4.597547 5.175919 12 C 5.563031 5.611785 4.974929 3.038497 3.745256 13 C 4.272394 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522384 3.618717 2.365658 2.464121 2.521124 16 C 5.018640 2.345366 3.633778 2.788992 2.479988 17 C 6.300568 1.344003 4.096247 4.175561 3.811060 18 C 7.038010 2.371358 3.630932 5.064755 4.817361 19 C 6.694984 3.613777 2.370029 4.878180 4.826636 20 C 5.540085 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800699 2.878961 2.392759 2.686601 22 C 1.770634 6.631851 4.191141 2.863748 2.974102 23 C 1.687803 8.354616 6.612338 4.430531 4.356160 24 C 2.559170 8.494012 6.076748 4.895023 4.861296 25 C 3.990339 9.714177 7.079217 6.353916 6.296956 26 C 4.679363 10.781699 8.433986 7.299579 7.208340 27 C 6.057570 11.954895 9.447632 8.639371 8.540987 28 C 6.762156 12.167155 9.300897 9.130576 9.050610 29 C 6.313046 11.238863 8.095984 8.401493 8.350944 30 C 5.004747 9.986158 6.894715 7.018372 6.983735 31 C 8.186201 13.474016 10.544459 10.555084 10.467966 32 H 8.300987 5.779268 5.417502 5.614786 6.131396 33 H 5.001398 5.995317 5.572369 2.734258 3.438096 34 H 4.727600 2.553019 4.533193 2.444446 1.976826 35 H 8.020776 2.594916 4.540035 6.106414 5.794829 36 H 3.758284 6.093418 2.210762 3.374654 3.651013 37 H 2.421034 9.118049 7.680090 5.202408 5.082695 38 H 4.390400 10.814089 8.819980 7.142775 7.036680 39 H 6.744478 12.806759 10.474550 9.422758 9.307684 40 H 7.148226 11.600365 8.227370 9.033905 8.997069 41 H 4.957533 9.324384 5.952472 6.588792 6.587574 42 H 4.934995 6.228733 2.323989 3.301758 4.061691 43 H 3.925802 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936729 6.036994 0.000000 10 N 15.566910 14.363833 13.537138 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800280 14.323521 13 C 3.592200 2.428422 1.439835 4.682738 12.120110 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482753 3.303574 2.947890 4.632057 12.041647 16 C 4.460832 3.850179 3.559750 5.553125 12.877652 17 C 5.168096 4.472750 4.548736 6.587309 13.652080 18 C 5.874856 4.697144 5.042509 6.827110 13.622809 19 C 5.850639 4.224813 4.600174 6.120065 12.869219 20 C 5.188316 3.491722 3.579601 5.030909 12.095725 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743592 5.842391 4.855290 1.339705 8.896608 23 C 8.468267 7.977297 6.822883 2.304714 7.768962 24 C 8.874416 8.025368 7.009407 1.339942 6.856458 25 C 10.296607 9.332822 8.372383 2.436479 5.385724 26 C 11.293262 10.499682 9.459113 3.716077 4.829116 27 C 12.611850 11.721021 10.725843 4.856804 3.506407 28 C 13.018558 11.903399 11.024833 5.057465 2.591648 29 C 12.171318 10.893767 10.114245 4.212882 3.509397 30 C 10.802091 9.572599 8.763563 2.828320 4.830575 31 C 14.422430 13.254439 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590619 14.018037 34 H 4.273091 4.208270 3.682800 5.762722 13.110047 35 H 6.717332 5.604426 6.058030 7.738758 14.268338 36 H 6.273224 4.753296 4.178666 2.555611 9.722329 37 H 9.186767 8.875794 7.669465 3.341785 7.708451 38 H 11.140480 10.560483 9.434449 4.075710 5.628158 39 H 13.410430 12.627168 11.584116 5.820760 3.487140 40 H 12.669051 11.238289 10.564781 4.851117 3.491907 41 H 10.206130 8.824243 8.120640 2.463809 5.650243 42 H 4.203646 2.493001 2.050390 4.788152 11.993890 43 H 3.979198 3.228329 2.077160 4.580770 11.845925 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175312 3.769197 2.560646 1.565626 0.000000 16 C 4.336267 3.964778 3.592621 2.567064 1.398178 17 C 4.834105 4.965837 4.735894 3.838490 2.399875 18 C 5.235232 5.726548 5.119212 4.367540 2.801926 19 C 5.061122 5.558021 4.437912 3.854396 2.415104 20 C 4.524976 4.648133 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498230 1.475729 2.421499 22 C 6.833607 5.524920 3.579625 2.567754 3.604820 23 C 8.826896 7.186663 5.644177 4.730534 5.829261 24 C 9.026532 7.612851 5.691735 4.790217 5.745886 25 C 10.389373 9.037844 7.010302 6.158537 7.019351 26 C 11.499003 10.007395 8.130662 7.293085 8.227596 27 C 12.764273 11.329784 9.365491 8.552039 9.422510 28 C 13.027498 11.768286 9.623059 8.834984 9.575102 29 C 12.065710 10.962965 8.703051 7.930819 8.565213 30 C 10.722711 9.592780 7.362327 6.557844 7.235482 31 C 14.400745 13.176114 10.995093 10.229279 10.928557 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369255 4.163681 34 H 4.479263 3.732660 3.827615 2.795287 2.180165 35 H 6.035849 6.692014 6.195917 5.450901 3.885735 36 H 5.947996 5.250823 2.899896 2.193614 2.666095 37 H 9.653504 7.905124 6.556426 5.676223 6.790749 38 H 11.473025 9.843374 8.175119 7.340162 8.366429 39 H 13.633146 12.115718 10.247172 9.440240 10.354456 40 H 12.455260 11.502723 9.154362 8.424731 8.937771 41 H 10.015817 9.048027 6.724768 5.945216 6.499978 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769078 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671888 4.971234 4.254829 2.987007 22 C 4.474721 5.641985 6.060798 5.459848 4.277188 23 C 6.408366 7.592681 8.189993 7.755536 6.643752 24 C 6.517565 7.594729 7.959694 7.358782 6.286146 25 C 7.820590 8.806843 9.050462 8.391016 7.397355 26 C 8.938060 9.958848 10.296414 9.707906 8.707709 27 C 10.162489 11.119403 11.365118 10.734040 9.790836 28 C 10.402678 11.258928 11.333008 10.608561 9.745579 29 C 9.466580 10.260258 10.219289 9.422577 8.599483 30 C 8.142524 8.994670 9.022576 8.242522 7.350125 31 C 11.761756 12.569331 12.581611 11.838767 11.028557 32 H 4.991598 5.228973 5.482444 5.380886 5.081685 33 H 4.291657 5.436354 6.344416 6.226956 5.233997 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843336 3.890896 2.681398 37 H 7.263546 8.452241 9.128734 8.766447 7.671525 38 H 8.980453 10.069303 10.546052 10.045953 9.003870 39 H 11.042407 12.022507 12.328951 11.741175 10.787889 40 H 9.885428 10.581967 10.399945 9.539195 8.805973 41 H 7.480657 8.266140 8.179962 7.324980 6.469242 42 H 4.063394 5.019997 5.105653 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730217 3.019367 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470041 5.545691 4.968257 3.756249 2.421082 30 C 5.104431 4.161588 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863203 10.017687 11.360722 33 H 4.654355 5.288861 6.638592 7.237685 8.683234 34 H 3.870427 4.582641 6.218844 6.559052 7.926906 35 H 6.000512 7.045096 9.117851 8.853716 9.880131 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210314 4.846663 2.714177 2.746280 2.166531 39 H 8.159176 6.876607 5.058825 4.653252 3.404733 40 H 6.950266 6.187129 5.913882 4.624603 3.405423 41 H 4.471482 3.770237 4.065595 2.666618 2.148207 42 H 2.699242 3.903702 6.116552 5.923466 7.116791 43 H 2.778300 3.507888 5.245294 5.415556 6.729255 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502044 13.750760 13.965155 12.959520 11.631005 33 H 9.539223 10.890027 11.444711 10.749477 9.379871 34 H 8.928897 10.209133 10.590511 9.768201 8.424146 35 H 11.120480 12.141335 12.055470 10.926485 9.786672 36 H 6.254570 7.324994 7.311834 6.218240 4.919962 37 H 2.887105 4.220480 5.268555 5.306239 4.316677 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322993 9.471825 9.578284 8.555817 7.269467 43 H 7.741907 8.990979 9.345485 8.531633 7.206633 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863399 4.163150 0.000000 34 H 11.976615 5.207884 3.833236 0.000000 35 H 13.259136 6.136639 7.331233 4.263732 0.000000 36 H 8.628511 6.780578 5.431961 4.510083 5.818981 37 H 6.600412 10.705363 7.251567 6.964306 10.039982 38 H 4.577451 12.506197 9.271480 8.840965 11.399319 39 H 2.671262 14.638916 11.610166 11.020551 13.105577 40 H 2.674189 13.298598 11.376393 10.287842 11.048672 41 H 4.595639 10.878347 8.946770 7.876833 8.932124 42 H 10.900768 4.582655 3.831870 4.532571 6.144571 43 H 10.719466 5.131384 2.764342 4.509976 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611535 2.214942 0.000000 39 H 8.327160 4.663532 2.452276 0.000000 40 H 6.540512 6.331597 4.959713 4.304058 0.000000 41 H 4.107980 4.799472 4.300900 4.958593 2.480097 42 H 2.674047 7.092487 8.497852 10.406816 8.890733 43 H 3.320305 6.076495 7.705921 9.815250 9.060311 41 42 43 41 H 0.000000 42 H 6.525488 0.000000 43 H 6.688709 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940413660 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000031 -0.000018 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1696 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2162 1831. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000846 0.000000090 0.000000248 2 9 -0.000001181 -0.000001341 0.000000600 3 9 -0.000001230 0.000000012 -0.000000466 4 8 0.000000091 -0.000000026 0.000000047 5 1 0.000000086 -0.000000328 0.000000292 6 7 -0.000000737 0.000000304 -0.000000525 7 7 -0.000001184 0.000000306 -0.000000684 8 7 -0.000000651 0.000000389 -0.000000530 9 7 0.000000378 0.000000130 0.000000060 10 7 0.000001599 0.000000321 0.000000331 11 6 -0.000001212 0.000000261 -0.000000669 12 6 -0.000000480 0.000000378 -0.000000452 13 6 -0.000000460 0.000000439 -0.000000517 14 6 -0.000000312 0.000000030 -0.000000170 15 6 -0.000000783 -0.000000362 -0.000000031 16 6 -0.000000779 -0.000000691 0.000000235 17 6 -0.000001193 -0.000000994 0.000000343 18 6 -0.000001601 -0.000001032 0.000000197 19 6 -0.000001639 -0.000000716 -0.000000106 20 6 -0.000001227 -0.000000340 -0.000000180 21 6 -0.000000168 0.000000081 -0.000000122 22 6 0.000000295 0.000000086 0.000000053 23 6 0.000001175 0.000000146 0.000000326 24 6 0.000000866 0.000000153 0.000000195 25 6 0.000001031 0.000000197 0.000000234 26 6 0.000001539 0.000000260 0.000000382 27 6 0.000001689 0.000000266 0.000000401 28 6 0.000001327 0.000000255 0.000000275 29 6 0.000000816 0.000000219 0.000000127 30 6 0.000000669 0.000000171 0.000000112 31 6 0.000001454 0.000000322 0.000000374 32 1 -0.000001564 0.000000216 -0.000000755 33 1 -0.000000042 0.000000390 -0.000000318 34 1 -0.000000467 -0.000000702 0.000000365 35 1 -0.000001895 -0.000001320 0.000000304 36 1 -0.000000465 0.000000105 -0.000000246 37 1 0.000001574 0.000000169 0.000000460 38 1 0.000001821 0.000000274 0.000000473 39 1 0.000002075 0.000000335 0.000000528 40 1 0.000000532 0.000000196 0.000000060 41 1 0.000000278 0.000000129 0.000000008 42 1 -0.000000745 0.000000533 -0.000000686 43 1 -0.000000123 0.000000687 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000008 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 39 DE= -2.73D-11 DEPred=-7.09D-12 R= 3.85D+00 Trust test= 3.85D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00270 0.00446 0.00496 0.00678 Eigenvalues --- 0.01183 0.01506 0.01542 0.01697 0.01798 Eigenvalues --- 0.01827 0.01859 0.01919 0.02036 0.02073 Eigenvalues --- 0.02075 0.02093 0.02138 0.02143 0.02176 Eigenvalues --- 0.02180 0.02188 0.02210 0.02216 0.02241 Eigenvalues --- 0.02308 0.02386 0.02457 0.02484 0.02527 Eigenvalues --- 0.02558 0.03089 0.04446 0.04747 0.05026 Eigenvalues --- 0.05526 0.06280 0.06561 0.07116 0.07388 Eigenvalues --- 0.07760 0.08374 0.09415 0.12110 0.12737 Eigenvalues --- 0.15259 0.15729 0.15836 0.15926 0.15944 Eigenvalues --- 0.15990 0.16003 0.16005 0.16042 0.16121 Eigenvalues --- 0.16264 0.16512 0.18906 0.21004 0.22026 Eigenvalues --- 0.22530 0.22960 0.23033 0.23598 0.23703 Eigenvalues --- 0.23939 0.24241 0.24464 0.24819 0.24970 Eigenvalues --- 0.25062 0.25159 0.25503 0.25866 0.26341 Eigenvalues --- 0.27450 0.28708 0.32112 0.33314 0.34337 Eigenvalues --- 0.34424 0.34800 0.34960 0.35220 0.35325 Eigenvalues --- 0.35366 0.35392 0.35448 0.35549 0.35767 Eigenvalues --- 0.35837 0.35959 0.36513 0.37067 0.40138 Eigenvalues --- 0.40445 0.40839 0.41242 0.41886 0.42479 Eigenvalues --- 0.43302 0.44342 0.44770 0.45539 0.45999 Eigenvalues --- 0.46370 0.46604 0.46774 0.47359 0.48784 Eigenvalues --- 0.49260 0.50861 0.51664 0.52338 0.52458 Eigenvalues --- 0.53552 0.54437 0.55232 0.56693 0.57281 Eigenvalues --- 0.60165 0.66336 1.27027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-8.05881419D-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= 7.24710823D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 -0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 0.00000 0.00000 0.00000 0.00000 2.53168 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 -0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 -0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 -0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 -0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 -0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00000 -0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 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0.00002 0.07059 D82 -3.07085 0.00000 0.00000 0.00002 0.00002 -3.07083 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00802 0.00000 0.00000 0.00000 0.00000 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00257 D86 -3.13375 0.00000 0.00000 0.00000 0.00000 -3.13375 D87 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 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=-8.057930D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196436 5.350188 7.723158 2 9 0 -0.349429 7.412050 1.489257 3 9 0 2.971405 10.154756 4.811137 4 8 0 2.745303 5.923763 5.047992 5 1 0 1.798613 5.737172 4.995726 6 7 0 5.143334 6.097601 1.608035 7 7 0 4.904029 8.155711 2.515016 8 7 0 4.750547 7.200100 3.456651 9 7 0 1.891736 7.720059 8.748353 10 7 0 -0.117095 9.163166 15.934891 11 6 0 5.137812 7.444163 1.428362 12 6 0 4.891385 5.983087 2.897814 13 6 0 4.430252 7.545448 4.817265 14 6 0 2.935057 7.315247 5.140263 15 6 0 2.024676 8.095442 4.133442 16 6 0 1.202129 7.392424 3.247957 17 6 0 0.435222 8.101057 2.335387 18 6 0 0.406708 9.497960 2.326259 19 6 0 1.253132 10.175424 3.178916 20 6 0 2.059726 9.487345 4.041066 21 6 0 2.584421 7.837526 6.475200 22 6 0 2.216597 7.116235 7.597410 23 6 0 1.753629 5.498228 9.345096 24 6 0 1.639252 6.840777 9.727413 25 6 0 1.264652 7.316666 11.067938 26 6 0 1.062261 6.429264 12.132883 27 6 0 0.706649 6.900057 13.386425 28 6 0 0.548781 8.276648 13.592384 29 6 0 0.751065 9.173223 12.534587 30 6 0 1.105970 8.692030 11.285525 31 6 0 0.181535 8.766089 14.884560 32 1 0 5.317198 7.915495 0.471511 33 1 0 4.802878 5.067294 3.464009 34 1 0 1.185816 6.309779 3.205628 35 1 0 -0.324343 9.998869 1.692537 36 1 0 2.602148 8.914919 6.603878 37 1 0 1.589008 4.616061 9.948803 38 1 0 1.185128 5.360344 11.995483 39 1 0 0.551947 6.208745 14.207487 40 1 0 0.628550 10.238484 12.697435 41 1 0 1.264150 9.377131 10.460256 42 1 0 4.686267 8.593305 4.959631 43 1 0 5.020461 6.926666 5.497967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042316 0.000000 3 F 5.671359 5.439233 0.000000 4 O 2.790476 4.945397 4.243645 0.000000 5 H 2.783327 4.440115 4.574337 0.966317 0.000000 6 N 6.829170 5.649100 5.606928 4.196913 4.774255 7 N 6.505902 5.404075 3.606021 4.007201 4.652618 8 N 5.305539 5.470403 3.705397 2.860491 3.636320 9 N 2.600030 7.603431 4.753431 4.200944 4.245318 10 N 9.344719 14.553237 11.587061 11.713736 11.622078 11 C 7.256782 5.487673 4.846008 4.597547 5.175920 12 C 5.563026 5.611782 4.974932 3.038495 3.745256 13 C 4.272391 5.825700 2.989441 2.349926 3.198005 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522387 3.618717 2.365658 2.464122 2.521125 16 C 5.018645 2.345366 3.633778 2.788992 2.479989 17 C 6.300574 1.344003 4.096247 4.175561 3.811061 18 C 7.038015 2.371358 3.630932 5.064755 4.817362 19 C 6.694988 3.613777 2.370029 4.878180 4.826637 20 C 5.540087 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800701 2.878961 2.392759 2.686601 22 C 1.770634 6.631857 4.191140 2.863748 2.974103 23 C 1.687803 8.354626 6.612338 4.430531 4.356162 24 C 2.559170 8.494022 6.076748 4.895023 4.861297 25 C 3.990339 9.714189 7.079217 6.353916 6.296958 26 C 4.679363 10.781721 8.433985 7.299579 7.208344 27 C 6.057570 11.954917 9.447632 8.639370 8.540991 28 C 6.762156 12.167169 9.300897 9.130576 9.050611 29 C 6.313045 11.238867 8.095986 8.401492 8.350942 30 C 5.004747 9.986161 6.894717 7.018372 6.983733 31 C 8.186201 13.474030 10.544460 10.555084 10.467967 32 H 8.300984 5.779266 5.417507 5.614786 6.131398 33 H 5.001392 5.995313 5.572370 2.734256 3.438095 34 H 4.727605 2.553019 4.533193 2.444445 1.976828 35 H 8.020782 2.594916 4.540035 6.106414 5.794830 36 H 3.758284 6.093420 2.210762 3.374653 3.651012 37 H 2.421034 9.118060 7.680090 5.202408 5.082697 38 H 4.390400 10.814118 8.819977 7.142774 7.036688 39 H 6.744478 12.806787 10.474549 9.422758 9.307691 40 H 7.148226 11.600363 8.227373 9.033904 8.997065 41 H 4.957533 9.324377 5.952476 6.588791 6.587568 42 H 4.934992 6.228731 2.323990 3.301758 4.061692 43 H 3.925797 6.718711 3.884704 2.526785 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011829 6.936728 6.036992 0.000000 10 N 15.566907 14.363833 13.537135 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012203 15.524445 12 C 1.319137 2.206125 1.346571 6.800278 14.323517 13 C 3.592200 2.428422 1.439835 4.682736 12.120107 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482754 3.303575 2.947890 4.632061 12.041653 16 C 4.460830 3.850178 3.559749 5.553131 12.877661 17 C 5.168094 4.472749 4.548734 6.587316 13.652093 18 C 5.874855 4.697143 5.042508 6.827117 13.622823 19 C 5.850640 4.224814 4.600174 6.120071 12.869230 20 C 5.188318 3.491724 3.579602 5.030912 12.095731 21 C 5.767553 4.600530 3.769622 2.379251 9.926795 22 C 6.743591 5.842390 4.855288 1.339705 8.896608 23 C 8.468262 7.977295 6.822879 2.304714 7.768962 24 C 8.874413 8.025366 7.009403 1.339942 6.856458 25 C 10.296604 9.332820 8.372380 2.436479 5.385724 26 C 11.293254 10.499675 9.459105 3.716077 4.829116 27 C 12.611842 11.721015 10.725836 4.856803 3.506407 28 C 13.018555 11.903398 11.024830 5.057465 2.591648 29 C 12.171319 10.893771 10.114247 4.212882 3.509397 30 C 10.802092 9.572603 8.763565 2.828321 4.830575 31 C 14.422427 13.254438 12.406664 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590615 14.018031 34 H 4.273087 4.208268 3.682797 5.762727 13.110055 35 H 6.717330 5.604424 6.058029 7.738767 14.268356 36 H 6.273225 4.753298 4.178667 2.555612 9.722330 37 H 9.186762 8.875792 7.669461 3.341785 7.708450 38 H 11.140468 10.560471 9.434436 4.075708 5.628158 39 H 13.410420 12.627160 11.584106 5.820759 3.487140 40 H 12.669055 11.238297 10.564787 4.851118 3.491907 41 H 10.206135 8.824252 8.120648 2.463811 5.650243 42 H 4.203646 2.493001 2.050390 4.788150 11.993888 43 H 3.979198 3.228329 2.077160 4.580765 11.845918 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769196 2.560645 1.565626 0.000000 16 C 4.336266 3.964775 3.592620 2.567064 1.398178 17 C 4.834104 4.965834 4.735893 3.838490 2.399875 18 C 5.235232 5.726547 5.119211 4.367540 2.801926 19 C 5.061124 5.558021 4.437911 3.854396 2.415104 20 C 4.524978 4.648133 3.161146 2.586977 1.395405 21 C 5.669666 4.643136 2.498230 1.475729 2.421501 22 C 6.833607 5.524917 3.579623 2.567754 3.604823 23 C 8.826893 7.186658 5.644172 4.730534 5.829264 24 C 9.026530 7.612846 5.691732 4.790217 5.745890 25 C 10.389371 9.037839 7.010298 6.158537 7.019356 26 C 11.498996 10.007386 8.130653 7.293084 8.227603 27 C 12.764267 11.329775 9.365482 8.552039 9.422517 28 C 13.027496 11.768282 9.623055 8.834984 9.575107 29 C 12.065713 10.962965 8.703053 7.930821 8.565216 30 C 10.722714 9.592781 7.362330 6.557846 7.235484 31 C 14.400744 13.176110 10.995090 10.229279 10.928562 32 H 1.081618 3.130889 4.450751 5.275618 4.927760 33 H 3.147307 1.080318 2.848051 3.369254 4.163679 34 H 4.479260 3.732656 3.827613 2.795286 2.180165 35 H 6.035847 6.692011 6.195916 5.450901 3.885736 36 H 5.947998 5.250824 2.899897 2.193614 2.666096 37 H 9.653501 7.905118 6.556422 5.676223 6.790753 38 H 11.473014 9.843360 8.175105 7.340159 8.366438 39 H 13.633137 12.115706 10.247161 9.440239 10.354464 40 H 12.455267 11.502727 9.154368 8.424733 8.937771 41 H 10.015824 9.048033 6.724777 5.945218 6.499977 42 H 3.740893 3.332626 1.088033 2.175499 2.830993 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538918 4.671890 4.971236 4.254831 2.987008 22 C 4.474725 5.641990 6.060804 5.459852 4.277190 23 C 6.408372 7.592690 8.190002 7.755542 6.643756 24 C 6.517572 7.594738 7.959703 7.358789 6.286149 25 C 7.820597 8.806853 9.050473 8.391025 7.397359 26 C 8.938073 9.958866 10.296433 9.707918 8.707716 27 C 10.162502 11.119421 11.365136 10.734054 9.790843 28 C 10.402686 11.258939 11.333020 10.608571 9.745585 29 C 9.466583 10.260262 10.219295 9.422582 8.599487 30 C 8.142526 8.994672 9.022579 8.242525 7.350128 31 C 11.761764 12.569343 12.581624 11.838778 11.028563 32 H 4.991597 5.228972 5.482444 5.380888 5.081688 33 H 4.291654 5.436352 6.344413 6.226955 5.233997 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142868 1.089472 2.174608 3.385414 36 H 3.942112 4.855713 4.843337 3.890897 2.681399 37 H 7.263553 8.452250 9.128743 8.766453 7.671529 38 H 8.980470 10.069326 10.546075 10.045968 9.003878 39 H 11.042424 12.022530 12.328974 11.741191 10.787898 40 H 9.885427 10.581966 10.399946 9.539197 8.805975 41 H 7.480653 8.266135 8.179958 7.324978 6.469242 42 H 4.063392 5.019995 5.105651 4.178572 2.922634 43 H 4.456359 5.692585 6.161007 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025741 4.730216 3.019366 2.507698 1.400912 27 C 7.222874 5.986599 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216390 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421082 30 C 5.104432 4.161589 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596850 7.812232 9.863200 10.017686 11.360721 33 H 4.654353 5.288857 6.638585 7.237679 8.683228 34 H 3.870428 4.582645 6.218851 6.559059 7.926913 35 H 6.000515 7.045103 9.117861 8.853727 9.880144 36 H 1.085194 2.090697 4.461842 3.871138 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941247 38 H 6.210312 4.846662 2.714177 2.746279 2.166531 39 H 8.159175 6.876606 5.058825 4.653252 3.404733 40 H 6.950268 6.187130 5.913882 4.624603 3.405423 41 H 4.471484 3.770238 4.065594 2.666618 2.148207 42 H 2.699242 3.903701 6.116549 5.923462 7.116788 43 H 2.778298 3.507884 5.245287 5.415549 6.729247 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502039 13.750755 13.965154 12.959523 11.631009 33 H 9.539212 10.890016 11.444705 10.749475 9.379870 34 H 8.928910 10.209146 10.590519 9.768204 8.424147 35 H 11.120503 12.141359 12.055486 10.926492 9.786677 36 H 6.254569 7.324993 7.311834 6.218242 4.919965 37 H 2.887105 4.220479 5.268553 5.306237 4.316675 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409747 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322983 9.471816 9.578282 8.555821 7.269471 43 H 7.741891 8.990965 9.345478 8.531634 7.206635 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863393 4.163150 0.000000 34 H 11.976623 5.207882 3.833231 0.000000 35 H 13.259153 6.136638 7.331230 4.263732 0.000000 36 H 8.628512 6.780580 5.431961 4.510084 5.818983 37 H 6.600410 10.705360 7.251560 6.964313 10.039993 38 H 4.577451 12.506188 9.271464 8.840983 11.399347 39 H 2.671262 14.638909 11.610152 11.020567 13.105605 40 H 2.674189 13.298605 11.376395 10.287841 11.048673 41 H 4.595639 10.878355 8.946774 7.876828 8.932120 42 H 10.900765 4.582655 3.831870 4.532569 6.144569 43 H 10.719459 5.131384 2.764343 4.509975 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611532 2.214944 0.000000 39 H 8.327158 4.663531 2.452277 0.000000 40 H 6.540516 6.331595 4.959713 4.304059 0.000000 41 H 4.107984 4.799470 4.300900 4.958593 2.480097 42 H 2.674049 7.092483 8.497836 10.406804 8.890742 43 H 3.320305 6.076488 7.705898 9.815231 9.060317 41 42 43 41 H 0.000000 42 H 6.525500 0.000000 43 H 6.688719 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169518 0.0584899 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4938881699 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000020 0.000011 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2140 1846. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2162 1831. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000855 0.000000129 0.000000266 2 9 -0.000001189 -0.000001355 0.000000577 3 9 -0.000001245 -0.000000011 -0.000000482 4 8 0.000000092 0.000000002 0.000000048 5 1 0.000000082 -0.000000325 0.000000293 6 7 -0.000000784 0.000000314 -0.000000553 7 7 -0.000001139 0.000000310 -0.000000678 8 7 -0.000000703 0.000000377 -0.000000582 9 7 0.000000401 0.000000117 0.000000010 10 7 0.000001599 0.000000325 0.000000332 11 6 -0.000001219 0.000000271 -0.000000675 12 6 -0.000000402 0.000000381 -0.000000380 13 6 -0.000000499 0.000000408 -0.000000494 14 6 -0.000000314 0.000000047 -0.000000163 15 6 -0.000000744 -0.000000420 0.000000040 16 6 -0.000000780 -0.000000686 0.000000228 17 6 -0.000001190 -0.000001011 0.000000346 18 6 -0.000001593 -0.000001040 0.000000185 19 6 -0.000001644 -0.000000657 -0.000000096 20 6 -0.000001197 -0.000000322 -0.000000163 21 6 -0.000000183 0.000000085 -0.000000175 22 6 0.000000271 0.000000076 0.000000080 23 6 0.000001181 0.000000150 0.000000283 24 6 0.000000857 0.000000150 0.000000253 25 6 0.000001027 0.000000220 0.000000222 26 6 0.000001533 0.000000264 0.000000366 27 6 0.000001666 0.000000317 0.000000420 28 6 0.000001331 0.000000245 0.000000274 29 6 0.000000820 0.000000201 0.000000171 30 6 0.000000685 0.000000140 0.000000103 31 6 0.000001459 0.000000307 0.000000345 32 1 -0.000001566 0.000000217 -0.000000763 33 1 -0.000000041 0.000000393 -0.000000320 34 1 -0.000000476 -0.000000704 0.000000366 35 1 -0.000001919 -0.000001315 0.000000307 36 1 -0.000000463 0.000000099 -0.000000241 37 1 0.000001569 0.000000163 0.000000462 38 1 0.000001813 0.000000266 0.000000471 39 1 0.000002068 0.000000334 0.000000521 40 1 0.000000540 0.000000192 0.000000059 41 1 0.000000287 0.000000133 0.000000008 42 1 -0.000000738 0.000000531 -0.000000691 43 1 -0.000000111 0.000000685 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000014 Search for a local minimum. Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 40 Trust test= 0.00D+00 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00271 0.00442 0.00488 0.00673 Eigenvalues --- 0.01178 0.01509 0.01545 0.01699 0.01798 Eigenvalues --- 0.01827 0.01865 0.01880 0.02036 0.02072 Eigenvalues --- 0.02075 0.02101 0.02138 0.02143 0.02178 Eigenvalues --- 0.02180 0.02190 0.02210 0.02216 0.02246 Eigenvalues --- 0.02313 0.02387 0.02460 0.02484 0.02526 Eigenvalues --- 0.02547 0.03102 0.04465 0.04755 0.05027 Eigenvalues --- 0.05525 0.06272 0.06562 0.07131 0.07395 Eigenvalues --- 0.07759 0.08373 0.09406 0.12149 0.12720 Eigenvalues --- 0.15244 0.15729 0.15824 0.15927 0.15945 Eigenvalues --- 0.15991 0.16003 0.16005 0.16042 0.16125 Eigenvalues --- 0.16261 0.16505 0.18907 0.20966 0.22027 Eigenvalues --- 0.22532 0.22964 0.23032 0.23591 0.23697 Eigenvalues --- 0.23932 0.24246 0.24476 0.24803 0.24957 Eigenvalues --- 0.25059 0.25163 0.25518 0.25866 0.26363 Eigenvalues --- 0.27471 0.28723 0.32140 0.33332 0.34337 Eigenvalues --- 0.34413 0.34795 0.34959 0.35221 0.35325 Eigenvalues --- 0.35365 0.35389 0.35448 0.35550 0.35767 Eigenvalues --- 0.35836 0.35964 0.36482 0.37018 0.40138 Eigenvalues --- 0.40439 0.40825 0.41257 0.41879 0.42480 Eigenvalues --- 0.43319 0.44359 0.44773 0.45543 0.45986 Eigenvalues --- 0.46374 0.46600 0.46761 0.47359 0.48815 Eigenvalues --- 0.49238 0.50846 0.51661 0.52336 0.52437 Eigenvalues --- 0.53561 0.54448 0.55186 0.56714 0.57366 Eigenvalues --- 0.60145 0.66371 1.27041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.40450753D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23644168D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53168 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 -0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 -0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94746 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 -0.00000 0.00000 -0.00000 -0.00000 0.00259 D9 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D10 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D11 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10614 0.00000 0.00000 0.00000 0.00000 -3.10613 D14 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D15 -3.13328 -0.00000 0.00000 -0.00000 -0.00000 -3.13328 D16 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D17 -3.13540 -0.00000 0.00000 -0.00000 -0.00000 -3.13540 D18 3.10391 -0.00000 0.00000 -0.00000 -0.00000 3.10391 D19 -0.03817 0.00000 0.00000 -0.00000 -0.00000 -0.03817 D20 1.78261 -0.00000 0.00000 -0.00000 -0.00000 1.78261 D21 -0.33255 -0.00000 0.00000 -0.00000 -0.00000 -0.33255 D22 -2.41130 0.00000 0.00000 -0.00000 -0.00000 -2.41130 D23 -1.31030 -0.00000 0.00000 -0.00000 -0.00000 -1.31030 D24 2.85773 -0.00000 0.00000 -0.00000 -0.00000 2.85773 D25 0.77898 0.00000 0.00000 -0.00000 -0.00000 0.77898 D26 0.00948 -0.00000 0.00000 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D45 0.09483 -0.00000 0.00000 -0.00001 -0.00001 0.09482 D46 -3.03372 -0.00000 0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96087 -0.00000 0.00000 -0.00001 -0.00001 -1.96088 D48 1.19377 -0.00000 0.00000 -0.00001 -0.00001 1.19376 D49 2.22411 -0.00000 0.00000 -0.00001 -0.00001 2.22410 D50 -0.90443 -0.00000 0.00000 -0.00001 -0.00001 -0.90444 D51 -3.10619 -0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 -0.00000 0.00000 -0.00000 -0.00000 -0.03186 D53 -0.02331 -0.00000 0.00000 0.00000 0.00000 -0.02331 D54 3.05102 0.00000 0.00000 0.00000 0.00000 3.05102 D55 0.06023 0.00000 0.00000 0.00000 0.00000 0.06023 D56 -3.12382 0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 0.00000 0.00000 0.00000 0.00000 -3.02156 D58 0.07757 0.00000 0.00000 0.00000 0.00000 0.07757 D59 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09827 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 -0.00000 0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08473 D72 -3.11446 0.00000 0.00000 0.00001 0.00001 -3.11445 D73 -3.06971 -0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01429 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 0.00000 0.00000 -0.00001 -0.00001 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 -3.08218 -0.00000 0.00000 -0.00005 -0.00005 -3.08223 D80 0.05959 -0.00000 0.00000 -0.00005 -0.00005 0.05954 D81 0.07059 -0.00000 0.00000 -0.00006 -0.00006 0.07053 D82 -3.07083 -0.00000 0.00000 -0.00005 -0.00005 -3.07088 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D85 0.00257 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00001 -0.00001 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D88 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 0.00000 0.00000 0.00000 0.00000 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.318945D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196456 5.350185 7.723162 2 9 0 -0.349445 7.412022 1.489285 3 9 0 2.971400 10.154753 4.811133 4 8 0 2.745326 5.923759 5.047996 5 1 0 1.798639 5.737162 4.995731 6 7 0 5.143335 6.097622 1.608021 7 7 0 4.904020 8.155728 2.515007 8 7 0 4.750551 7.200114 3.456641 9 7 0 1.891745 7.720056 8.748354 10 7 0 -0.117112 9.163176 15.934880 11 6 0 5.137801 7.444183 1.428351 12 6 0 4.891396 5.983103 2.897802 13 6 0 4.430263 7.545457 4.817258 14 6 0 2.935071 7.315245 5.140265 15 6 0 2.024677 8.095433 4.133449 16 6 0 1.202128 7.392409 3.247972 17 6 0 0.435209 8.101035 2.335407 18 6 0 0.406685 9.497938 2.326278 19 6 0 1.253112 10.175409 3.178927 20 6 0 2.059718 9.487336 4.041070 21 6 0 2.584436 7.837523 6.475202 22 6 0 2.216613 7.116233 7.597412 23 6 0 1.753642 5.498226 9.345099 24 6 0 1.639258 6.840775 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062195 6.429261 12.132867 27 6 0 0.706579 6.900058 13.386406 28 6 0 0.548773 8.276654 13.592378 29 6 0 0.751122 9.173231 12.534595 30 6 0 1.106030 8.692035 11.285536 31 6 0 0.181522 8.766096 14.884552 32 1 0 5.317176 7.915519 0.471499 33 1 0 4.802899 5.067309 3.463995 34 1 0 1.185820 6.309763 3.205644 35 1 0 -0.324375 9.998842 1.692563 36 1 0 2.602160 8.914916 6.603879 37 1 0 1.589026 4.616058 9.948806 38 1 0 1.185009 5.360338 11.995457 39 1 0 0.551825 6.208743 14.207456 40 1 0 0.628654 10.238495 12.697453 41 1 0 1.264260 9.377138 10.460278 42 1 0 4.686271 8.593315 4.959625 43 1 0 5.020480 6.926678 5.497956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042302 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783324 4.440111 4.574337 0.966317 0.000000 6 N 6.829181 5.649104 5.606919 4.196915 4.774254 7 N 6.505909 5.404081 3.606011 4.007202 4.652617 8 N 5.305548 5.470408 3.705390 2.860493 3.636319 9 N 2.600030 7.603414 4.753432 4.200944 4.245317 10 N 9.344721 14.553204 11.587057 11.713737 11.622076 11 C 7.256789 5.487679 4.845998 4.597549 5.175919 12 C 5.563038 5.611786 4.974925 3.038498 3.745256 13 C 4.272398 5.825703 2.989439 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522381 3.618717 2.365658 2.464122 2.521124 16 C 5.018635 2.345366 3.633778 2.788992 2.479986 17 C 6.300562 1.344003 4.096247 4.175561 3.811058 18 C 7.038003 2.371358 3.630932 5.064755 4.817360 19 C 6.694980 3.613777 2.370029 4.878181 4.826636 20 C 5.540083 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800696 2.878962 2.392759 2.686602 22 C 1.770633 6.631845 4.191141 2.863748 2.974102 23 C 1.687803 8.354603 6.612339 4.430532 4.356158 24 C 2.559170 8.494000 6.076748 4.895023 4.861294 25 C 3.990340 9.714163 7.079217 6.353917 6.296955 26 C 4.679364 10.781669 8.433987 7.299580 7.208332 27 C 6.057571 11.954865 9.447633 8.639371 8.540980 28 C 6.762157 12.167138 9.300895 9.130576 9.050609 29 C 6.313046 11.238861 8.095980 8.401493 8.350948 30 C 5.004747 9.986159 6.894711 7.018372 6.983740 31 C 8.186202 13.473998 10.544457 10.555085 10.467965 32 H 8.300991 5.779273 5.417495 5.614788 6.131397 33 H 5.001407 5.995316 5.572365 2.734259 3.438095 34 H 4.727594 2.553018 4.533193 2.444447 1.976823 35 H 8.020768 2.594916 4.540035 6.106414 5.794827 36 H 3.758284 6.093417 2.210763 3.374654 3.651015 37 H 2.421034 9.118036 7.680090 5.202408 5.082692 38 H 4.390402 10.814047 8.819984 7.142776 7.036668 39 H 6.744479 12.806719 10.474552 9.422759 9.307675 40 H 7.148226 11.600373 8.227364 9.033905 8.997076 41 H 4.957534 9.324401 5.952466 6.588792 6.587584 42 H 4.934998 6.228736 2.323988 3.301757 4.061691 43 H 3.925810 6.718712 3.884704 2.526783 3.470942 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011834 6.936729 6.036997 0.000000 10 N 15.566914 14.363833 13.537142 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524447 12 C 1.319137 2.206125 1.346571 6.800284 14.323527 13 C 3.592200 2.428422 1.439835 4.682742 12.120114 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482752 3.303574 2.947890 4.632053 12.041641 16 C 4.460833 3.850182 3.559752 5.553118 12.877641 17 C 5.168095 4.472753 4.548737 6.587300 13.652065 18 C 5.874853 4.697144 5.042508 6.827102 13.622793 19 C 5.850635 4.224811 4.600173 6.120059 12.869206 20 C 5.188312 3.491719 3.579599 5.030905 12.095718 21 C 5.767553 4.600529 3.769623 2.379251 9.926794 22 C 6.743595 5.842392 4.855292 1.339705 8.896607 23 C 8.468274 7.977302 6.822889 2.304714 7.768964 24 C 8.874422 8.025370 7.009412 1.339942 6.856459 25 C 10.296612 9.332824 8.372388 2.436479 5.385724 26 C 11.293275 10.499692 9.459127 3.716078 4.829116 27 C 12.611862 11.721029 10.725855 4.856804 3.506407 28 C 13.018563 11.903400 11.024837 5.057464 2.591648 29 C 12.171316 10.893760 10.114241 4.212881 3.509397 30 C 10.802088 9.572592 8.763558 2.828318 4.830575 31 C 14.422434 13.254440 12.406670 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437892 33 H 2.149903 3.232512 2.133460 6.590624 14.018046 34 H 4.273093 4.208275 3.682803 5.762715 13.110037 35 H 6.717330 5.604427 6.058030 7.738749 14.268318 36 H 6.273222 4.753293 4.178665 2.555611 9.722328 37 H 9.186775 8.875799 7.669471 3.341785 7.708454 38 H 11.140500 10.560500 9.434471 4.075712 5.628158 39 H 13.410447 12.627181 11.584133 5.820761 3.487140 40 H 12.669044 11.238277 10.564771 4.851115 3.491908 41 H 10.206121 8.824229 8.120627 2.463807 5.650243 42 H 4.203646 2.493001 2.050390 4.788154 11.993893 43 H 3.979198 3.228329 2.077160 4.580777 11.845934 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175311 3.769196 2.560646 1.565627 0.000000 16 C 4.336269 3.964777 3.592623 2.567064 1.398178 17 C 4.834106 4.965836 4.735895 3.838490 2.399875 18 C 5.235231 5.726546 5.119212 4.367540 2.801926 19 C 5.061119 5.558018 4.437912 3.854396 2.415104 20 C 4.524972 4.648130 3.161146 2.586977 1.395405 21 C 5.669665 4.643138 2.498231 1.475729 2.421498 22 C 6.833609 5.524924 3.579628 2.567754 3.604817 23 C 8.826901 7.186671 5.644182 4.730535 5.829256 24 C 9.026536 7.612857 5.691741 4.790218 5.745881 25 C 10.389376 9.037851 7.010307 6.158537 7.019346 26 C 11.499013 10.007410 8.130677 7.293087 8.227586 27 C 12.764282 11.329798 9.365504 8.552041 9.422500 28 C 13.027499 11.768292 9.623063 8.834984 9.575096 29 C 12.065705 10.962963 8.703047 7.930818 8.565211 30 C 10.722705 9.592778 7.362322 6.557842 7.235481 31 C 14.400747 13.176120 10.995097 10.229278 10.928550 32 H 1.081618 3.130889 4.450751 5.275617 4.927758 33 H 3.147307 1.080318 2.848051 3.369255 4.163679 34 H 4.479268 3.732662 3.827616 2.795287 2.180166 35 H 6.035848 6.692012 6.195917 5.450901 3.885735 36 H 5.947993 5.250822 2.899895 2.193614 2.666095 37 H 9.653510 7.905132 6.556431 5.676224 6.790744 38 H 11.473042 9.843397 8.175142 7.340166 8.366418 39 H 13.633159 12.115737 10.247190 9.440242 10.354444 40 H 12.455250 11.502716 9.154352 8.424728 8.937771 41 H 10.015805 9.048018 6.724753 5.945213 6.499982 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538915 4.671886 4.971231 4.254828 2.987006 22 C 4.474716 5.641980 6.060793 5.459845 4.277185 23 C 6.408357 7.592671 8.189983 7.755529 6.643748 24 C 6.517557 7.594719 7.959683 7.358775 6.286141 25 C 7.820580 8.806831 9.050449 8.391007 7.397349 26 C 8.938042 9.958823 10.296390 9.707889 8.707700 27 C 10.162471 11.119378 11.365093 10.734023 9.790827 28 C 10.402668 11.258913 11.332993 10.608549 9.745572 29 C 9.466578 10.260256 10.219286 9.422573 8.599480 30 C 8.142524 8.994670 9.022575 8.242520 7.350123 31 C 11.761745 12.569316 12.581595 11.838755 11.028549 32 H 4.991600 5.228975 5.482443 5.380882 5.081681 33 H 4.291656 5.436352 6.344413 6.226953 5.233995 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843334 3.890895 2.681398 37 H 7.263538 8.452231 9.128724 8.766440 7.671521 38 H 8.980428 10.069269 10.546020 10.045932 9.003860 39 H 11.042384 12.022476 12.328920 11.741154 10.787878 40 H 9.885432 10.581973 10.399950 9.539196 8.805972 41 H 7.480666 8.266153 8.179974 7.324987 6.469244 42 H 4.063396 5.019999 5.105655 4.178575 2.922635 43 H 4.456360 5.692587 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025744 4.730218 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403821 3.776457 2.420808 28 C 7.415588 6.329920 5.216392 4.264839 2.794077 29 C 6.470039 5.545690 4.968258 3.756249 2.421082 30 C 5.104428 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620882 5.694553 4.223811 32 H 6.596848 7.812233 9.863207 10.017690 11.360724 33 H 4.654356 5.288866 6.638602 7.237694 8.683243 34 H 3.870425 4.582636 6.218836 6.559044 7.926897 35 H 6.000509 7.045090 9.117839 8.853703 9.880116 36 H 1.085194 2.090698 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210318 4.846666 2.714176 2.746280 2.166531 39 H 8.159178 6.876608 5.058826 4.653252 3.404733 40 H 6.950263 6.187128 5.913884 4.624603 3.405423 41 H 4.471477 3.770235 4.065597 2.666618 2.148207 42 H 2.699242 3.903704 6.116557 5.923470 7.116795 43 H 2.778302 3.507894 5.245304 5.415566 6.729265 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502053 13.750767 13.965155 12.959513 11.630999 33 H 9.539241 10.890043 11.444720 10.749478 9.379871 34 H 8.928879 10.209115 10.590502 9.768201 8.424146 35 H 11.120451 12.141305 12.055451 10.926481 9.786671 36 H 6.254573 7.324995 7.311832 6.218236 4.919958 37 H 2.887105 4.220481 5.268558 5.306242 4.316679 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323008 9.471838 9.578287 8.555810 7.269458 43 H 7.741930 8.991001 9.345494 8.531630 7.206628 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863408 4.163150 0.000000 34 H 11.976606 5.207889 3.833236 0.000000 35 H 13.259116 6.136639 7.331230 4.263732 0.000000 36 H 8.628510 6.780575 5.431961 4.510082 5.818979 37 H 6.600414 10.705368 7.251578 6.964298 10.039970 38 H 4.577450 12.506213 9.271506 8.840940 11.399280 39 H 2.671262 14.638927 11.610188 11.020528 13.105538 40 H 2.674189 13.298587 11.376389 10.287848 11.048678 41 H 4.595639 10.878335 8.946763 7.876843 8.932138 42 H 10.900770 4.582655 3.831870 4.532573 6.144573 43 H 10.719476 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611539 2.214940 0.000000 39 H 8.327162 4.663532 2.452276 0.000000 40 H 6.540507 6.331601 4.959713 4.304058 0.000000 41 H 4.107972 4.799475 4.300900 4.958592 2.480097 42 H 2.674045 7.092491 8.497876 10.406835 8.890717 43 H 3.320306 6.076505 7.705957 9.815279 9.060299 41 42 43 41 H 0.000000 42 H 6.525467 0.000000 43 H 6.688691 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169515 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4942110625 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000052 -0.000030 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1781. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1776 1275. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3056. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2005 724. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000827 0.000000108 0.000000246 2 9 -0.000001182 -0.000001343 0.000000590 3 9 -0.000001233 0.000000011 -0.000000467 4 8 0.000000106 -0.000000047 0.000000027 5 1 0.000000091 -0.000000318 0.000000290 6 7 -0.000000736 0.000000296 -0.000000526 7 7 -0.000001216 0.000000300 -0.000000690 8 7 -0.000000611 0.000000371 -0.000000526 9 7 0.000000381 0.000000132 0.000000042 10 7 0.000001595 0.000000327 0.000000342 11 6 -0.000001195 0.000000270 -0.000000660 12 6 -0.000000500 0.000000387 -0.000000448 13 6 -0.000000467 0.000000450 -0.000000509 14 6 -0.000000342 0.000000078 -0.000000136 15 6 -0.000000770 -0.000000383 -0.000000007 16 6 -0.000000789 -0.000000677 0.000000234 17 6 -0.000001190 -0.000000998 0.000000344 18 6 -0.000001602 -0.000001054 0.000000188 19 6 -0.000001629 -0.000000683 -0.000000083 20 6 -0.000001227 -0.000000354 -0.000000202 21 6 -0.000000172 0.000000041 -0.000000119 22 6 0.000000327 0.000000112 0.000000042 23 6 0.000001180 0.000000133 0.000000323 24 6 0.000000832 0.000000166 0.000000203 25 6 0.000001042 0.000000204 0.000000241 26 6 0.000001534 0.000000251 0.000000379 27 6 0.000001685 0.000000338 0.000000420 28 6 0.000001321 0.000000258 0.000000294 29 6 0.000000799 0.000000188 0.000000176 30 6 0.000000676 0.000000167 0.000000111 31 6 0.000001475 0.000000294 0.000000300 32 1 -0.000001561 0.000000216 -0.000000761 33 1 -0.000000044 0.000000388 -0.000000313 34 1 -0.000000467 -0.000000701 0.000000370 35 1 -0.000001905 -0.000001318 0.000000300 36 1 -0.000000464 0.000000095 -0.000000248 37 1 0.000001579 0.000000161 0.000000478 38 1 0.000001833 0.000000265 0.000000455 39 1 0.000002076 0.000000334 0.000000519 40 1 0.000000535 0.000000186 0.000000054 41 1 0.000000278 0.000000129 -0.000000005 42 1 -0.000000735 0.000000536 -0.000000691 43 1 -0.000000130 0.000000685 -0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000032 RMS 0.000000011 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 41 DE= -4.50D-11 DEPred=-5.32D-12 R= 8.46D+00 Trust test= 8.46D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00075 0.00275 0.00444 0.00481 0.00672 Eigenvalues --- 0.01182 0.01509 0.01543 0.01696 0.01798 Eigenvalues --- 0.01828 0.01866 0.01911 0.02036 0.02072 Eigenvalues --- 0.02075 0.02095 0.02138 0.02143 0.02178 Eigenvalues --- 0.02180 0.02189 0.02210 0.02216 0.02247 Eigenvalues --- 0.02310 0.02388 0.02459 0.02484 0.02527 Eigenvalues --- 0.02554 0.03100 0.04466 0.04747 0.05025 Eigenvalues --- 0.05528 0.06274 0.06567 0.07113 0.07386 Eigenvalues --- 0.07754 0.08372 0.09406 0.12101 0.12731 Eigenvalues --- 0.15243 0.15725 0.15834 0.15927 0.15947 Eigenvalues --- 0.15990 0.16003 0.16005 0.16040 0.16128 Eigenvalues --- 0.16266 0.16506 0.18910 0.20988 0.22026 Eigenvalues --- 0.22532 0.22957 0.23025 0.23602 0.23718 Eigenvalues --- 0.23935 0.24246 0.24486 0.24800 0.24966 Eigenvalues --- 0.25059 0.25155 0.25517 0.25867 0.26364 Eigenvalues --- 0.27443 0.28742 0.32133 0.33335 0.34333 Eigenvalues --- 0.34412 0.34808 0.34960 0.35223 0.35327 Eigenvalues --- 0.35367 0.35393 0.35448 0.35550 0.35766 Eigenvalues --- 0.35837 0.35965 0.36495 0.37080 0.40121 Eigenvalues --- 0.40433 0.40802 0.41257 0.41878 0.42479 Eigenvalues --- 0.43298 0.44335 0.44782 0.45545 0.45998 Eigenvalues --- 0.46387 0.46602 0.46773 0.47336 0.48805 Eigenvalues --- 0.49260 0.50824 0.51674 0.52327 0.52426 Eigenvalues --- 0.53542 0.54438 0.55208 0.56737 0.57306 Eigenvalues --- 0.60132 0.66376 1.27041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.16122403D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.51927838D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 -0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 -0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 -0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 -0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 -0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 -0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 -0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 -0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 -0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 -0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00000 -0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D9 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D10 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D11 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10613 -0.00000 0.00000 -0.00000 -0.00000 -3.10614 D14 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D15 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13328 D16 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D17 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D18 3.10391 0.00000 0.00000 0.00000 0.00000 3.10391 D19 -0.03817 0.00000 0.00000 0.00000 0.00000 -0.03817 D20 1.78261 0.00000 0.00000 0.00000 0.00000 1.78261 D21 -0.33255 -0.00000 0.00000 0.00000 0.00000 -0.33255 D22 -2.41130 -0.00000 0.00000 0.00000 0.00000 -2.41130 D23 -1.31030 0.00000 0.00000 0.00000 0.00000 -1.31030 D24 2.85773 0.00000 0.00000 0.00000 0.00000 2.85773 D25 0.77898 0.00000 0.00000 0.00000 0.00000 0.77898 D26 0.00948 0.00000 0.00000 0.00000 0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 -0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 -0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 0.00000 0.00000 -0.00000 -0.00000 -3.07159 D38 1.16782 -0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04701 D40 -3.12787 0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08429 -0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 -0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 -0.00000 0.00000 -0.00000 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0.00003 0.00003 0.07056 D82 -3.07088 0.00000 0.00000 0.00003 0.00003 -3.07085 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00256 D86 -3.13376 0.00000 0.00000 0.00000 0.00000 -3.13375 D87 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.762889D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196445 5.350187 7.723159 2 9 0 -0.349436 7.412038 1.489270 3 9 0 2.971402 10.154755 4.811135 4 8 0 2.745314 5.923762 5.047993 5 1 0 1.798625 5.737168 4.995727 6 7 0 5.143337 6.097608 1.608031 7 7 0 4.904025 8.155717 2.515011 8 7 0 4.750549 7.200106 3.456647 9 7 0 1.891740 7.720058 8.748353 10 7 0 -0.117102 9.163169 15.934886 11 6 0 5.137809 7.444169 1.428357 12 6 0 4.891391 5.983094 2.897811 13 6 0 4.430257 7.545453 4.817261 14 6 0 2.935063 7.315247 5.140264 15 6 0 2.024676 8.095439 4.133445 16 6 0 1.202128 7.392418 3.247964 17 6 0 0.435216 8.101048 2.335396 18 6 0 0.406697 9.497951 2.326268 19 6 0 1.253121 10.175418 3.178921 20 6 0 2.059721 9.487342 4.041068 21 6 0 2.584428 7.837526 6.475201 22 6 0 2.216604 7.116235 7.597410 23 6 0 1.753635 5.498228 9.345097 24 6 0 1.639254 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062231 6.429262 12.132875 27 6 0 0.706618 6.900057 13.386416 28 6 0 0.548778 8.276650 13.592381 29 6 0 0.751091 9.173226 12.534591 30 6 0 1.105997 8.692033 11.285530 31 6 0 0.181530 8.766091 14.884557 32 1 0 5.317190 7.915502 0.471505 33 1 0 4.802888 5.067301 3.464006 34 1 0 1.185818 6.309772 3.205635 35 1 0 -0.324359 9.998857 1.692550 36 1 0 2.602153 8.914918 6.603878 37 1 0 1.589016 4.616060 9.948804 38 1 0 1.185074 5.360341 11.995470 39 1 0 0.551892 6.208743 14.207472 40 1 0 0.628598 10.238489 12.697443 41 1 0 1.264200 9.377135 10.460266 42 1 0 4.686268 8.593311 4.959627 43 1 0 5.020470 6.926674 5.497963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042309 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783326 4.440113 4.574337 0.966317 0.000000 6 N 6.829173 5.649105 5.606926 4.196913 4.774254 7 N 6.505905 5.404078 3.606019 4.007200 4.652616 8 N 5.305542 5.470406 3.705395 2.860491 3.636319 9 N 2.600030 7.603423 4.753431 4.200944 4.245318 10 N 9.344720 14.553222 11.587059 11.713736 11.622078 11 C 7.256784 5.487677 4.846006 4.597546 5.175918 12 C 5.563029 5.611786 4.974930 3.038495 3.745255 13 C 4.272394 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522384 3.618717 2.365658 2.464122 2.521124 16 C 5.018640 2.345366 3.633778 2.788992 2.479987 17 C 6.300568 1.344003 4.096247 4.175561 3.811060 18 C 7.038009 2.371358 3.630932 5.064755 4.817361 19 C 6.694984 3.613777 2.370029 4.878181 4.826636 20 C 5.540085 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800699 2.878961 2.392759 2.686602 22 C 1.770634 6.631851 4.191141 2.863748 2.974103 23 C 1.687803 8.354615 6.612338 4.430531 4.356160 24 C 2.559170 8.494012 6.076748 4.895023 4.861296 25 C 3.990339 9.714177 7.079217 6.353917 6.296957 26 C 4.679363 10.781697 8.433986 7.299579 7.208339 27 C 6.057570 11.954893 9.447632 8.639371 8.540986 28 C 6.762156 12.167155 9.300897 9.130576 9.050610 29 C 6.313046 11.238864 8.095984 8.401493 8.350945 30 C 5.004747 9.986160 6.894715 7.018372 6.983737 31 C 8.186201 13.474016 10.544458 10.555084 10.467966 32 H 8.300986 5.779271 5.417505 5.614785 6.131396 33 H 5.001396 5.995317 5.572369 2.734256 3.438094 34 H 4.727600 2.553019 4.533193 2.444446 1.976826 35 H 8.020776 2.594916 4.540035 6.106414 5.794829 36 H 3.758284 6.093419 2.210763 3.374654 3.651014 37 H 2.421034 9.118049 7.680090 5.202408 5.082695 38 H 4.390400 10.814085 8.819980 7.142774 7.036679 39 H 6.744478 12.806756 10.474550 9.422758 9.307684 40 H 7.148226 11.600368 8.227369 9.033905 8.997071 41 H 4.957534 9.324388 5.952472 6.588792 6.587576 42 H 4.934996 6.228733 2.323989 3.301758 4.061691 43 H 3.925803 6.718712 3.884703 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011830 6.936729 6.036994 0.000000 10 N 15.566909 14.363834 13.537138 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800279 14.323520 13 C 3.592200 2.428422 1.439835 4.682738 12.120110 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482755 3.303576 2.947891 4.632057 12.041647 16 C 4.460834 3.850180 3.559751 5.553125 12.877652 17 C 5.168098 4.472752 4.548737 6.587309 13.652080 18 C 5.874858 4.697146 5.042510 6.827110 13.622809 19 C 5.850641 4.224816 4.600175 6.120065 12.869219 20 C 5.188318 3.491724 3.579602 5.030909 12.095725 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743592 5.842391 4.855290 1.339705 8.896608 23 C 8.468266 7.977298 6.822883 2.304714 7.768962 24 C 8.874416 8.025368 7.009407 1.339942 6.856458 25 C 10.296607 9.332822 8.372383 2.436479 5.385724 26 C 11.293262 10.499683 9.459114 3.716077 4.829116 27 C 12.611850 11.721022 10.725844 4.856804 3.506407 28 C 13.018558 11.903400 11.024833 5.057465 2.591648 29 C 12.171317 10.893767 10.114244 4.212882 3.509397 30 C 10.802090 9.572599 8.763562 2.828320 4.830575 31 C 14.422429 13.254440 12.406666 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437894 33 H 2.149903 3.232512 2.133460 6.590617 14.018035 34 H 4.273091 4.208270 3.682800 5.762722 13.110047 35 H 6.717334 5.604427 6.058031 7.738758 14.268339 36 H 6.273224 4.753297 4.178666 2.555611 9.722329 37 H 9.186766 8.875795 7.669465 3.341785 7.708451 38 H 11.140480 10.560484 9.434450 4.075710 5.628158 39 H 13.410430 12.627170 11.584117 5.820760 3.487140 40 H 12.669050 11.238289 10.564780 4.851117 3.491907 41 H 10.206129 8.824243 8.120638 2.463809 5.650243 42 H 4.203646 2.493001 2.050390 4.788153 11.993891 43 H 3.979198 3.228329 2.077160 4.580769 11.845924 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175314 3.769197 2.560646 1.565626 0.000000 16 C 4.336269 3.964778 3.592622 2.567064 1.398178 17 C 4.834107 4.965837 4.735894 3.838490 2.399875 18 C 5.235235 5.726549 5.119212 4.367540 2.801926 19 C 5.061125 5.558022 4.437912 3.854396 2.415104 20 C 4.524978 4.648133 3.161146 2.586977 1.395405 21 C 5.669666 4.643137 2.498230 1.475729 2.421499 22 C 6.833608 5.524919 3.579625 2.567754 3.604820 23 C 8.826896 7.186662 5.644177 4.730534 5.829261 24 C 9.026532 7.612850 5.691736 4.790217 5.745886 25 C 10.389374 9.037843 7.010302 6.158537 7.019351 26 C 11.499003 10.007395 8.130664 7.293085 8.227595 27 C 12.764273 11.329783 9.365492 8.552040 9.422509 28 C 13.027498 11.768285 9.623059 8.834984 9.575102 29 C 12.065710 10.962963 8.703050 7.930819 8.565214 30 C 10.722711 9.592778 7.362326 6.557844 7.235483 31 C 14.400746 13.176113 10.995093 10.229279 10.928557 32 H 1.081618 3.130889 4.450751 5.275617 4.927761 33 H 3.147307 1.080318 2.848051 3.369254 4.163680 34 H 4.479264 3.732659 3.827615 2.795287 2.180165 35 H 6.035851 6.692014 6.195917 5.450901 3.885735 36 H 5.947997 5.250823 2.899896 2.193614 2.666095 37 H 9.653504 7.905123 6.556426 5.676224 6.790749 38 H 11.473026 9.843374 8.175121 7.340162 8.366428 39 H 13.633147 12.115718 10.247174 9.440240 10.354455 40 H 12.455260 11.502721 9.154361 8.424731 8.937772 41 H 10.015816 9.048025 6.724766 5.945216 6.499979 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538917 4.671888 4.971234 4.254830 2.987008 22 C 4.474721 5.641985 6.060798 5.459849 4.277188 23 C 6.408365 7.592681 8.189993 7.755536 6.643752 24 C 6.517565 7.594729 7.959693 7.358782 6.286145 25 C 7.820590 8.806843 9.050462 8.391016 7.397355 26 C 8.938059 9.958846 10.296413 9.707905 8.707709 27 C 10.162488 11.119401 11.365117 10.734039 9.790836 28 C 10.402678 11.258928 11.333008 10.608561 9.745579 29 C 9.466581 10.260259 10.219291 9.422578 8.599484 30 C 8.142525 8.994671 9.022577 8.242523 7.350125 31 C 11.761756 12.569331 12.581611 11.838767 11.028557 32 H 4.991600 5.228976 5.482448 5.380890 5.081688 33 H 4.291657 5.436354 6.344416 6.226956 5.233997 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843336 3.890896 2.681399 37 H 7.263546 8.452241 9.128734 8.766447 7.671525 38 H 8.980451 10.069300 10.546049 10.045951 9.003869 39 H 11.042406 12.022505 12.328949 11.741174 10.787889 40 H 9.885430 10.581969 10.399948 9.539196 8.805974 41 H 7.480659 8.266144 8.179965 7.324982 6.469243 42 H 4.063394 5.019996 5.105652 4.178573 2.922634 43 H 4.456360 5.692586 6.161008 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730217 3.019366 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470041 5.545691 4.968257 3.756249 2.421082 30 C 5.104430 4.161588 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596850 7.812233 9.863203 10.017688 11.360723 33 H 4.654354 5.288859 6.638590 7.237683 8.683232 34 H 3.870427 4.582641 6.218844 6.559052 7.926906 35 H 6.000512 7.045097 9.117851 8.853716 9.880131 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210315 4.846663 2.714176 2.746280 2.166531 39 H 8.159176 6.876607 5.058825 4.653252 3.404733 40 H 6.950266 6.187129 5.913883 4.624603 3.405423 41 H 4.471481 3.770237 4.065596 2.666618 2.148207 42 H 2.699242 3.903703 6.116553 5.923467 7.116792 43 H 2.778299 3.507888 5.245294 5.415556 6.729254 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502045 13.750761 13.965155 12.959520 11.631005 33 H 9.539222 10.890025 11.444709 10.749474 9.379868 34 H 8.928896 10.209132 10.590511 9.768203 8.424147 35 H 11.120479 12.141334 12.055470 10.926487 9.786674 36 H 6.254571 7.324994 7.311833 6.218240 4.919962 37 H 2.887105 4.220479 5.268555 5.306239 4.316677 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322995 9.471827 9.578285 8.555817 7.269466 43 H 7.741908 8.990980 9.345484 8.531631 7.206630 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863397 4.163150 0.000000 34 H 11.976615 5.207885 3.833235 0.000000 35 H 13.259136 6.136643 7.331233 4.263732 0.000000 36 H 8.628511 6.780579 5.431960 4.510083 5.818981 37 H 6.600412 10.705362 7.251565 6.964306 10.039982 38 H 4.577451 12.506198 9.271480 8.840963 11.399315 39 H 2.671262 14.638917 11.610165 11.020549 13.105574 40 H 2.674189 13.298599 11.376390 10.287844 11.048676 41 H 4.595639 10.878347 8.946767 7.876835 8.932128 42 H 10.900768 4.582655 3.831870 4.532570 6.144570 43 H 10.719465 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611535 2.214942 0.000000 39 H 8.327160 4.663531 2.452276 0.000000 40 H 6.540512 6.331598 4.959713 4.304058 0.000000 41 H 4.107979 4.799472 4.300900 4.958593 2.480097 42 H 2.674048 7.092488 8.497855 10.406819 8.890731 43 H 3.320304 6.076495 7.705924 9.815252 9.060307 41 42 43 41 H 0.000000 42 H 6.525486 0.000000 43 H 6.688705 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4939859602 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3051. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2299 2122. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2436 2003. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000868 0.000000109 0.000000229 2 9 -0.000001186 -0.000001348 0.000000585 3 9 -0.000001257 -0.000000016 -0.000000485 4 8 0.000000074 -0.000000012 0.000000052 5 1 0.000000100 -0.000000317 0.000000296 6 7 -0.000000825 0.000000299 -0.000000534 7 7 -0.000001104 0.000000332 -0.000000683 8 7 -0.000000754 0.000000386 -0.000000589 9 7 0.000000387 0.000000130 0.000000042 10 7 0.000001594 0.000000330 0.000000346 11 6 -0.000001218 0.000000278 -0.000000664 12 6 -0.000000339 0.000000356 -0.000000397 13 6 -0.000000488 0.000000413 -0.000000500 14 6 -0.000000324 0.000000016 -0.000000155 15 6 -0.000000772 -0.000000347 -0.000000006 16 6 -0.000000780 -0.000000687 0.000000232 17 6 -0.000001189 -0.000001013 0.000000346 18 6 -0.000001592 -0.000001007 0.000000201 19 6 -0.000001621 -0.000000751 -0.000000081 20 6 -0.000001203 -0.000000308 -0.000000179 21 6 -0.000000173 0.000000096 -0.000000176 22 6 0.000000272 0.000000074 0.000000059 23 6 0.000001170 0.000000154 0.000000319 24 6 0.000000877 0.000000147 0.000000248 25 6 0.000001020 0.000000209 0.000000223 26 6 0.000001533 0.000000255 0.000000378 27 6 0.000001673 0.000000298 0.000000409 28 6 0.000001326 0.000000261 0.000000285 29 6 0.000000820 0.000000205 0.000000160 30 6 0.000000677 0.000000158 0.000000110 31 6 0.000001466 0.000000302 0.000000333 32 1 -0.000001569 0.000000218 -0.000000760 33 1 -0.000000040 0.000000399 -0.000000325 34 1 -0.000000472 -0.000000707 0.000000366 35 1 -0.000001911 -0.000001320 0.000000304 36 1 -0.000000463 0.000000104 -0.000000242 37 1 0.000001567 0.000000161 0.000000458 38 1 0.000001814 0.000000276 0.000000474 39 1 0.000002070 0.000000333 0.000000524 40 1 0.000000540 0.000000190 0.000000058 41 1 0.000000287 0.000000131 0.000000004 42 1 -0.000000742 0.000000530 -0.000000690 43 1 -0.000000112 0.000000682 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002070 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000013 Search for a local minimum. Step number 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 42 DE= 3.82D-11 DEPred=-1.76D-12 R=-2.17D+01 Trust test=-2.17D+01 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00073 0.00277 0.00439 0.00482 0.00671 Eigenvalues --- 0.01179 0.01510 0.01544 0.01698 0.01799 Eigenvalues --- 0.01827 0.01868 0.01885 0.02036 0.02073 Eigenvalues --- 0.02075 0.02100 0.02138 0.02143 0.02178 Eigenvalues --- 0.02180 0.02190 0.02210 0.02216 0.02250 Eigenvalues --- 0.02313 0.02390 0.02461 0.02484 0.02527 Eigenvalues --- 0.02546 0.03126 0.04475 0.04752 0.05026 Eigenvalues --- 0.05528 0.06276 0.06570 0.07133 0.07383 Eigenvalues --- 0.07753 0.08374 0.09402 0.12121 0.12726 Eigenvalues --- 0.15247 0.15730 0.15835 0.15929 0.15949 Eigenvalues --- 0.15990 0.16003 0.16005 0.16041 0.16131 Eigenvalues --- 0.16261 0.16497 0.18927 0.21011 0.22028 Eigenvalues --- 0.22535 0.22964 0.23021 0.23599 0.23698 Eigenvalues --- 0.23932 0.24245 0.24497 0.24805 0.24959 Eigenvalues --- 0.25057 0.25162 0.25539 0.25867 0.26380 Eigenvalues --- 0.27468 0.28766 0.32125 0.33358 0.34332 Eigenvalues --- 0.34396 0.34804 0.34959 0.35223 0.35327 Eigenvalues --- 0.35366 0.35391 0.35449 0.35551 0.35766 Eigenvalues --- 0.35837 0.35969 0.36462 0.37035 0.40142 Eigenvalues --- 0.40468 0.40828 0.41276 0.41876 0.42482 Eigenvalues --- 0.43318 0.44356 0.44800 0.45545 0.45981 Eigenvalues --- 0.46395 0.46609 0.46767 0.47374 0.48811 Eigenvalues --- 0.49279 0.50840 0.51670 0.52314 0.52423 Eigenvalues --- 0.53540 0.54435 0.55212 0.56742 0.57375 Eigenvalues --- 0.60123 0.66407 1.27049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.27209168D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.27549681D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 -0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94745 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 -0.00000 0.00000 -0.00000 -0.00000 0.00259 D9 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D10 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D11 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10614 0.00000 0.00000 0.00000 0.00000 -3.10613 D14 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D15 -3.13328 -0.00000 0.00000 -0.00000 -0.00000 -3.13328 D16 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D17 -3.13540 -0.00000 0.00000 -0.00000 -0.00000 -3.13540 D18 3.10391 -0.00000 0.00000 -0.00000 -0.00000 3.10391 D19 -0.03817 0.00000 0.00000 0.00000 0.00000 -0.03817 D20 1.78261 -0.00000 0.00000 0.00000 0.00000 1.78261 D21 -0.33255 0.00000 0.00000 0.00000 0.00000 -0.33255 D22 -2.41130 0.00000 0.00000 0.00000 0.00000 -2.41130 D23 -1.31030 -0.00000 0.00000 -0.00000 -0.00000 -1.31030 D24 2.85773 -0.00000 0.00000 -0.00000 -0.00000 2.85773 D25 0.77898 -0.00000 0.00000 -0.00000 -0.00000 0.77898 D26 0.00948 -0.00000 0.00000 -0.00000 -0.00000 0.00948 D27 -3.08130 -0.00000 0.00000 -0.00000 -0.00000 -3.08130 D28 -0.00991 0.00000 0.00000 0.00000 0.00000 -0.00991 D29 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 0.00000 0.00000 0.00000 0.00000 1.14578 D31 -0.96697 0.00000 0.00000 0.00000 0.00000 -0.96697 D32 -3.01076 0.00000 0.00000 0.00000 0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 0.00000 0.00000 -3.04746 D34 1.12297 0.00000 0.00000 0.00000 0.00000 1.12297 D35 -0.92082 0.00000 0.00000 0.00000 0.00000 -0.92082 D36 -0.95883 -0.00000 0.00000 0.00000 0.00000 -0.95883 D37 -3.07159 0.00000 0.00000 0.00000 0.00000 -3.07158 D38 1.16781 0.00000 0.00000 0.00000 0.00000 1.16782 D39 -0.04701 -0.00000 0.00000 0.00000 0.00000 -0.04701 D40 -3.12787 -0.00000 0.00000 0.00000 0.00000 -3.12787 D41 1.99656 0.00000 0.00000 0.00000 0.00000 1.99656 D42 -1.08430 0.00000 0.00000 0.00000 0.00000 -1.08429 D43 -2.17980 0.00000 0.00000 0.00000 0.00000 -2.17980 D44 1.02253 -0.00000 0.00000 0.00000 0.00000 1.02253 D45 0.09483 -0.00000 0.00000 -0.00000 -0.00000 0.09482 D46 -3.03372 0.00000 0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96088 -0.00000 0.00000 -0.00001 -0.00001 -1.96088 D48 1.19377 -0.00000 0.00000 -0.00000 -0.00000 1.19376 D49 2.22411 -0.00000 0.00000 -0.00001 -0.00001 2.22410 D50 -0.90444 -0.00000 0.00000 -0.00000 -0.00000 -0.90444 D51 -3.10619 -0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 -0.00000 0.00000 -0.00000 -0.00000 -0.03186 D53 -0.02331 -0.00000 0.00000 0.00000 0.00000 -0.02331 D54 3.05102 0.00000 0.00000 -0.00000 -0.00000 3.05102 D55 0.06023 0.00000 0.00000 0.00000 0.00000 0.06023 D56 -3.12382 0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 -0.00000 0.00000 -0.00000 -0.00000 -3.02156 D58 0.07757 0.00000 0.00000 0.00000 0.00000 0.07757 D59 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 0.00000 0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09826 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08473 D72 -3.11445 0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 0.00000 0.00000 -0.00000 -0.00000 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 -3.08220 -0.00000 0.00000 -0.00004 -0.00004 -3.08224 D80 0.05957 -0.00000 0.00000 -0.00003 -0.00003 0.05953 D81 0.07056 -0.00000 0.00000 -0.00004 -0.00004 0.07053 D82 -3.07085 -0.00000 0.00000 -0.00004 -0.00004 -3.07089 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D85 0.00256 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00000 -0.00000 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D88 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 0.00000 0.00000 0.00000 0.00000 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.493371D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196458 5.350185 7.723163 2 9 0 -0.349446 7.412019 1.489286 3 9 0 2.971399 10.154753 4.811132 4 8 0 2.745328 5.923759 5.047996 5 1 0 1.798640 5.737161 4.995732 6 7 0 5.143335 6.097624 1.608020 7 7 0 4.904020 8.155730 2.515007 8 7 0 4.750552 7.200116 3.456641 9 7 0 1.891746 7.720056 8.748354 10 7 0 -0.117113 9.163177 15.934880 11 6 0 5.137801 7.444186 1.428350 12 6 0 4.891396 5.983105 2.897801 13 6 0 4.430263 7.545458 4.817258 14 6 0 2.935072 7.315245 5.140265 15 6 0 2.024677 8.095432 4.133450 16 6 0 1.202127 7.392407 3.247973 17 6 0 0.435208 8.101033 2.335408 18 6 0 0.406684 9.497936 2.326279 19 6 0 1.253110 10.175407 3.178927 20 6 0 2.059717 9.487335 4.041070 21 6 0 2.584437 7.837523 6.475202 22 6 0 2.216614 7.116233 7.597412 23 6 0 1.753643 5.498226 9.345099 24 6 0 1.639259 6.840775 9.727414 25 6 0 1.264653 7.316666 11.067936 26 6 0 1.062188 6.429261 12.132865 27 6 0 0.706572 6.900057 13.386404 28 6 0 0.548773 8.276654 13.592378 29 6 0 0.751128 9.173231 12.534597 30 6 0 1.106037 8.692036 11.285537 31 6 0 0.181522 8.766097 14.884551 32 1 0 5.317175 7.915522 0.471499 33 1 0 4.802900 5.067310 3.463994 34 1 0 1.185821 6.309761 3.205645 35 1 0 -0.324377 9.998839 1.692564 36 1 0 2.602160 8.914916 6.603879 37 1 0 1.589028 4.616058 9.948807 38 1 0 1.184997 5.360337 11.995454 39 1 0 0.551812 6.208743 14.207453 40 1 0 0.628666 10.238497 12.697455 41 1 0 1.264272 9.377139 10.460281 42 1 0 4.686271 8.593316 4.959625 43 1 0 5.020481 6.926679 5.497955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042301 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783323 4.440111 4.574337 0.966317 0.000000 6 N 6.829181 5.649103 5.606918 4.196915 4.774255 7 N 6.505909 5.404082 3.606010 4.007203 4.652618 8 N 5.305549 5.470408 3.705390 2.860493 3.636320 9 N 2.600030 7.603413 4.753432 4.200944 4.245317 10 N 9.344721 14.553203 11.587057 11.713737 11.622076 11 C 7.256790 5.487679 4.845997 4.597549 5.175919 12 C 5.563039 5.611785 4.974924 3.038498 3.745256 13 C 4.272399 5.825703 2.989438 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522381 3.618717 2.365658 2.464122 2.521124 16 C 5.018634 2.345366 3.633778 2.788992 2.479986 17 C 6.300561 1.344003 4.096247 4.175561 3.811058 18 C 7.038003 2.371358 3.630932 5.064755 4.817360 19 C 6.694980 3.613777 2.370029 4.878181 4.826636 20 C 5.540083 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800696 2.878962 2.392759 2.686602 22 C 1.770633 6.631844 4.191141 2.863748 2.974102 23 C 1.687803 8.354602 6.612339 4.430532 4.356157 24 C 2.559170 8.493999 6.076749 4.895024 4.861294 25 C 3.990340 9.714162 7.079217 6.353917 6.296954 26 C 4.679364 10.781665 8.433988 7.299580 7.208331 27 C 6.057571 11.954861 9.447634 8.639371 8.540979 28 C 6.762157 12.167137 9.300895 9.130577 9.050608 29 C 6.313046 11.238862 8.095980 8.401493 8.350948 30 C 5.004747 9.986161 6.894711 7.018373 6.983741 31 C 8.186202 13.473997 10.544456 10.555085 10.467964 32 H 8.300992 5.779273 5.417494 5.614788 6.131397 33 H 5.001408 5.995314 5.572365 2.734258 3.438095 34 H 4.727594 2.553018 4.533193 2.444446 1.976823 35 H 8.020768 2.594916 4.540035 6.106414 5.794827 36 H 3.758284 6.093417 2.210763 3.374654 3.651014 37 H 2.421034 9.118035 7.680091 5.202409 5.082692 38 H 4.390402 10.814041 8.819985 7.142776 7.036665 39 H 6.744479 12.806714 10.474553 9.422759 9.307673 40 H 7.148227 11.600376 8.227363 9.033905 8.997077 41 H 4.957534 9.324405 5.952465 6.588792 6.587585 42 H 4.934998 6.228736 2.323988 3.301757 4.061691 43 H 3.925810 6.718712 3.884704 2.526783 3.470942 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011834 6.936729 6.036997 0.000000 10 N 15.566914 14.363833 13.537142 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524446 12 C 1.319137 2.206125 1.346571 6.800285 14.323528 13 C 3.592200 2.428422 1.439835 4.682742 12.120114 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482751 3.303575 2.947890 4.632053 12.041640 16 C 4.460832 3.850183 3.559752 5.553118 12.877640 17 C 5.168094 4.472754 4.548737 6.587300 13.652064 18 C 5.874851 4.697145 5.042508 6.827101 13.622792 19 C 5.850633 4.224811 4.600172 6.120059 12.869206 20 C 5.188311 3.491719 3.579598 5.030905 12.095717 21 C 5.767553 4.600529 3.769623 2.379251 9.926793 22 C 6.743595 5.842392 4.855293 1.339705 8.896607 23 C 8.468275 7.977302 6.822890 2.304714 7.768964 24 C 8.874422 8.025371 7.009412 1.339942 6.856459 25 C 10.296613 9.332824 8.372388 2.436479 5.385724 26 C 11.293277 10.499693 9.459129 3.716078 4.829116 27 C 12.611863 11.721030 10.725857 4.856804 3.506407 28 C 13.018564 11.903400 11.024837 5.057464 2.591648 29 C 12.171315 10.893759 10.114240 4.212880 3.509397 30 C 10.802087 9.572591 8.763557 2.828318 4.830575 31 C 14.422435 13.254439 12.406671 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437892 33 H 2.149903 3.232512 2.133460 6.590625 14.018047 34 H 4.273093 4.208276 3.682803 5.762715 13.110036 35 H 6.717328 5.604427 6.058030 7.738748 14.268317 36 H 6.273221 4.753293 4.178664 2.555611 9.722327 37 H 9.186776 8.875800 7.669472 3.341785 7.708455 38 H 11.140503 10.560503 9.434474 4.075712 5.628157 39 H 13.410449 12.627183 11.584136 5.820761 3.487140 40 H 12.669042 11.238274 10.564769 4.851115 3.491907 41 H 10.206119 8.824226 8.120625 2.463806 5.650243 42 H 4.203646 2.493000 2.050390 4.788154 11.993892 43 H 3.979199 3.228329 2.077160 4.580777 11.845935 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175311 3.769195 2.560646 1.565627 0.000000 16 C 4.336270 3.964777 3.592623 2.567064 1.398178 17 C 4.834106 4.965835 4.735895 3.838490 2.399875 18 C 5.235230 5.726545 5.119212 4.367540 2.801926 19 C 5.061117 5.558017 4.437912 3.854396 2.415104 20 C 4.524971 4.648129 3.161146 2.586977 1.395405 21 C 5.669665 4.643138 2.498231 1.475729 2.421498 22 C 6.833609 5.524924 3.579628 2.567754 3.604817 23 C 8.826902 7.186672 5.644183 4.730535 5.829256 24 C 9.026536 7.612858 5.691741 4.790218 5.745881 25 C 10.389376 9.037851 7.010308 6.158537 7.019345 26 C 11.499014 10.007413 8.130679 7.293087 8.227585 27 C 12.764283 11.329800 9.365505 8.552041 9.422499 28 C 13.027499 11.768293 9.623063 8.834984 9.575095 29 C 12.065703 10.962963 8.703045 7.930817 8.565211 30 C 10.722704 9.592777 7.362321 6.557842 7.235482 31 C 14.400747 13.176121 10.995098 10.229278 10.928550 32 H 1.081618 3.130889 4.450751 5.275617 4.927758 33 H 3.147307 1.080318 2.848051 3.369255 4.163678 34 H 4.479268 3.732662 3.827617 2.795287 2.180166 35 H 6.035847 6.692011 6.195917 5.450901 3.885735 36 H 5.947993 5.250822 2.899895 2.193614 2.666095 37 H 9.653511 7.905134 6.556432 5.676224 6.790744 38 H 11.473045 9.843400 8.175146 7.340166 8.366416 39 H 13.633161 12.115739 10.247193 9.440242 10.354442 40 H 12.455247 11.502715 9.154349 8.424727 8.937772 41 H 10.015802 9.048016 6.724750 5.945212 6.499983 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538914 4.671886 4.971232 4.254828 2.987007 22 C 4.474715 5.641979 6.060793 5.459845 4.277185 23 C 6.408357 7.592670 8.189983 7.755529 6.643748 24 C 6.517556 7.594718 7.959682 7.358775 6.286141 25 C 7.820579 8.806830 9.050448 8.391007 7.397349 26 C 8.938039 9.958820 10.296387 9.707887 8.707699 27 C 10.162469 11.119375 11.365091 10.734021 9.790826 28 C 10.402667 11.258912 11.332992 10.608549 9.745572 29 C 9.466579 10.260257 10.219287 9.422574 8.599480 30 C 8.142525 8.994671 9.022576 8.242521 7.350123 31 C 11.761744 12.569315 12.581594 11.838754 11.028549 32 H 4.991601 5.228975 5.482442 5.380881 5.081680 33 H 4.291655 5.436351 6.344411 6.226951 5.233993 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843335 3.890896 2.681398 37 H 7.263537 8.452230 9.128724 8.766440 7.671521 38 H 8.980424 10.069264 10.546016 10.045929 9.003859 39 H 11.042381 12.022472 12.328916 11.741152 10.787877 40 H 9.885434 10.581975 10.399952 9.539198 8.805972 41 H 7.480669 8.266157 8.179978 7.324989 6.469246 42 H 4.063396 5.019999 5.105655 4.178575 2.922635 43 H 4.456360 5.692587 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470987 0.000000 26 C 6.025744 4.730218 3.019367 2.507698 1.400912 27 C 7.222876 5.986601 4.403821 3.776458 2.420808 28 C 7.415588 6.329919 5.216392 4.264840 2.794077 29 C 6.470038 5.545690 4.968258 3.756249 2.421082 30 C 5.104428 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620882 5.694553 4.223811 32 H 6.596848 7.812234 9.863208 10.017690 11.360724 33 H 4.654356 5.288866 6.638603 7.237695 8.683244 34 H 3.870425 4.582636 6.218835 6.559043 7.926896 35 H 6.000509 7.045090 9.117839 8.853703 9.880115 36 H 1.085194 2.090698 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210319 4.846666 2.714176 2.746281 2.166531 39 H 8.159179 6.876608 5.058826 4.653253 3.404733 40 H 6.950262 6.187127 5.913884 4.624603 3.405423 41 H 4.471476 3.770234 4.065597 2.666618 2.148207 42 H 2.699241 3.903704 6.116557 5.923470 7.116795 43 H 2.778302 3.507894 5.245305 5.415567 6.729266 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502054 13.750768 13.965155 12.959512 11.630997 33 H 9.539243 10.890046 11.444721 10.749478 9.379871 34 H 8.928876 10.209113 10.590501 9.768201 8.424147 35 H 11.120447 12.141302 12.055450 10.926482 9.786673 36 H 6.254573 7.324995 7.311832 6.218236 4.919958 37 H 2.887105 4.220481 5.268558 5.306243 4.316680 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323010 9.471839 9.578287 8.555808 7.269456 43 H 7.741934 8.991004 9.345495 8.531629 7.206626 31 32 33 34 35 31 C 0.000000 32 H 15.324311 0.000000 33 H 12.863409 4.163150 0.000000 34 H 11.976605 5.207890 3.833235 0.000000 35 H 13.259115 6.136638 7.331228 4.263732 0.000000 36 H 8.628509 6.780574 5.431961 4.510082 5.818980 37 H 6.600415 10.705368 7.251579 6.964297 10.039970 38 H 4.577450 12.506215 9.271510 8.840936 11.399274 39 H 2.671262 14.638929 11.610191 11.020524 13.105533 40 H 2.674189 13.298584 11.376388 10.287849 11.048682 41 H 4.595639 10.878332 8.946761 7.876846 8.932143 42 H 10.900770 4.582654 3.831870 4.532573 6.144573 43 H 10.719476 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611540 2.214940 0.000000 39 H 8.327163 4.663532 2.452276 0.000000 40 H 6.540506 6.331602 4.959713 4.304058 0.000000 41 H 4.107971 4.799475 4.300900 4.958592 2.480097 42 H 2.674045 7.092491 8.497880 10.406838 8.890714 43 H 3.320306 6.076505 7.705962 9.815283 9.060296 41 42 43 41 H 0.000000 42 H 6.525463 0.000000 43 H 6.688687 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169515 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4942269631 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000035 -0.000020 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3399. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1895 1852. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3399. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2837 1371. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000827 0.000000111 0.000000259 2 9 -0.000001189 -0.000001350 0.000000585 3 9 -0.000001247 -0.000000008 -0.000000487 4 8 0.000000097 -0.000000049 0.000000032 5 1 0.000000097 -0.000000318 0.000000288 6 7 -0.000000679 0.000000271 -0.000000511 7 7 -0.000001259 0.000000297 -0.000000712 8 7 -0.000000548 0.000000348 -0.000000521 9 7 0.000000383 0.000000107 0.000000041 10 7 0.000001599 0.000000327 0.000000344 11 6 -0.000001202 0.000000301 -0.000000659 12 6 -0.000000582 0.000000392 -0.000000458 13 6 -0.000000463 0.000000461 -0.000000488 14 6 -0.000000342 0.000000064 -0.000000143 15 6 -0.000000761 -0.000000384 0.000000006 16 6 -0.000000787 -0.000000673 0.000000228 17 6 -0.000001188 -0.000001007 0.000000343 18 6 -0.000001605 -0.000001072 0.000000170 19 6 -0.000001623 -0.000000639 -0.000000073 20 6 -0.000001207 -0.000000346 -0.000000162 21 6 -0.000000173 0.000000041 -0.000000113 22 6 0.000000322 0.000000123 0.000000041 23 6 0.000001182 0.000000151 0.000000316 24 6 0.000000828 0.000000167 0.000000211 25 6 0.000001045 0.000000197 0.000000235 26 6 0.000001543 0.000000259 0.000000364 27 6 0.000001692 0.000000326 0.000000417 28 6 0.000001328 0.000000259 0.000000278 29 6 0.000000795 0.000000196 0.000000170 30 6 0.000000671 0.000000156 0.000000112 31 6 0.000001464 0.000000299 0.000000315 32 1 -0.000001557 0.000000214 -0.000000768 33 1 -0.000000044 0.000000399 -0.000000316 34 1 -0.000000471 -0.000000704 0.000000368 35 1 -0.000001914 -0.000001314 0.000000299 36 1 -0.000000464 0.000000093 -0.000000249 37 1 0.000001581 0.000000165 0.000000470 38 1 0.000001832 0.000000270 0.000000461 39 1 0.000002079 0.000000333 0.000000523 40 1 0.000000531 0.000000185 0.000000053 41 1 0.000000273 0.000000130 -0.000000001 42 1 -0.000000730 0.000000536 -0.000000691 43 1 -0.000000134 0.000000686 -0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000017 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 43 DE= -1.82D-11 DEPred=-2.49D-12 R= 7.30D+00 Trust test= 7.30D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00078 0.00273 0.00445 0.00473 0.00667 Eigenvalues --- 0.01178 0.01506 0.01540 0.01695 0.01798 Eigenvalues --- 0.01828 0.01853 0.01922 0.02037 0.02072 Eigenvalues --- 0.02075 0.02093 0.02138 0.02143 0.02177 Eigenvalues --- 0.02180 0.02189 0.02210 0.02216 0.02245 Eigenvalues --- 0.02310 0.02390 0.02461 0.02484 0.02527 Eigenvalues --- 0.02560 0.03120 0.04469 0.04744 0.05025 Eigenvalues --- 0.05530 0.06285 0.06573 0.07117 0.07372 Eigenvalues --- 0.07747 0.08373 0.09397 0.12093 0.12737 Eigenvalues --- 0.15252 0.15731 0.15838 0.15928 0.15948 Eigenvalues --- 0.15989 0.16003 0.16005 0.16039 0.16135 Eigenvalues --- 0.16263 0.16496 0.18918 0.21027 0.22026 Eigenvalues --- 0.22532 0.22960 0.23017 0.23607 0.23714 Eigenvalues --- 0.23933 0.24249 0.24506 0.24798 0.24968 Eigenvalues --- 0.25060 0.25159 0.25536 0.25869 0.26374 Eigenvalues --- 0.27441 0.28784 0.32099 0.33363 0.34336 Eigenvalues --- 0.34403 0.34814 0.34960 0.35226 0.35327 Eigenvalues --- 0.35367 0.35392 0.35448 0.35551 0.35768 Eigenvalues --- 0.35839 0.35969 0.36467 0.37089 0.40153 Eigenvalues --- 0.40467 0.40817 0.41280 0.41879 0.42480 Eigenvalues --- 0.43303 0.44327 0.44789 0.45541 0.45974 Eigenvalues --- 0.46400 0.46607 0.46775 0.47310 0.48810 Eigenvalues --- 0.49281 0.50797 0.51671 0.52326 0.52431 Eigenvalues --- 0.53550 0.54430 0.55188 0.56742 0.57290 Eigenvalues --- 0.60114 0.66394 1.27039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-6.84493619D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.77448200D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53168 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 -0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 -0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 -0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 -0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 -0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 -0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 -0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 -0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 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0.00000 0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96698 D32 -3.01076 -0.00000 0.00000 -0.00001 -0.00001 -3.01076 D33 -3.04746 -0.00000 0.00000 -0.00000 -0.00000 -3.04747 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 -0.00000 0.00000 -0.00001 -0.00001 -0.92082 D36 -0.95883 -0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 -0.00000 -0.00000 -3.07159 D38 1.16782 -0.00000 0.00000 -0.00001 -0.00001 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04701 D40 -3.12787 0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08429 -0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 -0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 -0.00000 0.00000 -0.00000 -0.00000 1.02252 D45 0.09482 0.00000 0.00000 0.00001 0.00001 0.09483 D46 -3.03372 0.00000 0.00000 0.00000 0.00000 -3.03372 D47 -1.96088 0.00000 0.00000 0.00001 0.00001 -1.96087 D48 1.19376 0.00000 0.00000 0.00001 0.00001 1.19377 D49 2.22410 0.00000 0.00000 0.00001 0.00001 2.22411 D50 -0.90444 0.00000 0.00000 0.00001 0.00001 -0.90444 D51 -3.10619 0.00000 0.00000 0.00000 0.00000 -3.10619 D52 -0.03186 0.00000 0.00000 0.00000 0.00000 -0.03186 D53 -0.02331 0.00000 0.00000 -0.00000 -0.00000 -0.02331 D54 3.05102 0.00000 0.00000 -0.00000 -0.00000 3.05102 D55 0.06023 0.00000 0.00000 -0.00000 -0.00000 0.06023 D56 -3.12382 -0.00000 0.00000 -0.00000 -0.00000 -3.12382 D57 -3.02156 0.00000 0.00000 -0.00000 -0.00000 -3.02156 D58 0.07757 -0.00000 0.00000 -0.00000 -0.00000 0.07757 D59 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 0.00000 0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 0.00000 0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D63 -3.10828 -0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09826 0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 -0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 -0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08473 0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 -0.00001 -0.00001 -3.11445 D73 -3.06971 0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 0.00000 0.00000 -0.00000 -0.00000 0.01430 D75 0.00585 -0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 0.00001 0.00001 -3.12784 D78 0.00313 0.00000 0.00000 0.00000 0.00000 0.00314 D79 -3.08224 0.00000 0.00000 0.00006 0.00006 -3.08218 D80 0.05953 0.00000 0.00000 0.00005 0.00005 0.05959 D81 0.07053 0.00000 0.00000 0.00006 0.00006 0.07058 D82 -3.07089 0.00000 0.00000 0.00006 0.00006 -3.07083 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00000 0.00000 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00257 D86 -3.13376 0.00000 0.00000 0.00001 0.00001 -3.13375 D87 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.314155D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196437 5.350188 7.723158 2 9 0 -0.349430 7.412048 1.489258 3 9 0 2.971403 10.154757 4.811136 4 8 0 2.745304 5.923764 5.047992 5 1 0 1.798615 5.737172 4.995725 6 7 0 5.143336 6.097600 1.608037 7 7 0 4.904029 8.155710 2.515015 8 7 0 4.750547 7.200101 3.456651 9 7 0 1.891736 7.720059 8.748353 10 7 0 -0.117095 9.163164 15.934891 11 6 0 5.137814 7.444161 1.428363 12 6 0 4.891386 5.983087 2.897816 13 6 0 4.430252 7.545451 4.817264 14 6 0 2.935057 7.315249 5.140263 15 6 0 2.024675 8.095442 4.133442 16 6 0 1.202129 7.392424 3.247958 17 6 0 0.435221 8.101056 2.335387 18 6 0 0.406706 9.497959 2.326259 19 6 0 1.253129 10.175424 3.178916 20 6 0 2.059724 9.487346 4.041065 21 6 0 2.584421 7.837527 6.475200 22 6 0 2.216598 7.116236 7.597410 23 6 0 1.753630 5.498229 9.345096 24 6 0 1.639252 6.840777 9.727413 25 6 0 1.264652 7.316666 11.067938 26 6 0 1.062256 6.429263 12.132882 27 6 0 0.706645 6.900056 13.386423 28 6 0 0.548782 8.276648 13.592384 29 6 0 0.751070 9.173223 12.534588 30 6 0 1.105975 8.692031 11.285527 31 6 0 0.181536 8.766087 14.884560 32 1 0 5.317200 7.915492 0.471510 33 1 0 4.802878 5.067295 3.464012 34 1 0 1.185816 6.309778 3.205628 35 1 0 -0.324345 9.998867 1.692537 36 1 0 2.602147 8.914919 6.603878 37 1 0 1.589010 4.616061 9.948803 38 1 0 1.185119 5.360344 11.995480 39 1 0 0.551939 6.208743 14.207484 40 1 0 0.628559 10.238484 12.697437 41 1 0 1.264159 9.377132 10.460259 42 1 0 4.686265 8.593308 4.959629 43 1 0 5.020462 6.926671 5.497968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042315 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790476 4.945397 4.243645 0.000000 5 H 2.783327 4.440114 4.574337 0.966317 0.000000 6 N 6.829168 5.649103 5.606930 4.196911 4.774253 7 N 6.505902 5.404076 3.606024 4.007200 4.652617 8 N 5.305538 5.470404 3.705398 2.860490 3.636318 9 N 2.600030 7.603431 4.753431 4.200944 4.245319 10 N 9.344719 14.553237 11.587061 11.713736 11.622079 11 C 7.256781 5.487676 4.846011 4.597546 5.175918 12 C 5.563023 5.611783 4.974933 3.038493 3.745253 13 C 4.272391 5.825700 2.989441 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522386 3.618717 2.365658 2.464122 2.521125 16 C 5.018644 2.345366 3.633778 2.788992 2.479988 17 C 6.300573 1.344003 4.096247 4.175561 3.811061 18 C 7.038015 2.371358 3.630932 5.064755 4.817362 19 C 6.694988 3.613777 2.370029 4.878181 4.826637 20 C 5.540087 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800701 2.878961 2.392759 2.686602 22 C 1.770634 6.631856 4.191141 2.863748 2.974103 23 C 1.687803 8.354625 6.612338 4.430530 4.356162 24 C 2.559170 8.494021 6.076748 4.895022 4.861298 25 C 3.990339 9.714189 7.079218 6.353916 6.296958 26 C 4.679363 10.781718 8.433985 7.299578 7.208344 27 C 6.057570 11.954914 9.447632 8.639370 8.540991 28 C 6.762156 12.167168 9.300898 9.130575 9.050612 29 C 6.313045 11.238868 8.095987 8.401492 8.350944 30 C 5.004747 9.986162 6.894717 7.018372 6.983735 31 C 8.186201 13.474030 10.544460 10.555084 10.467968 32 H 8.300984 5.779270 5.417511 5.614785 6.131397 33 H 5.001388 5.995314 5.572370 2.734253 3.438091 34 H 4.727604 2.553019 4.533193 2.444446 1.976827 35 H 8.020782 2.594916 4.540035 6.106414 5.794830 36 H 3.758284 6.093420 2.210762 3.374653 3.651013 37 H 2.421034 9.118059 7.680090 5.202408 5.082697 38 H 4.390399 10.814113 8.819978 7.142773 7.036687 39 H 6.744478 12.806783 10.474549 9.422757 9.307690 40 H 7.148226 11.600366 8.227373 9.033905 8.997067 41 H 4.957534 9.324381 5.952476 6.588791 6.587570 42 H 4.934994 6.228730 2.323989 3.301758 4.061691 43 H 3.925797 6.718712 3.884703 2.526785 3.470944 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011828 6.936729 6.036992 0.000000 10 N 15.566906 14.363834 13.537135 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524445 12 C 1.319137 2.206125 1.346571 6.800276 14.323515 13 C 3.592200 2.428422 1.439835 4.682736 12.120107 14 C 4.340021 3.387500 2.478672 3.777659 11.369011 15 C 4.482755 3.303577 2.947891 4.632061 12.041653 16 C 4.460832 3.850179 3.559749 5.553130 12.877661 17 C 5.168097 4.472751 4.548735 6.587316 13.652092 18 C 5.874858 4.697146 5.042509 6.827117 13.622823 19 C 5.850643 4.224817 4.600176 6.120071 12.869230 20 C 5.188320 3.491727 3.579603 5.030913 12.095732 21 C 5.767553 4.600531 3.769622 2.379251 9.926795 22 C 6.743589 5.842391 4.855288 1.339705 8.896608 23 C 8.468260 7.977295 6.822878 2.304714 7.768961 24 C 8.874411 8.025366 7.009403 1.339942 6.856458 25 C 10.296602 9.332821 8.372379 2.436479 5.385723 26 C 11.293253 10.499676 9.459105 3.716077 4.829116 27 C 12.611841 11.721016 10.725836 4.856804 3.506407 28 C 13.018554 11.903399 11.024830 5.057465 2.591648 29 C 12.171318 10.893771 10.114246 4.212882 3.509397 30 C 10.802091 9.572604 8.763564 2.828321 4.830575 31 C 14.422426 13.254439 12.406663 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437895 33 H 2.149903 3.232512 2.133461 6.590612 14.018027 34 H 4.273088 4.208268 3.682797 5.762727 13.110054 35 H 6.717333 5.604426 6.058030 7.738768 14.268357 36 H 6.273225 4.753300 4.178667 2.555611 9.722330 37 H 9.186760 8.875791 7.669460 3.341785 7.708449 38 H 11.140467 10.560473 9.434437 4.075709 5.628158 39 H 13.410419 12.627162 11.584106 5.820760 3.487140 40 H 12.669054 11.238297 10.564785 4.851118 3.491907 41 H 10.206134 8.824252 8.120646 2.463811 5.650243 42 H 4.203646 2.493000 2.050390 4.788151 11.993889 43 H 3.979198 3.228328 2.077160 4.580764 11.845917 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318213 3.260436 1.546910 0.000000 15 C 4.175315 3.769197 2.560645 1.565626 0.000000 16 C 4.336268 3.964775 3.592620 2.567064 1.398178 17 C 4.834106 4.965835 4.735893 3.838490 2.399874 18 C 5.235235 5.726548 5.119211 4.367540 2.801926 19 C 5.061127 5.558022 4.437911 3.854396 2.415104 20 C 4.524981 4.648134 3.161146 2.586977 1.395405 21 C 5.669667 4.643135 2.498230 1.475729 2.421501 22 C 6.833607 5.524916 3.579623 2.567754 3.604823 23 C 8.826892 7.186655 5.644173 4.730534 5.829264 24 C 9.026530 7.612844 5.691732 4.790217 5.745889 25 C 10.389372 9.037838 7.010298 6.158537 7.019356 26 C 11.498997 10.007384 8.130654 7.293084 8.227602 27 C 12.764268 11.329773 9.365483 8.552039 9.422516 28 C 13.027497 11.768280 9.623055 8.834984 9.575107 29 C 12.065713 10.962963 8.703052 7.930820 8.565217 30 C 10.722714 9.592778 7.362329 6.557845 7.235485 31 C 14.400745 13.176108 10.995090 10.229279 10.928562 32 H 1.081618 3.130889 4.450751 5.275618 4.927763 33 H 3.147307 1.080318 2.848051 3.369253 4.163679 34 H 4.479261 3.732656 3.827613 2.795287 2.180165 35 H 6.035851 6.692013 6.195915 5.450902 3.885736 36 H 5.947999 5.250823 2.899897 2.193614 2.666096 37 H 9.653500 7.905116 6.556422 5.676223 6.790753 38 H 11.473015 9.843359 8.175107 7.340159 8.366437 39 H 13.633138 12.115705 10.247162 9.440238 10.354463 40 H 12.455267 11.502724 9.154367 8.424733 8.937773 41 H 10.015824 9.048030 6.724774 5.945218 6.499978 42 H 3.740893 3.332626 1.088033 2.175499 2.830992 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538918 4.671890 4.971236 4.254831 2.987009 22 C 4.474725 5.641990 6.060804 5.459853 4.277190 23 C 6.408372 7.592689 8.190001 7.755542 6.643756 24 C 6.517571 7.594738 7.959702 7.358789 6.286149 25 C 7.820597 8.806853 9.050473 8.391025 7.397359 26 C 8.938072 9.958864 10.296431 9.707918 8.707715 27 C 10.162501 11.119419 11.365135 10.734053 9.790843 28 C 10.402686 11.258939 11.333021 10.608571 9.745585 29 C 9.466584 10.260264 10.219297 9.422584 8.599488 30 C 8.142527 8.994674 9.022581 8.242527 7.350128 31 C 11.761764 12.569343 12.581624 11.838778 11.028563 32 H 4.991600 5.228976 5.482449 5.380893 5.081692 33 H 4.291654 5.436352 6.344414 6.226955 5.233997 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142868 1.089472 2.174608 3.385413 36 H 3.942112 4.855714 4.843338 3.890898 2.681400 37 H 7.263553 8.452249 9.128743 8.766454 7.671529 38 H 8.980467 10.069322 10.546072 10.045966 9.003877 39 H 11.042421 12.022527 12.328972 11.741190 10.787897 40 H 9.885429 10.581969 10.399949 9.539199 8.805977 41 H 7.480655 8.266138 8.179962 7.324981 6.469244 42 H 4.063391 5.019994 5.105650 4.178571 2.922633 43 H 4.456360 5.692586 6.161007 5.488642 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025741 4.730216 3.019366 2.507698 1.400912 27 C 7.222874 5.986599 4.403819 3.776457 2.420808 28 C 7.415589 6.329920 5.216390 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421081 30 C 5.104432 4.161589 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694552 4.223811 32 H 6.596851 7.812233 9.863200 10.017686 11.360722 33 H 4.654351 5.288854 6.638581 7.237676 8.683225 34 H 3.870428 4.582644 6.218850 6.559058 7.926913 35 H 6.000515 7.045103 9.117861 8.853727 9.880145 36 H 1.085194 2.090697 4.461842 3.871138 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941247 38 H 6.210312 4.846662 2.714176 2.746279 2.166531 39 H 8.159175 6.876606 5.058825 4.653252 3.404733 40 H 6.950268 6.187130 5.913882 4.624603 3.405423 41 H 4.471484 3.770238 4.065595 2.666619 2.148207 42 H 2.699243 3.903702 6.116550 5.923464 7.116789 43 H 2.778297 3.507883 5.245287 5.415548 6.729247 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452039 3.716600 32 H 12.502040 13.750756 13.965155 12.959525 11.631009 33 H 9.539209 10.890013 11.444702 10.749472 9.379866 34 H 8.928908 10.209144 10.590519 9.768205 8.424148 35 H 11.120501 12.141357 12.055486 10.926495 9.786679 36 H 6.254569 7.324993 7.311834 6.218242 4.919964 37 H 2.887104 4.220478 5.268553 5.306237 4.316675 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322986 9.471819 9.578283 8.555821 7.269471 43 H 7.741892 8.990965 9.345476 8.531631 7.206632 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863390 4.163150 0.000000 34 H 11.976623 5.207883 3.833231 0.000000 35 H 13.259153 6.136643 7.331231 4.263732 0.000000 36 H 8.628512 6.780582 5.431959 4.510084 5.818984 37 H 6.600410 10.705359 7.251556 6.964313 10.039993 38 H 4.577451 12.506189 9.271462 8.840980 11.399343 39 H 2.671262 14.638910 11.610150 11.020565 13.105603 40 H 2.674189 13.298607 11.376391 10.287843 11.048678 41 H 4.595639 10.878356 8.946770 7.876831 8.932124 42 H 10.900766 4.582654 3.831871 4.532568 6.144567 43 H 10.719458 5.131383 2.764344 4.509976 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611532 2.214943 0.000000 39 H 8.327159 4.663531 2.452277 0.000000 40 H 6.540515 6.331595 4.959713 4.304059 0.000000 41 H 4.107983 4.799470 4.300900 4.958593 2.480097 42 H 2.674049 7.092485 8.497840 10.406807 8.890740 43 H 3.320303 6.076488 7.705900 9.815232 9.060313 41 42 43 41 H 0.000000 42 H 6.525498 0.000000 43 H 6.688714 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169517 0.0584899 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4938473795 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000054 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 895 532. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2586 1766. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000875 0.000000123 0.000000268 2 9 -0.000001187 -0.000001356 0.000000561 3 9 -0.000001289 -0.000000054 -0.000000509 4 8 0.000000111 0.000000025 0.000000044 5 1 0.000000070 -0.000000311 0.000000305 6 7 -0.000000868 0.000000304 -0.000000563 7 7 -0.000001048 0.000000329 -0.000000710 8 7 -0.000000811 0.000000363 -0.000000612 9 7 0.000000407 0.000000103 0.000000013 10 7 0.000001604 0.000000325 0.000000329 11 6 -0.000001230 0.000000308 -0.000000669 12 6 -0.000000252 0.000000375 -0.000000352 13 6 -0.000000547 0.000000371 -0.000000460 14 6 -0.000000343 0.000000044 -0.000000173 15 6 -0.000000726 -0.000000423 0.000000053 16 6 -0.000000779 -0.000000651 0.000000214 17 6 -0.000001190 -0.000000995 0.000000362 18 6 -0.000001579 -0.000001049 0.000000189 19 6 -0.000001651 -0.000000713 -0.000000097 20 6 -0.000001143 -0.000000280 -0.000000127 21 6 -0.000000177 0.000000096 -0.000000254 22 6 0.000000241 0.000000083 0.000000110 23 6 0.000001169 0.000000178 0.000000272 24 6 0.000000867 0.000000134 0.000000329 25 6 0.000001020 0.000000229 0.000000200 26 6 0.000001548 0.000000274 0.000000325 27 6 0.000001668 0.000000303 0.000000420 28 6 0.000001344 0.000000233 0.000000240 29 6 0.000000819 0.000000221 0.000000167 30 6 0.000000689 0.000000086 0.000000074 31 6 0.000001431 0.000000333 0.000000426 32 1 -0.000001568 0.000000214 -0.000000772 33 1 -0.000000044 0.000000398 -0.000000316 34 1 -0.000000487 -0.000000713 0.000000372 35 1 -0.000001927 -0.000001319 0.000000311 36 1 -0.000000466 0.000000115 -0.000000236 37 1 0.000001565 0.000000156 0.000000450 38 1 0.000001810 0.000000272 0.000000480 39 1 0.000002068 0.000000333 0.000000536 40 1 0.000000536 0.000000195 0.000000066 41 1 0.000000288 0.000000137 0.000000003 42 1 -0.000000728 0.000000536 -0.000000694 43 1 -0.000000090 0.000000669 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000025 Search for a local minimum. Step number 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 44 DE= 1.36D-11 DEPred=-6.31D-12 R=-2.16D+00 Trust test=-2.16D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00072 0.00271 0.00435 0.00483 0.00670 Eigenvalues --- 0.01174 0.01507 0.01541 0.01699 0.01799 Eigenvalues --- 0.01827 0.01855 0.01883 0.02036 0.02073 Eigenvalues --- 0.02075 0.02102 0.02138 0.02143 0.02178 Eigenvalues --- 0.02180 0.02191 0.02210 0.02216 0.02248 Eigenvalues --- 0.02312 0.02391 0.02468 0.02485 0.02527 Eigenvalues --- 0.02544 0.03164 0.04484 0.04753 0.05026 Eigenvalues --- 0.05529 0.06286 0.06574 0.07123 0.07372 Eigenvalues --- 0.07749 0.08374 0.09397 0.12147 0.12723 Eigenvalues --- 0.15247 0.15733 0.15831 0.15931 0.15948 Eigenvalues --- 0.15990 0.16003 0.16005 0.16042 0.16138 Eigenvalues --- 0.16261 0.16496 0.18920 0.20983 0.22028 Eigenvalues --- 0.22539 0.22967 0.23017 0.23591 0.23691 Eigenvalues --- 0.23923 0.24248 0.24517 0.24807 0.24960 Eigenvalues --- 0.25056 0.25170 0.25561 0.25869 0.26390 Eigenvalues --- 0.27473 0.28811 0.32110 0.33373 0.34335 Eigenvalues --- 0.34394 0.34808 0.34960 0.35226 0.35327 Eigenvalues --- 0.35366 0.35390 0.35448 0.35552 0.35769 Eigenvalues --- 0.35839 0.35973 0.36438 0.37049 0.40170 Eigenvalues --- 0.40521 0.40815 0.41282 0.41885 0.42482 Eigenvalues --- 0.43332 0.44345 0.44792 0.45545 0.45945 Eigenvalues --- 0.46392 0.46609 0.46760 0.47352 0.48826 Eigenvalues --- 0.49283 0.50843 0.51659 0.52330 0.52459 Eigenvalues --- 0.53572 0.54438 0.55135 0.56741 0.57338 Eigenvalues --- 0.60115 0.66426 1.27046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-8.91201799D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23967038D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53168 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 -0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 -0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94746 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 -0.00000 0.00000 -0.00000 -0.00000 0.00259 D9 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D10 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D11 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10614 0.00000 0.00000 0.00000 0.00000 -3.10613 D14 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D15 -3.13328 -0.00000 0.00000 -0.00000 -0.00000 -3.13328 D16 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D17 -3.13540 -0.00000 0.00000 -0.00000 -0.00000 -3.13540 D18 3.10391 -0.00000 0.00000 -0.00000 -0.00000 3.10391 D19 -0.03817 0.00000 0.00000 0.00000 0.00000 -0.03817 D20 1.78261 -0.00000 0.00000 -0.00000 -0.00000 1.78261 D21 -0.33255 0.00000 0.00000 -0.00000 -0.00000 -0.33255 D22 -2.41130 0.00000 0.00000 -0.00000 -0.00000 -2.41130 D23 -1.31030 -0.00000 0.00000 -0.00000 -0.00000 -1.31030 D24 2.85773 -0.00000 0.00000 -0.00000 -0.00000 2.85773 D25 0.77898 -0.00000 0.00000 -0.00000 -0.00000 0.77898 D26 0.00948 -0.00000 0.00000 -0.00000 -0.00000 0.00948 D27 -3.08130 -0.00000 0.00000 -0.00000 -0.00000 -3.08130 D28 -0.00991 0.00000 0.00000 0.00000 0.00000 -0.00991 D29 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 0.00000 0.00000 0.00001 0.00001 1.14578 D31 -0.96698 0.00000 0.00000 0.00000 0.00000 -0.96697 D32 -3.01076 0.00000 0.00000 0.00001 0.00001 -3.01076 D33 -3.04747 -0.00000 0.00000 0.00000 0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 0.00000 0.00000 1.12297 D35 -0.92082 0.00000 0.00000 0.00001 0.00001 -0.92082 D36 -0.95883 -0.00000 0.00000 0.00000 0.00000 -0.95883 D37 -3.07159 0.00000 0.00000 0.00000 0.00000 -3.07158 D38 1.16781 0.00000 0.00000 0.00001 0.00001 1.16782 D39 -0.04701 -0.00000 0.00000 0.00000 0.00000 -0.04701 D40 -3.12787 -0.00000 0.00000 0.00000 0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 0.00000 0.00000 1.99656 D42 -1.08430 -0.00000 0.00000 0.00000 0.00000 -1.08429 D43 -2.17980 0.00000 0.00000 0.00000 0.00000 -2.17980 D44 1.02252 -0.00000 0.00000 0.00000 0.00000 1.02253 D45 0.09483 -0.00000 0.00000 -0.00001 -0.00001 0.09482 D46 -3.03372 0.00000 0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96087 -0.00000 0.00000 -0.00001 -0.00001 -1.96088 D48 1.19377 -0.00000 0.00000 -0.00000 -0.00000 1.19376 D49 2.22411 -0.00000 0.00000 -0.00001 -0.00001 2.22410 D50 -0.90444 -0.00000 0.00000 -0.00000 -0.00000 -0.90444 D51 -3.10619 -0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 0.00000 0.00000 -0.00000 -0.00000 -0.03186 D53 -0.02331 -0.00000 0.00000 0.00000 0.00000 -0.02331 D54 3.05102 0.00000 0.00000 0.00000 0.00000 3.05102 D55 0.06023 0.00000 0.00000 0.00000 0.00000 0.06023 D56 -3.12382 0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 -0.00000 0.00000 0.00000 0.00000 -3.02156 D58 0.07757 0.00000 0.00000 0.00000 0.00000 0.07757 D59 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09826 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 0.00000 0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08472 D72 -3.11445 0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 0.00000 0.00000 -0.00000 -0.00000 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 -3.08218 -0.00000 0.00000 -0.00004 -0.00004 -3.08222 D80 0.05959 -0.00000 0.00000 -0.00004 -0.00004 0.05955 D81 0.07058 -0.00000 0.00000 -0.00004 -0.00004 0.07054 D82 -3.07083 -0.00000 0.00000 -0.00004 -0.00004 -3.07087 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D85 0.00257 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00000 -0.00000 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D88 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D90 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 0.00000 0.00000 0.00000 0.00000 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.836545D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196452 5.350186 7.723162 2 9 0 -0.349441 7.412027 1.489280 3 9 0 2.971402 10.154753 4.811133 4 8 0 2.745322 5.923759 5.047995 5 1 0 1.798634 5.737163 4.995731 6 7 0 5.143333 6.097620 1.608022 7 7 0 4.904022 8.155726 2.515010 8 7 0 4.750551 7.200112 3.456643 9 7 0 1.891744 7.720057 8.748354 10 7 0 -0.117109 9.163175 15.934882 11 6 0 5.137803 7.444182 1.428353 12 6 0 4.891394 5.983101 2.897803 13 6 0 4.430261 7.545454 4.817259 14 6 0 2.935069 7.315245 5.140265 15 6 0 2.024677 8.095434 4.133448 16 6 0 1.202128 7.392411 3.247970 17 6 0 0.435212 8.101039 2.335403 18 6 0 0.406690 9.497942 2.326275 19 6 0 1.253116 10.175411 3.178925 20 6 0 2.059720 9.487337 4.041069 21 6 0 2.584433 7.837523 6.475202 22 6 0 2.216610 7.116233 7.597412 23 6 0 1.753639 5.498227 9.345098 24 6 0 1.639257 6.840775 9.727414 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062207 6.429262 12.132870 27 6 0 0.706592 6.900058 13.386410 28 6 0 0.548774 8.276653 13.592379 29 6 0 0.751111 9.173229 12.534593 30 6 0 1.106019 8.692035 11.285534 31 6 0 0.181525 8.766096 14.884553 32 1 0 5.317179 7.915517 0.471501 33 1 0 4.802895 5.067306 3.463996 34 1 0 1.185819 6.309765 3.205641 35 1 0 -0.324369 9.998847 1.692559 36 1 0 2.602158 8.914916 6.603879 37 1 0 1.589022 4.616059 9.948806 38 1 0 1.185031 5.360339 11.995462 39 1 0 0.551847 6.208744 14.207462 40 1 0 0.628635 10.238494 12.697449 41 1 0 1.264240 9.377137 10.460274 42 1 0 4.686271 8.593312 4.959627 43 1 0 5.020477 6.926674 5.497958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042304 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783324 4.440112 4.574337 0.966317 0.000000 6 N 6.829180 5.649101 5.606918 4.196916 4.774255 7 N 6.505908 5.404081 3.606011 4.007203 4.652618 8 N 5.305547 5.470406 3.705390 2.860493 3.636320 9 N 2.600030 7.603417 4.753432 4.200944 4.245317 10 N 9.344720 14.553210 11.587058 11.713737 11.622076 11 C 7.256789 5.487677 4.845997 4.597549 5.175920 12 C 5.563037 5.611784 4.974925 3.038498 3.745257 13 C 4.272397 5.825702 2.989439 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522382 3.618717 2.365658 2.464122 2.521124 16 C 5.018636 2.345366 3.633778 2.788992 2.479986 17 C 6.300564 1.344003 4.096247 4.175561 3.811059 18 C 7.038006 2.371358 3.630932 5.064755 4.817360 19 C 6.694981 3.613777 2.370029 4.878180 4.826636 20 C 5.540083 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800697 2.878962 2.392759 2.686602 22 C 1.770633 6.631847 4.191141 2.863748 2.974102 23 C 1.687803 8.354608 6.612339 4.430531 4.356158 24 C 2.559170 8.494004 6.076748 4.895023 4.861294 25 C 3.990340 9.714168 7.079217 6.353917 6.296955 26 C 4.679364 10.781679 8.433987 7.299579 7.208334 27 C 6.057571 11.954874 9.447633 8.639371 8.540982 28 C 6.762157 12.167144 9.300895 9.130576 9.050609 29 C 6.313046 11.238861 8.095981 8.401493 8.350946 30 C 5.004747 9.986159 6.894712 7.018372 6.983738 31 C 8.186202 13.474004 10.544457 10.555085 10.467965 32 H 8.300991 5.779270 5.417495 5.614788 6.131398 33 H 5.001406 5.995314 5.572365 2.734259 3.438096 34 H 4.727596 2.553019 4.533193 2.444446 1.976824 35 H 8.020771 2.594916 4.540035 6.106414 5.794828 36 H 3.758284 6.093418 2.210763 3.374654 3.651014 37 H 2.421034 9.118040 7.680090 5.202408 5.082693 38 H 4.390401 10.814060 8.819983 7.142776 7.036671 39 H 6.744479 12.806732 10.474551 9.422759 9.307677 40 H 7.148226 11.600371 8.227366 9.033905 8.997074 41 H 4.957534 9.324396 5.952468 6.588792 6.587580 42 H 4.934996 6.228735 2.323989 3.301757 4.061691 43 H 3.925807 6.718712 3.884704 2.526783 3.470942 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011833 6.936729 6.036996 0.000000 10 N 15.566913 14.363832 13.537141 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800284 14.323526 13 C 3.592200 2.428422 1.439835 4.682741 12.120112 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482750 3.303574 2.947889 4.632055 12.041643 16 C 4.460831 3.850182 3.559751 5.553120 12.877645 17 C 5.168093 4.472752 4.548736 6.587303 13.652070 18 C 5.874850 4.697144 5.042507 6.827104 13.622798 19 C 5.850633 4.224811 4.600172 6.120061 12.869211 20 C 5.188311 3.491719 3.579598 5.030907 12.095720 21 C 5.767553 4.600529 3.769623 2.379251 9.926794 22 C 6.743595 5.842392 4.855292 1.339705 8.896607 23 C 8.468273 7.977301 6.822888 2.304714 7.768963 24 C 8.874421 8.025369 7.009411 1.339942 6.856459 25 C 10.296611 9.332823 8.372387 2.436479 5.385724 26 C 11.293272 10.499688 9.459123 3.716078 4.829116 27 C 12.611859 11.721026 10.725852 4.856804 3.506407 28 C 13.018562 11.903399 11.024836 5.057464 2.591648 29 C 12.171317 10.893762 10.114242 4.212881 3.509397 30 C 10.802089 9.572594 8.763560 2.828319 4.830575 31 C 14.422433 13.254439 12.406669 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437891 33 H 2.149903 3.232512 2.133460 6.590624 14.018045 34 H 4.273091 4.208275 3.682802 5.762717 13.110040 35 H 6.717327 5.604426 6.058029 7.738752 14.268325 36 H 6.273222 4.753293 4.178665 2.555611 9.722328 37 H 9.186774 8.875798 7.669470 3.341785 7.708454 38 H 11.140495 10.560495 9.434465 4.075711 5.628158 39 H 13.410443 12.627177 11.584129 5.820761 3.487140 40 H 12.669046 11.238279 10.564774 4.851115 3.491907 41 H 10.206123 8.824232 8.120631 2.463807 5.650243 42 H 4.203646 2.493000 2.050390 4.788153 11.993891 43 H 3.979199 3.228329 2.077160 4.580775 11.845932 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175311 3.769195 2.560646 1.565626 0.000000 16 C 4.336268 3.964776 3.592622 2.567064 1.398178 17 C 4.834104 4.965834 4.735895 3.838490 2.399875 18 C 5.235229 5.726545 5.119212 4.367540 2.801926 19 C 5.061117 5.558017 4.437912 3.854396 2.415104 20 C 4.524971 4.648129 3.161146 2.586977 1.395405 21 C 5.669664 4.643138 2.498231 1.475729 2.421498 22 C 6.833609 5.524924 3.579627 2.567754 3.604818 23 C 8.826900 7.186670 5.644180 4.730535 5.829258 24 C 9.026535 7.612856 5.691739 4.790218 5.745883 25 C 10.389375 9.037850 7.010305 6.158537 7.019348 26 C 11.499010 10.007407 8.130672 7.293086 8.227589 27 C 12.764279 11.329795 9.365500 8.552040 9.422503 28 C 13.027499 11.768291 9.623062 8.834984 9.575098 29 C 12.065705 10.962965 8.703048 7.930818 8.565212 30 C 10.722706 9.592779 7.362323 6.557843 7.235482 31 C 14.400746 13.176119 10.995096 10.229278 10.928553 32 H 1.081618 3.130889 4.450751 5.275616 4.927757 33 H 3.147307 1.080318 2.848051 3.369255 4.163678 34 H 4.479267 3.732661 3.827616 2.795287 2.180166 35 H 6.035846 6.692010 6.195917 5.450901 3.885735 36 H 5.947993 5.250823 2.899896 2.193614 2.666095 37 H 9.653509 7.905132 6.556429 5.676224 6.790746 38 H 11.473038 9.843391 8.175135 7.340165 8.366421 39 H 13.633155 12.115732 10.247185 9.440241 10.354448 40 H 12.455252 11.502719 9.154355 8.424729 8.937771 41 H 10.015807 9.048021 6.724757 5.945213 6.499981 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538915 4.671887 4.971232 4.254828 2.987007 22 C 4.474717 5.641981 6.060795 5.459846 4.277186 23 C 6.408360 7.592675 8.189986 7.755532 6.643750 24 C 6.517559 7.594722 7.959687 7.358777 6.286143 25 C 7.820583 8.806835 9.050453 8.391010 7.397351 26 C 8.938047 9.958831 10.296398 9.707894 8.707703 27 C 10.162477 11.119386 11.365101 10.734029 9.790830 28 C 10.402671 11.258918 11.332998 10.608553 9.745575 29 C 9.466579 10.260256 10.219287 9.422574 8.599481 30 C 8.142524 8.994670 9.022575 8.242521 7.350124 31 C 11.761748 12.569321 12.581600 11.838759 11.028552 32 H 4.991599 5.228973 5.482441 5.380880 5.081680 33 H 4.291655 5.436351 6.344411 6.226952 5.233994 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843335 3.890896 2.681398 37 H 7.263541 8.452234 9.128728 8.766443 7.671523 38 H 8.980436 10.069280 10.546030 10.045938 9.003863 39 H 11.042392 12.022486 12.328930 11.741161 10.787882 40 H 9.885431 10.581971 10.399948 9.539196 8.805972 41 H 7.480663 8.266150 8.179971 7.324985 6.469244 42 H 4.063396 5.019999 5.105655 4.178575 2.922636 43 H 4.456360 5.692586 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025743 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216392 4.264839 2.794077 29 C 6.470039 5.545691 4.968258 3.756249 2.421082 30 C 5.104429 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620882 5.694553 4.223811 32 H 6.596848 7.812233 9.863206 10.017689 11.360723 33 H 4.654357 5.288866 6.638601 7.237693 8.683242 34 H 3.870425 4.582638 6.218838 6.559047 7.926900 35 H 6.000510 7.045092 9.117843 8.853708 9.880121 36 H 1.085194 2.090698 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941249 38 H 6.210317 4.846665 2.714177 2.746280 2.166531 39 H 8.159178 6.876608 5.058826 4.653252 3.404733 40 H 6.950264 6.187128 5.913884 4.624603 3.405423 41 H 4.471478 3.770235 4.065596 2.666618 2.148207 42 H 2.699241 3.903703 6.116555 5.923467 7.116793 43 H 2.778302 3.507893 5.245301 5.415563 6.729262 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502050 13.750765 13.965154 12.959514 11.630999 33 H 9.539237 10.890040 11.444719 10.749479 9.379872 34 H 8.928884 10.209121 10.590505 9.768201 8.424146 35 H 11.120460 12.141315 12.055457 10.926483 9.786671 36 H 6.254572 7.324995 7.311833 6.218237 4.919960 37 H 2.887105 4.220481 5.268557 5.306241 4.316679 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323002 9.471833 9.578286 8.555811 7.269460 43 H 7.741924 8.990995 9.345492 8.531632 7.206630 31 32 33 34 35 31 C 0.000000 32 H 15.324311 0.000000 33 H 12.863407 4.163150 0.000000 34 H 11.976609 5.207888 3.833234 0.000000 35 H 13.259123 6.136636 7.331228 4.263732 0.000000 36 H 8.628510 6.780574 5.431962 4.510082 5.818980 37 H 6.600414 10.705367 7.251577 6.964300 10.039974 38 H 4.577451 12.506208 9.271500 8.840948 11.399292 39 H 2.671262 14.638923 11.610183 11.020535 13.105550 40 H 2.674189 13.298589 11.376391 10.287846 11.048677 41 H 4.595639 10.878337 8.946766 7.876840 8.932134 42 H 10.900769 4.582655 3.831870 4.532573 6.144573 43 H 10.719473 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611538 2.214941 0.000000 39 H 8.327162 4.663532 2.452276 0.000000 40 H 6.540508 6.331600 4.959713 4.304058 0.000000 41 H 4.107975 4.799474 4.300900 4.958593 2.480097 42 H 2.674046 7.092489 8.497868 10.406828 8.890721 43 H 3.320306 6.076502 7.705946 9.815271 9.060303 41 42 43 41 H 0.000000 42 H 6.525473 0.000000 43 H 6.688697 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941937329 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1522. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1983 735. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000825 0.000000099 0.000000251 2 9 -0.000001184 -0.000001340 0.000000605 3 9 -0.000001229 0.000000007 -0.000000484 4 8 0.000000117 -0.000000044 0.000000032 5 1 0.000000071 -0.000000329 0.000000287 6 7 -0.000000617 0.000000293 -0.000000521 7 7 -0.000001309 0.000000268 -0.000000698 8 7 -0.000000489 0.000000375 -0.000000480 9 7 0.000000373 0.000000132 0.000000066 10 7 0.000001603 0.000000321 0.000000330 11 6 -0.000001204 0.000000272 -0.000000672 12 6 -0.000000672 0.000000411 -0.000000478 13 6 -0.000000435 0.000000474 -0.000000520 14 6 -0.000000313 0.000000044 -0.000000173 15 6 -0.000000778 -0.000000368 -0.000000015 16 6 -0.000000794 -0.000000694 0.000000227 17 6 -0.000001182 -0.000000979 0.000000334 18 6 -0.000001580 -0.000001037 0.000000195 19 6 -0.000001648 -0.000000734 -0.000000102 20 6 -0.000001244 -0.000000312 -0.000000169 21 6 -0.000000164 0.000000055 -0.000000108 22 6 0.000000322 0.000000094 0.000000049 23 6 0.000001182 0.000000146 0.000000335 24 6 0.000000829 0.000000151 0.000000190 25 6 0.000001047 0.000000194 0.000000239 26 6 0.000001539 0.000000265 0.000000373 27 6 0.000001696 0.000000284 0.000000401 28 6 0.000001330 0.000000252 0.000000270 29 6 0.000000807 0.000000213 0.000000135 30 6 0.000000671 0.000000166 0.000000113 31 6 0.000001449 0.000000321 0.000000368 32 1 -0.000001556 0.000000213 -0.000000762 33 1 -0.000000045 0.000000385 -0.000000312 34 1 -0.000000466 -0.000000703 0.000000365 35 1 -0.000001900 -0.000001320 0.000000307 36 1 -0.000000466 0.000000108 -0.000000247 37 1 0.000001581 0.000000168 0.000000471 38 1 0.000001830 0.000000267 0.000000463 39 1 0.000002076 0.000000333 0.000000529 40 1 0.000000530 0.000000196 0.000000059 41 1 0.000000273 0.000000131 0.000000004 42 1 -0.000000734 0.000000540 -0.000000684 43 1 -0.000000140 0.000000685 -0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000724 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 0.000000020 Search for a local minimum. Step number 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 45 DE= 6.37D-12 DEPred=-3.84D-12 R=-1.66D+00 Trust test=-1.66D+00 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00270 0.00447 0.00471 0.00662 Eigenvalues --- 0.01174 0.01507 0.01541 0.01694 0.01798 Eigenvalues --- 0.01829 0.01852 0.01914 0.02037 0.02072 Eigenvalues --- 0.02075 0.02095 0.02138 0.02143 0.02177 Eigenvalues --- 0.02180 0.02190 0.02210 0.02216 0.02247 Eigenvalues --- 0.02310 0.02391 0.02467 0.02484 0.02527 Eigenvalues --- 0.02566 0.03162 0.04470 0.04747 0.05026 Eigenvalues --- 0.05531 0.06283 0.06575 0.07096 0.07362 Eigenvalues --- 0.07747 0.08373 0.09386 0.12111 0.12743 Eigenvalues --- 0.15256 0.15730 0.15832 0.15930 0.15948 Eigenvalues --- 0.15990 0.16003 0.16005 0.16042 0.16142 Eigenvalues --- 0.16258 0.16493 0.18912 0.20984 0.22026 Eigenvalues --- 0.22532 0.22962 0.23013 0.23609 0.23710 Eigenvalues --- 0.23925 0.24248 0.24523 0.24807 0.24969 Eigenvalues --- 0.25058 0.25167 0.25556 0.25870 0.26379 Eigenvalues --- 0.27435 0.28827 0.32080 0.33384 0.34340 Eigenvalues --- 0.34401 0.34811 0.34961 0.35227 0.35326 Eigenvalues --- 0.35367 0.35393 0.35447 0.35553 0.35769 Eigenvalues --- 0.35837 0.35973 0.36453 0.37122 0.40166 Eigenvalues --- 0.40519 0.40816 0.41273 0.41905 0.42481 Eigenvalues --- 0.43336 0.44359 0.44803 0.45538 0.45909 Eigenvalues --- 0.46394 0.46618 0.46778 0.47355 0.48794 Eigenvalues --- 0.49300 0.50835 0.51661 0.52335 0.52442 Eigenvalues --- 0.53531 0.54449 0.55183 0.56744 0.57243 Eigenvalues --- 0.60097 0.66465 1.27051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-8.72891788D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.60650085D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 -0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 0.00000 0.00000 0.00000 0.00000 2.53168 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 -0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 -0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 -0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 -0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 -0.00000 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0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.563660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196436 5.350189 7.723157 2 9 0 -0.349429 7.412050 1.489256 3 9 0 2.971403 10.154757 4.811137 4 8 0 2.745302 5.923764 5.047992 5 1 0 1.798613 5.737173 4.995725 6 7 0 5.143337 6.097598 1.608039 7 7 0 4.904029 8.155709 2.515015 8 7 0 4.750547 7.200100 3.456652 9 7 0 1.891735 7.720059 8.748353 10 7 0 -0.117094 9.163164 15.934892 11 6 0 5.137815 7.444159 1.428363 12 6 0 4.891385 5.983086 2.897817 13 6 0 4.430252 7.545450 4.817265 14 6 0 2.935056 7.315249 5.140263 15 6 0 2.024675 8.095443 4.133442 16 6 0 1.202129 7.392425 3.247956 17 6 0 0.435222 8.101058 2.335386 18 6 0 0.406708 9.497961 2.326258 19 6 0 1.253131 10.175425 3.178915 20 6 0 2.059725 9.487346 4.041065 21 6 0 2.584420 7.837527 6.475200 22 6 0 2.216597 7.116236 7.597410 23 6 0 1.753630 5.498229 9.345096 24 6 0 1.639252 6.840777 9.727413 25 6 0 1.264652 7.316666 11.067938 26 6 0 1.062261 6.429263 12.132883 27 6 0 0.706650 6.900056 13.386425 28 6 0 0.548782 8.276647 13.592384 29 6 0 0.751066 9.173222 12.534588 30 6 0 1.105970 8.692030 11.285526 31 6 0 0.181536 8.766087 14.884561 32 1 0 5.317201 7.915489 0.471511 33 1 0 4.802877 5.067294 3.464013 34 1 0 1.185816 6.309779 3.205626 35 1 0 -0.324343 9.998870 1.692535 36 1 0 2.602146 8.914920 6.603878 37 1 0 1.589010 4.616061 9.948803 38 1 0 1.185128 5.360344 11.995482 39 1 0 0.551948 6.208744 14.207486 40 1 0 0.628551 10.238483 12.697436 41 1 0 1.264150 9.377131 10.460257 42 1 0 4.686265 8.593307 4.959629 43 1 0 5.020461 6.926670 5.497969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042317 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790476 4.945397 4.243645 0.000000 5 H 2.783327 4.440115 4.574337 0.966317 0.000000 6 N 6.829167 5.649103 5.606931 4.196911 4.774254 7 N 6.505901 5.404075 3.606025 4.007200 4.652617 8 N 5.305538 5.470404 3.705399 2.860490 3.636319 9 N 2.600030 7.603432 4.753432 4.200944 4.245319 10 N 9.344719 14.553239 11.587062 11.713736 11.622079 11 C 7.256780 5.487675 4.846013 4.597546 5.175918 12 C 5.563022 5.611783 4.974934 3.038493 3.745254 13 C 4.272390 5.825700 2.989441 2.349926 3.198005 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522387 3.618717 2.365658 2.464122 2.521125 16 C 5.018645 2.345366 3.633778 2.788992 2.479989 17 C 6.300575 1.344003 4.096247 4.175561 3.811061 18 C 7.038016 2.371358 3.630932 5.064755 4.817362 19 C 6.694989 3.613777 2.370029 4.878180 4.826637 20 C 5.540088 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800701 2.878961 2.392759 2.686601 22 C 1.770634 6.631857 4.191141 2.863748 2.974103 23 C 1.687803 8.354627 6.612338 4.430531 4.356162 24 C 2.559170 8.494023 6.076748 4.895022 4.861297 25 C 3.990339 9.714191 7.079218 6.353916 6.296958 26 C 4.679363 10.781722 8.433985 7.299578 7.208345 27 C 6.057570 11.954918 9.447632 8.639370 8.540991 28 C 6.762156 12.167170 9.300898 9.130575 9.050611 29 C 6.313045 11.238869 8.095987 8.401492 8.350943 30 C 5.004747 9.986162 6.894717 7.018372 6.983734 31 C 8.186201 13.474032 10.544460 10.555084 10.467968 32 H 8.300983 5.779269 5.417512 5.614785 6.131397 33 H 5.001387 5.995314 5.572371 2.734253 3.438092 34 H 4.727605 2.553019 4.533193 2.444446 1.976828 35 H 8.020783 2.594916 4.540035 6.106414 5.794830 36 H 3.758284 6.093420 2.210762 3.374653 3.651013 37 H 2.421034 9.118061 7.680090 5.202408 5.082697 38 H 4.390399 10.814118 8.819978 7.142773 7.036688 39 H 6.744478 12.806788 10.474549 9.422758 9.307691 40 H 7.148226 11.600365 8.227374 9.033904 8.997066 41 H 4.957533 9.324379 5.952476 6.588791 6.587569 42 H 4.934993 6.228730 2.323990 3.301758 4.061692 43 H 3.925796 6.718711 3.884703 2.526786 3.470944 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011828 6.936729 6.036992 0.000000 10 N 15.566905 14.363834 13.537135 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524445 12 C 1.319137 2.206125 1.346571 6.800276 14.323514 13 C 3.592200 2.428422 1.439835 4.682736 12.120106 14 C 4.340021 3.387500 2.478672 3.777659 11.369011 15 C 4.482756 3.303576 2.947891 4.632062 12.041654 16 C 4.460832 3.850178 3.559749 5.553131 12.877663 17 C 5.168097 4.472750 4.548735 6.587317 13.652095 18 C 5.874859 4.697145 5.042509 6.827119 13.622825 19 C 5.850644 4.224817 4.600176 6.120072 12.869232 20 C 5.188321 3.491727 3.579604 5.030913 12.095732 21 C 5.767553 4.600532 3.769622 2.379251 9.926795 22 C 6.743589 5.842391 4.855287 1.339705 8.896608 23 C 8.468259 7.977294 6.822878 2.304714 7.768961 24 C 8.874411 8.025366 7.009402 1.339942 6.856458 25 C 10.296602 9.332821 8.372379 2.436479 5.385724 26 C 11.293252 10.499675 9.459103 3.716076 4.829116 27 C 12.611840 11.721016 10.725835 4.856803 3.506407 28 C 13.018554 11.903399 11.024829 5.057465 2.591648 29 C 12.171318 10.893772 10.114247 4.212883 3.509397 30 C 10.802091 9.572604 8.763565 2.828321 4.830575 31 C 14.422425 13.254440 12.406663 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437895 33 H 2.149903 3.232512 2.133461 6.590611 14.018026 34 H 4.273087 4.208266 3.682796 5.762728 13.110056 35 H 6.717334 5.604426 6.058030 7.738769 14.268359 36 H 6.273226 4.753300 4.178668 2.555612 9.722331 37 H 9.186759 8.875791 7.669459 3.341785 7.708449 38 H 11.140464 10.560471 9.434434 4.075708 5.628158 39 H 13.410417 12.627160 11.584104 5.820759 3.487140 40 H 12.669055 11.238299 10.564787 4.851118 3.491907 41 H 10.206135 8.824254 8.120648 2.463811 5.650243 42 H 4.203646 2.493001 2.050390 4.788151 11.993889 43 H 3.979198 3.228328 2.077160 4.580763 11.845916 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318213 3.260436 1.546910 0.000000 15 C 4.175315 3.769197 2.560645 1.565626 0.000000 16 C 4.336268 3.964775 3.592620 2.567064 1.398178 17 C 4.834106 4.965835 4.735893 3.838490 2.399874 18 C 5.235236 5.726548 5.119211 4.367540 2.801926 19 C 5.061128 5.558023 4.437911 3.854396 2.415104 20 C 4.524982 4.648135 3.161146 2.586977 1.395405 21 C 5.669667 4.643135 2.498230 1.475729 2.421501 22 C 6.833607 5.524915 3.579623 2.567754 3.604824 23 C 8.826891 7.186654 5.644172 4.730534 5.829265 24 C 9.026530 7.612843 5.691731 4.790217 5.745890 25 C 10.389371 9.037837 7.010298 6.158537 7.019356 26 C 11.498995 10.007383 8.130652 7.293084 8.227604 27 C 12.764267 11.329772 9.365482 8.552039 9.422518 28 C 13.027497 11.768279 9.623055 8.834984 9.575108 29 C 12.065714 10.962963 8.703053 7.930821 8.565217 30 C 10.722715 9.592779 7.362330 6.557846 7.235485 31 C 14.400745 13.176107 10.995090 10.229279 10.928563 32 H 1.081618 3.130889 4.450751 5.275618 4.927763 33 H 3.147307 1.080318 2.848051 3.369253 4.163679 34 H 4.479260 3.732655 3.827613 2.795286 2.180165 35 H 6.035851 6.692013 6.195915 5.450902 3.885736 36 H 5.948000 5.250823 2.899897 2.193614 2.666096 37 H 9.653499 7.905115 6.556421 5.676223 6.790753 38 H 11.473013 9.843356 8.175104 7.340159 8.366438 39 H 13.633137 12.115703 10.247160 9.440238 10.354465 40 H 12.455268 11.502725 9.154368 8.424733 8.937773 41 H 10.015826 9.048031 6.724776 5.945218 6.499978 42 H 3.740893 3.332626 1.088033 2.175499 2.830992 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538919 4.671891 4.971237 4.254832 2.987009 22 C 4.474726 5.641991 6.060804 5.459853 4.277191 23 C 6.408373 7.592691 8.190003 7.755543 6.643756 24 C 6.517573 7.594739 7.959704 7.358790 6.286150 25 C 7.820598 8.806855 9.050474 8.391026 7.397360 26 C 8.938074 9.958867 10.296434 9.707920 8.707717 27 C 10.162503 11.119422 11.365138 10.734055 9.790844 28 C 10.402687 11.258941 11.333023 10.608572 9.745586 29 C 9.466584 10.260264 10.219297 9.422584 8.599488 30 C 8.142527 8.994674 9.022582 8.242527 7.350129 31 C 11.761766 12.569345 12.581626 11.838779 11.028564 32 H 4.991599 5.228975 5.482449 5.380894 5.081693 33 H 4.291655 5.436353 6.344415 6.226956 5.233998 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142868 1.089472 2.174608 3.385413 36 H 3.942112 4.855714 4.843338 3.890898 2.681400 37 H 7.263554 8.452251 9.128745 8.766455 7.671529 38 H 8.980471 10.069327 10.546076 10.045969 9.003878 39 H 11.042425 12.022531 12.328976 11.741193 10.787898 40 H 9.885429 10.581968 10.399948 9.539199 8.805976 41 H 7.480654 8.266137 8.179960 7.324980 6.469243 42 H 4.063391 5.019993 5.105650 4.178571 2.922633 43 H 4.456360 5.692586 6.161007 5.488642 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025741 4.730216 3.019366 2.507698 1.400912 27 C 7.222873 5.986599 4.403819 3.776457 2.420808 28 C 7.415589 6.329920 5.216390 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421082 30 C 5.104432 4.161589 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596852 7.812233 9.863199 10.017686 11.360722 33 H 4.654351 5.288854 6.638580 7.237675 8.683223 34 H 3.870429 4.582645 6.218851 6.559059 7.926914 35 H 6.000515 7.045104 9.117863 8.853729 9.880147 36 H 1.085194 2.090698 4.461842 3.871138 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941247 38 H 6.210312 4.846662 2.714177 2.746279 2.166531 39 H 8.159175 6.876606 5.058825 4.653252 3.404733 40 H 6.950269 6.187130 5.913882 4.624604 3.405423 41 H 4.471484 3.770238 4.065595 2.666619 2.148207 42 H 2.699243 3.903702 6.116550 5.923463 7.116789 43 H 2.778297 3.507883 5.245285 5.415547 6.729245 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502039 13.750756 13.965156 12.959525 11.631010 33 H 9.539207 10.890011 11.444701 10.749471 9.379866 34 H 8.928911 10.209147 10.590520 9.768205 8.424148 35 H 11.120505 12.141361 12.055489 10.926495 9.786679 36 H 6.254569 7.324993 7.311834 6.218242 4.919965 37 H 2.887105 4.220478 5.268553 5.306237 4.316675 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409747 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322984 9.471817 9.578283 8.555822 7.269472 43 H 7.741889 8.990963 9.345475 8.531631 7.206632 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863389 4.163150 0.000000 34 H 11.976625 5.207882 3.833231 0.000000 35 H 13.259156 6.136643 7.331231 4.263732 0.000000 36 H 8.628512 6.780583 5.431960 4.510084 5.818984 37 H 6.600410 10.705358 7.251555 6.964314 10.039995 38 H 4.577451 12.506187 9.271459 8.840984 11.399348 39 H 2.671262 14.638908 11.610147 11.020568 13.105607 40 H 2.674189 13.298608 11.376391 10.287842 11.048677 41 H 4.595639 10.878358 8.946771 7.876830 8.932122 42 H 10.900766 4.582654 3.831871 4.532567 6.144567 43 H 10.719457 5.131383 2.764344 4.509976 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611532 2.214944 0.000000 39 H 8.327158 4.663531 2.452277 0.000000 40 H 6.540516 6.331595 4.959713 4.304059 0.000000 41 H 4.107984 4.799470 4.300900 4.958593 2.480097 42 H 2.674049 7.092484 8.497838 10.406805 8.890742 43 H 3.320303 6.076487 7.705896 9.815229 9.060315 41 42 43 41 H 0.000000 42 H 6.525500 0.000000 43 H 6.688717 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169517 0.0584899 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4937959184 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2417 2260. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 2162 1831. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000868 0.000000136 0.000000291 2 9 -0.000001181 -0.000001359 0.000000557 3 9 -0.000001253 -0.000000022 -0.000000463 4 8 0.000000086 0.000000026 0.000000050 5 1 0.000000092 -0.000000313 0.000000302 6 7 -0.000000937 0.000000325 -0.000000602 7 7 -0.000001000 0.000000319 -0.000000675 8 7 -0.000000886 0.000000388 -0.000000640 9 7 0.000000418 0.000000109 -0.000000023 10 7 0.000001599 0.000000327 0.000000331 11 6 -0.000001218 0.000000289 -0.000000672 12 6 -0.000000156 0.000000376 -0.000000308 13 6 -0.000000561 0.000000347 -0.000000479 14 6 -0.000000341 0.000000088 -0.000000151 15 6 -0.000000713 -0.000000478 0.000000078 16 6 -0.000000775 -0.000000647 0.000000215 17 6 -0.000001204 -0.000001015 0.000000358 18 6 -0.000001604 -0.000001063 0.000000184 19 6 -0.000001647 -0.000000627 -0.000000096 20 6 -0.000001163 -0.000000334 -0.000000178 21 6 -0.000000188 0.000000072 -0.000000244 22 6 0.000000243 0.000000089 0.000000114 23 6 0.000001178 0.000000159 0.000000238 24 6 0.000000868 0.000000142 0.000000311 25 6 0.000001016 0.000000244 0.000000211 26 6 0.000001540 0.000000260 0.000000336 27 6 0.000001652 0.000000346 0.000000447 28 6 0.000001337 0.000000222 0.000000260 29 6 0.000000817 0.000000209 0.000000196 30 6 0.000000697 0.000000094 0.000000073 31 6 0.000001453 0.000000312 0.000000367 32 1 -0.000001573 0.000000217 -0.000000765 33 1 -0.000000042 0.000000391 -0.000000311 34 1 -0.000000486 -0.000000703 0.000000379 35 1 -0.000001928 -0.000001320 0.000000307 36 1 -0.000000464 0.000000106 -0.000000239 37 1 0.000001566 0.000000157 0.000000454 38 1 0.000001809 0.000000269 0.000000474 39 1 0.000002066 0.000000339 0.000000521 40 1 0.000000543 0.000000188 0.000000063 41 1 0.000000292 0.000000134 0.000000003 42 1 -0.000000730 0.000000527 -0.000000697 43 1 -0.000000091 0.000000677 -0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000725 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 0.000000030 Search for a local minimum. Step number 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 46 DE= 3.18D-12 DEPred=-4.56D-12 R=-6.98D-01 Trust test=-6.98D-01 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00274 0.00428 0.00480 0.00665 Eigenvalues --- 0.01173 0.01509 0.01542 0.01700 0.01798 Eigenvalues --- 0.01824 0.01839 0.01886 0.02037 0.02072 Eigenvalues --- 0.02075 0.02103 0.02138 0.02143 0.02178 Eigenvalues --- 0.02180 0.02193 0.02210 0.02216 0.02259 Eigenvalues --- 0.02315 0.02394 0.02475 0.02485 0.02527 Eigenvalues --- 0.02546 0.03234 0.04492 0.04757 0.05028 Eigenvalues --- 0.05530 0.06277 0.06574 0.07118 0.07361 Eigenvalues --- 0.07749 0.08374 0.09387 0.12154 0.12719 Eigenvalues --- 0.15225 0.15726 0.15824 0.15932 0.15948 Eigenvalues --- 0.15991 0.16004 0.16005 0.16041 0.16144 Eigenvalues --- 0.16256 0.16487 0.18896 0.20951 0.22028 Eigenvalues --- 0.22544 0.22964 0.23013 0.23582 0.23693 Eigenvalues --- 0.23914 0.24247 0.24533 0.24792 0.24949 Eigenvalues --- 0.25054 0.25173 0.25580 0.25871 0.26398 Eigenvalues --- 0.27466 0.28837 0.32133 0.33386 0.34333 Eigenvalues --- 0.34391 0.34809 0.34960 0.35228 0.35326 Eigenvalues --- 0.35365 0.35390 0.35447 0.35554 0.35768 Eigenvalues --- 0.35834 0.35976 0.36405 0.37058 0.40161 Eigenvalues --- 0.40498 0.40806 0.41282 0.41905 0.42483 Eigenvalues --- 0.43342 0.44371 0.44794 0.45552 0.45877 Eigenvalues --- 0.46388 0.46609 0.46753 0.47345 0.48839 Eigenvalues --- 0.49271 0.50866 0.51652 0.52314 0.52415 Eigenvalues --- 0.53574 0.54454 0.55141 0.56749 0.57302 Eigenvalues --- 0.60090 0.66464 1.27057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.83561286D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.32682952D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53168 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 -0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 -0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 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2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00001 0.00001 3.13408 D5 -2.86982 -0.00000 0.00000 0.00001 0.00001 -2.86981 D6 -0.77012 0.00000 0.00000 0.00001 0.00001 -0.77011 D7 1.29464 -0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 -0.00000 0.00000 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-0.00000 0.00948 D27 -3.08130 -0.00000 0.00000 -0.00001 -0.00001 -3.08130 D28 -0.00991 0.00000 0.00000 0.00000 0.00000 -0.00991 D29 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 0.00000 0.00000 0.00001 0.00001 1.14578 D31 -0.96698 0.00000 0.00000 0.00001 0.00001 -0.96697 D32 -3.01076 0.00000 0.00000 0.00001 0.00001 -3.01076 D33 -3.04747 -0.00000 0.00000 0.00001 0.00001 -3.04746 D34 1.12297 0.00000 0.00000 0.00001 0.00001 1.12297 D35 -0.92082 0.00000 0.00000 0.00001 0.00001 -0.92081 D36 -0.95883 -0.00000 0.00000 0.00001 0.00001 -0.95883 D37 -3.07159 0.00000 0.00000 0.00001 0.00001 -3.07158 D38 1.16781 0.00000 0.00000 0.00001 0.00001 1.16782 D39 -0.04702 -0.00000 0.00000 0.00000 0.00000 -0.04701 D40 -3.12787 -0.00000 0.00000 0.00000 0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 0.00000 0.00000 1.99656 D42 -1.08430 -0.00000 0.00000 0.00000 0.00000 -1.08429 D43 -2.17980 0.00000 0.00000 0.00000 0.00000 -2.17980 D44 1.02252 -0.00000 0.00000 0.00000 0.00000 1.02253 D45 0.09483 -0.00000 0.00000 -0.00001 -0.00001 0.09482 D46 -3.03372 0.00000 0.00000 -0.00001 -0.00001 -3.03372 D47 -1.96087 -0.00000 0.00000 -0.00001 -0.00001 -1.96088 D48 1.19377 -0.00000 0.00000 -0.00001 -0.00001 1.19376 D49 2.22411 -0.00000 0.00000 -0.00001 -0.00001 2.22410 D50 -0.90443 -0.00000 0.00000 -0.00001 -0.00001 -0.90444 D51 -3.10619 -0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 -0.00000 0.00000 -0.00000 -0.00000 -0.03186 D53 -0.02331 -0.00000 0.00000 0.00000 0.00000 -0.02331 D54 3.05102 0.00000 0.00000 -0.00000 -0.00000 3.05102 D55 0.06023 -0.00000 0.00000 0.00000 0.00000 0.06023 D56 -3.12382 0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 -0.00000 0.00000 -0.00000 -0.00000 -3.02156 D58 0.07757 0.00000 0.00000 0.00000 0.00000 0.07757 D59 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09826 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08473 D72 -3.11446 -0.00000 0.00000 0.00001 0.00001 -3.11445 D73 -3.06971 -0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01429 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 0.00000 0.00000 -0.00001 -0.00001 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00001 -0.00001 0.00313 D79 -3.08218 -0.00000 0.00000 -0.00007 -0.00007 -3.08225 D80 0.05959 -0.00000 0.00000 -0.00007 -0.00007 0.05952 D81 0.07059 -0.00000 0.00000 -0.00008 -0.00008 0.07051 D82 -3.07083 -0.00000 0.00000 -0.00007 -0.00007 -3.07090 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 0.00000 -0.00001 -0.00001 0.00801 D85 0.00257 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00001 -0.00001 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13915 D88 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 0.00000 0.00000 0.00001 0.00001 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 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 0.000051 0.000004 NO Predicted change in Energy=-1.131555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196462 5.350184 7.723164 2 9 0 -0.349447 7.412010 1.489290 3 9 0 2.971396 10.154752 4.811131 4 8 0 2.745333 5.923758 5.047998 5 1 0 1.798645 5.737158 4.995733 6 7 0 5.143332 6.097632 1.608016 7 7 0 4.904019 8.155735 2.515007 8 7 0 4.750552 7.200120 3.456639 9 7 0 1.891747 7.720056 8.748354 10 7 0 -0.117115 9.163179 15.934878 11 6 0 5.137799 7.444194 1.428349 12 6 0 4.891396 5.983110 2.897797 13 6 0 4.430264 7.545460 4.817257 14 6 0 2.935074 7.315244 5.140266 15 6 0 2.024677 8.095429 4.133451 16 6 0 1.202127 7.392402 3.247976 17 6 0 0.435206 8.101026 2.335411 18 6 0 0.406680 9.497929 2.326280 19 6 0 1.253107 10.175402 3.178927 20 6 0 2.059715 9.487332 4.041070 21 6 0 2.584439 7.837522 6.475203 22 6 0 2.216616 7.116232 7.597413 23 6 0 1.753646 5.498226 9.345100 24 6 0 1.639260 6.840774 9.727414 25 6 0 1.264653 7.316666 11.067936 26 6 0 1.062173 6.429261 12.132862 27 6 0 0.706556 6.900058 13.386401 28 6 0 0.548771 8.276656 13.592377 29 6 0 0.751142 9.173233 12.534599 30 6 0 1.106051 8.692037 11.285540 31 6 0 0.181520 8.766099 14.884550 32 1 0 5.317172 7.915531 0.471498 33 1 0 4.802901 5.067314 3.463988 34 1 0 1.185822 6.309756 3.205648 35 1 0 -0.324382 9.998831 1.692565 36 1 0 2.602161 8.914915 6.603879 37 1 0 1.589032 4.616058 9.948808 38 1 0 1.184968 5.360335 11.995448 39 1 0 0.551784 6.208742 14.207447 40 1 0 0.628692 10.238500 12.697460 41 1 0 1.264298 9.377141 10.460286 42 1 0 4.686270 8.593318 4.959625 43 1 0 5.020485 6.926682 5.497953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042299 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783323 4.440110 4.574337 0.966317 0.000000 6 N 6.829185 5.649099 5.606914 4.196917 4.774254 7 N 6.505911 5.404085 3.606007 4.007205 4.652619 8 N 5.305551 5.470407 3.705387 2.860494 3.636320 9 N 2.600030 7.603411 4.753432 4.200944 4.245317 10 N 9.344721 14.553199 11.587056 11.713737 11.622077 11 C 7.256793 5.487679 4.845992 4.597551 5.175920 12 C 5.563042 5.611781 4.974921 3.038499 3.745255 13 C 4.272400 5.825703 2.989438 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522380 3.618717 2.365658 2.464122 2.521124 16 C 5.018632 2.345366 3.633778 2.788993 2.479985 17 C 6.300559 1.344003 4.096247 4.175562 3.811057 18 C 7.038002 2.371358 3.630932 5.064755 4.817359 19 C 6.694979 3.613777 2.370029 4.878181 4.826636 20 C 5.540082 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800696 2.878962 2.392759 2.686603 22 C 1.770633 6.631842 4.191141 2.863748 2.974102 23 C 1.687803 8.354599 6.612339 4.430531 4.356158 24 C 2.559170 8.493995 6.076749 4.895023 4.861294 25 C 3.990340 9.714158 7.079217 6.353917 6.296955 26 C 4.679364 10.781655 8.433989 7.299579 7.208329 27 C 6.057571 11.954851 9.447634 8.639371 8.540978 28 C 6.762157 12.167133 9.300894 9.130576 9.050609 29 C 6.313047 11.238864 8.095978 8.401493 8.350951 30 C 5.004748 9.986164 6.894710 7.018372 6.983744 31 C 8.186203 13.473993 10.544456 10.555084 10.467965 32 H 8.300994 5.779274 5.417490 5.614791 6.131398 33 H 5.001412 5.995308 5.572362 2.734258 3.438093 34 H 4.727592 2.553018 4.533193 2.444447 1.976822 35 H 8.020767 2.594916 4.540035 6.106414 5.794827 36 H 3.758284 6.093418 2.210764 3.374654 3.651015 37 H 2.421033 9.118031 7.680090 5.202408 5.082692 38 H 4.390402 10.814026 8.819987 7.142776 7.036662 39 H 6.744480 12.806700 10.474553 9.422758 9.307670 40 H 7.148227 11.600382 8.227361 9.033905 8.997081 41 H 4.957534 9.324413 5.952463 6.588792 6.587590 42 H 4.934999 6.228737 2.323988 3.301757 4.061691 43 H 3.925813 6.718712 3.884704 2.526783 3.470942 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011835 6.936729 6.036998 0.000000 10 N 15.566916 14.363832 13.537143 7.600280 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524446 12 C 1.319137 2.206125 1.346571 6.800286 14.323530 13 C 3.592200 2.428422 1.439835 4.682743 12.120115 14 C 4.340020 3.387500 2.478672 3.777659 11.369010 15 C 4.482748 3.303575 2.947888 4.632052 12.041638 16 C 4.460829 3.850185 3.559751 5.553116 12.877638 17 C 5.168089 4.472755 4.548735 6.587298 13.652060 18 C 5.874845 4.697144 5.042505 6.827100 13.622788 19 C 5.850627 4.224809 4.600169 6.120058 12.869204 20 C 5.188306 3.491717 3.579595 5.030905 12.095716 21 C 5.767553 4.600528 3.769623 2.379251 9.926793 22 C 6.743596 5.842393 4.855294 1.339705 8.896607 23 C 8.468278 7.977304 6.822893 2.304714 7.768964 24 C 8.874425 8.025372 7.009414 1.339942 6.856459 25 C 10.296615 9.332825 8.372390 2.436479 5.385724 26 C 11.293282 10.499697 9.459134 3.716078 4.829116 27 C 12.611868 11.721033 10.725861 4.856805 3.506407 28 C 13.018565 11.903400 11.024839 5.057464 2.591648 29 C 12.171314 10.893756 10.114238 4.212880 3.509397 30 C 10.802086 9.572588 8.763555 2.828318 4.830575 31 C 14.422436 13.254439 12.406672 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437890 33 H 2.149903 3.232512 2.133461 6.590628 14.018051 34 H 4.273092 4.208279 3.682803 5.762713 13.110033 35 H 6.717321 5.604426 6.058027 7.738747 14.268313 36 H 6.273220 4.753291 4.178663 2.555611 9.722327 37 H 9.186780 8.875802 7.669475 3.341785 7.708456 38 H 11.140512 10.560510 9.434482 4.075713 5.628157 39 H 13.410456 12.627188 11.584142 5.820761 3.487140 40 H 12.669039 11.238268 10.564765 4.851114 3.491908 41 H 10.206115 8.824220 8.120619 2.463805 5.650243 42 H 4.203646 2.493000 2.050390 4.788154 11.993892 43 H 3.979199 3.228328 2.077160 4.580780 11.845938 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517520 0.000000 14 C 4.318212 3.260436 1.546909 0.000000 15 C 4.175310 3.769192 2.560646 1.565627 0.000000 16 C 4.336270 3.964774 3.592623 2.567064 1.398178 17 C 4.834105 4.965831 4.735895 3.838490 2.399874 18 C 5.235226 5.726540 5.119212 4.367540 2.801926 19 C 5.061112 5.558012 4.437911 3.854396 2.415104 20 C 4.524967 4.648125 3.161145 2.586977 1.395405 21 C 5.669664 4.643138 2.498231 1.475729 2.421498 22 C 6.833610 5.524926 3.579629 2.567754 3.604817 23 C 8.826904 7.186676 5.644185 4.730535 5.829255 24 C 9.026537 7.612861 5.691743 4.790218 5.745879 25 C 10.389377 9.037854 7.010309 6.158537 7.019344 26 C 11.499018 10.007419 8.130684 7.293088 8.227582 27 C 12.764286 11.329805 9.365510 8.552041 9.422496 28 C 13.027500 11.768296 9.623065 8.834984 9.575094 29 C 12.065701 10.962962 8.703043 7.930816 8.565212 30 C 10.722702 9.592777 7.362318 6.557841 7.235482 31 C 14.400746 13.176123 10.995099 10.229278 10.928548 32 H 1.081618 3.130889 4.450750 5.275617 4.927757 33 H 3.147307 1.080318 2.848052 3.369254 4.163674 34 H 4.479270 3.732660 3.827617 2.795287 2.180166 35 H 6.035843 6.692005 6.195917 5.450902 3.885735 36 H 5.947991 5.250821 2.899895 2.193614 2.666095 37 H 9.653514 7.905138 6.556433 5.676224 6.790743 38 H 11.473052 9.843410 8.175154 7.340168 8.366412 39 H 13.633166 12.115747 10.247199 9.440243 10.354439 40 H 12.455242 11.502712 9.154345 8.424726 8.937773 41 H 10.015797 9.048012 6.724744 5.945210 6.499985 42 H 3.740892 3.332626 1.088033 2.175499 2.830996 43 H 4.104054 2.769080 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538914 4.671886 4.971232 4.254828 2.987007 22 C 4.474714 5.641978 6.060792 5.459844 4.277185 23 C 6.408354 7.592668 8.189980 7.755528 6.643748 24 C 6.517553 7.594715 7.959680 7.358773 6.286140 25 C 7.820577 8.806827 9.050446 8.391005 7.397348 26 C 8.938033 9.958812 10.296380 9.707883 8.707697 27 C 10.162463 11.119368 11.365084 10.734017 9.790824 28 C 10.402664 11.258909 11.332989 10.608547 9.745571 29 C 9.466580 10.260258 10.219289 9.422575 8.599480 30 C 8.142526 8.994673 9.022579 8.242523 7.350124 31 C 11.761741 12.569311 12.581591 11.838752 11.028548 32 H 4.991602 5.228974 5.482439 5.380875 5.081676 33 H 4.291650 5.436345 6.344406 6.226946 5.233990 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843335 3.890897 2.681399 37 H 7.263535 8.452227 9.128721 8.766439 7.671520 38 H 8.980416 10.069253 10.546005 10.045923 9.003856 39 H 11.042373 12.022461 12.328906 11.741146 10.787874 40 H 9.885437 10.581980 10.399957 9.539201 8.805973 41 H 7.480674 8.266164 8.179985 7.324994 6.469248 42 H 4.063397 5.020000 5.105655 4.178575 2.922635 43 H 4.456360 5.692586 6.161008 5.488643 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470987 0.000000 26 C 6.025745 4.730218 3.019367 2.507699 1.400912 27 C 7.222876 5.986601 4.403821 3.776458 2.420808 28 C 7.415588 6.329919 5.216393 4.264840 2.794078 29 C 6.470037 5.545690 4.968259 3.756249 2.421082 30 C 5.104427 4.161586 3.792772 2.477750 1.401482 31 C 8.795078 7.743775 6.620883 5.694553 4.223811 32 H 6.596847 7.812234 9.863210 10.017691 11.360724 33 H 4.654357 5.288868 6.638608 7.237699 8.683248 34 H 3.870425 4.582634 6.218832 6.559041 7.926894 35 H 6.000510 7.045089 9.117836 8.853700 9.880112 36 H 1.085194 2.090698 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210321 4.846667 2.714176 2.746281 2.166532 39 H 8.159179 6.876609 5.058826 4.653253 3.404733 40 H 6.950261 6.187127 5.913885 4.624603 3.405423 41 H 4.471475 3.770234 4.065597 2.666618 2.148207 42 H 2.699241 3.903704 6.116558 5.923470 7.116795 43 H 2.778303 3.507897 5.245309 5.415570 6.729269 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502057 13.750770 13.965154 12.959509 11.630994 33 H 9.539251 10.890053 11.444725 10.749479 9.379871 34 H 8.928870 10.209107 10.590499 9.768202 8.424149 35 H 11.120439 12.141294 12.055447 10.926485 9.786676 36 H 6.254574 7.324996 7.311832 6.218234 4.919956 37 H 2.887105 4.220481 5.268559 5.306244 4.316681 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323014 9.471843 9.578287 8.555803 7.269451 43 H 7.741943 8.991012 9.345499 8.531627 7.206624 31 32 33 34 35 31 C 0.000000 32 H 15.324310 0.000000 33 H 12.863414 4.163150 0.000000 34 H 11.976602 5.207893 3.833231 0.000000 35 H 13.259112 6.136633 7.331222 4.263732 0.000000 36 H 8.628509 6.780572 5.431961 4.510082 5.818981 37 H 6.600416 10.705371 7.251584 6.964294 10.039967 38 H 4.577450 12.506221 9.271521 8.840927 11.399262 39 H 2.671262 14.638933 11.610200 11.020516 13.105522 40 H 2.674190 13.298578 11.376387 10.287853 11.048688 41 H 4.595639 10.878326 8.946759 7.876851 8.932152 42 H 10.900770 4.582654 3.831871 4.532574 6.144573 43 H 10.719480 5.131384 2.764345 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611542 2.214939 0.000000 39 H 8.327164 4.663532 2.452275 0.000000 40 H 6.540503 6.331603 4.959713 4.304058 0.000000 41 H 4.107968 4.799477 4.300900 4.958592 2.480097 42 H 2.674044 7.092492 8.497888 10.406844 8.890707 43 H 3.320306 6.076509 7.705976 9.815294 9.060292 41 42 43 41 H 0.000000 42 H 6.525454 0.000000 43 H 6.688680 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554065 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4943269367 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000071 -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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2841 1374. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2837 1371. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000808 0.000000136 0.000000273 2 9 -0.000001193 -0.000001349 0.000000580 3 9 -0.000001252 -0.000000032 -0.000000518 4 8 0.000000164 -0.000000051 -0.000000014 5 1 0.000000037 -0.000000324 0.000000297 6 7 -0.000000564 0.000000302 -0.000000563 7 7 -0.000001365 0.000000219 -0.000000722 8 7 -0.000000405 0.000000346 -0.000000472 9 7 0.000000400 0.000000119 -0.000000006 10 7 0.000001610 0.000000322 0.000000326 11 6 -0.000001196 0.000000300 -0.000000684 12 6 -0.000000746 0.000000458 -0.000000435 13 6 -0.000000473 0.000000466 -0.000000474 14 6 -0.000000349 0.000000148 -0.000000153 15 6 -0.000000722 -0.000000471 0.000000068 16 6 -0.000000804 -0.000000638 0.000000202 17 6 -0.000001161 -0.000000961 0.000000350 18 6 -0.000001555 -0.000001098 0.000000174 19 6 -0.000001672 -0.000000676 -0.000000097 20 6 -0.000001215 -0.000000298 -0.000000127 21 6 -0.000000171 0.000000010 -0.000000181 22 6 0.000000334 0.000000136 0.000000088 23 6 0.000001196 0.000000132 0.000000283 24 6 0.000000785 0.000000149 0.000000283 25 6 0.000001052 0.000000229 0.000000228 26 6 0.000001541 0.000000256 0.000000363 27 6 0.000001682 0.000000404 0.000000436 28 6 0.000001339 0.000000233 0.000000262 29 6 0.000000785 0.000000172 0.000000224 30 6 0.000000680 0.000000129 0.000000089 31 6 0.000001449 0.000000302 0.000000319 32 1 -0.000001549 0.000000207 -0.000000781 33 1 -0.000000052 0.000000380 -0.000000298 34 1 -0.000000482 -0.000000708 0.000000376 35 1 -0.000001926 -0.000001318 0.000000315 36 1 -0.000000471 0.000000103 -0.000000243 37 1 0.000001580 0.000000149 0.000000491 38 1 0.000001840 0.000000249 0.000000443 39 1 0.000002077 0.000000331 0.000000522 40 1 0.000000532 0.000000185 0.000000053 41 1 0.000000275 0.000000135 -0.000000013 42 1 -0.000000707 0.000000546 -0.000000693 43 1 -0.000000137 0.000000674 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000031 Search for a local minimum. Step number 47 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 47 DE= 3.64D-12 DEPred=-1.13D-11 R=-3.22D-01 Trust test=-3.22D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00277 0.00452 0.00462 0.00660 Eigenvalues --- 0.01176 0.01509 0.01542 0.01692 0.01798 Eigenvalues --- 0.01829 0.01857 0.01916 0.02039 0.02072 Eigenvalues --- 0.02075 0.02094 0.02138 0.02143 0.02178 Eigenvalues --- 0.02180 0.02192 0.02210 0.02216 0.02257 Eigenvalues --- 0.02312 0.02395 0.02468 0.02485 0.02527 Eigenvalues --- 0.02579 0.03242 0.04463 0.04746 0.05027 Eigenvalues --- 0.05532 0.06281 0.06577 0.07099 0.07345 Eigenvalues --- 0.07750 0.08372 0.09383 0.12074 0.12741 Eigenvalues --- 0.15231 0.15723 0.15835 0.15931 0.15949 Eigenvalues --- 0.15990 0.16004 0.16005 0.16038 0.16148 Eigenvalues --- 0.16261 0.16485 0.18906 0.20997 0.22025 Eigenvalues --- 0.22537 0.22949 0.23008 0.23612 0.23728 Eigenvalues --- 0.23918 0.24255 0.24539 0.24795 0.24963 Eigenvalues --- 0.25061 0.25166 0.25568 0.25872 0.26385 Eigenvalues --- 0.27436 0.28851 0.32126 0.33405 0.34330 Eigenvalues --- 0.34393 0.34821 0.34960 0.35230 0.35327 Eigenvalues --- 0.35367 0.35394 0.35448 0.35553 0.35766 Eigenvalues --- 0.35834 0.35976 0.36434 0.37128 0.40138 Eigenvalues --- 0.40478 0.40814 0.41282 0.41904 0.42481 Eigenvalues --- 0.43305 0.44324 0.44803 0.45554 0.45912 Eigenvalues --- 0.46403 0.46613 0.46773 0.47311 0.48826 Eigenvalues --- 0.49275 0.50847 0.51671 0.52339 0.52413 Eigenvalues --- 0.53536 0.54436 0.55168 0.56740 0.57179 Eigenvalues --- 0.60077 0.66517 1.27048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.67418981D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.57687063D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 -0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 -0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 -0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 -0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 -0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 -0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 -0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 -0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 -0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 -0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00000 -0.00000 3.13408 D5 -2.86981 -0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77011 0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D9 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D10 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D11 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10613 -0.00000 0.00000 -0.00000 -0.00000 -3.10614 D14 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D15 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13327 D16 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D17 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D18 3.10391 0.00000 0.00000 0.00000 0.00000 3.10391 D19 -0.03817 -0.00000 0.00000 -0.00000 -0.00000 -0.03817 D20 1.78261 0.00000 0.00000 -0.00000 -0.00000 1.78261 D21 -0.33255 -0.00000 0.00000 -0.00000 -0.00000 -0.33255 D22 -2.41129 -0.00000 0.00000 -0.00000 -0.00000 -2.41130 D23 -1.31030 0.00000 0.00000 0.00000 0.00000 -1.31030 D24 2.85773 0.00000 0.00000 -0.00000 -0.00000 2.85773 D25 0.77898 0.00000 0.00000 -0.00000 -0.00000 0.77898 D26 0.00948 0.00000 0.00000 0.00000 0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00001 -0.00001 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00001 -0.00001 -0.96698 D32 -3.01076 -0.00000 0.00000 -0.00001 -0.00001 -3.01076 D33 -3.04746 -0.00000 0.00000 -0.00001 -0.00001 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00001 -0.00001 1.12297 D35 -0.92081 -0.00000 0.00000 -0.00001 -0.00001 -0.92082 D36 -0.95883 -0.00000 0.00000 -0.00001 -0.00001 -0.95883 D37 -3.07158 -0.00000 0.00000 -0.00001 -0.00001 -3.07159 D38 1.16782 0.00000 0.00000 -0.00001 -0.00001 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04701 D40 -3.12787 0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08429 -0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 -0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 -0.00000 0.00000 -0.00000 -0.00000 1.02253 D45 0.09482 0.00000 0.00000 0.00001 0.00001 0.09483 D46 -3.03372 0.00000 0.00000 0.00000 0.00000 -3.03372 D47 -1.96088 0.00000 0.00000 0.00001 0.00001 -1.96088 D48 1.19376 0.00000 0.00000 0.00001 0.00001 1.19377 D49 2.22410 0.00000 0.00000 0.00001 0.00001 2.22411 D50 -0.90444 -0.00000 0.00000 0.00000 0.00000 -0.90444 D51 -3.10619 0.00000 0.00000 0.00000 0.00000 -3.10619 D52 -0.03186 0.00000 0.00000 0.00000 0.00000 -0.03186 D53 -0.02331 0.00000 0.00000 -0.00000 -0.00000 -0.02331 D54 3.05102 0.00000 0.00000 0.00000 0.00000 3.05102 D55 0.06023 0.00000 0.00000 0.00000 0.00000 0.06023 D56 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D57 -3.02156 0.00000 0.00000 0.00000 0.00000 -3.02156 D58 0.07757 -0.00000 0.00000 -0.00000 -0.00000 0.07757 D59 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 0.00000 0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 0.00000 0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D63 -3.10828 -0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09826 0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 -0.00000 0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08473 0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 0.00000 0.00000 -0.00001 -0.00001 -3.11445 D73 -3.06971 0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 0.00000 0.00000 -0.00000 -0.00000 0.01430 D75 0.00585 -0.00000 0.00000 0.00000 0.00000 0.00585 D76 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 0.00001 0.00001 -3.12784 D78 0.00313 0.00000 0.00000 0.00000 0.00000 0.00314 D79 -3.08225 0.00000 0.00000 0.00005 0.00005 -3.08220 D80 0.05952 0.00000 0.00000 0.00005 0.00005 0.05957 D81 0.07051 0.00000 0.00000 0.00005 0.00005 0.07056 D82 -3.07090 0.00000 0.00000 0.00005 0.00005 -3.07085 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00256 D86 -3.13376 0.00000 0.00000 0.00001 0.00001 -3.13375 D87 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.713313D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196444 5.350188 7.723159 2 9 0 -0.349436 7.412039 1.489267 3 9 0 2.971401 10.154757 4.811135 4 8 0 2.745312 5.923763 5.047993 5 1 0 1.798624 5.737169 4.995727 6 7 0 5.143338 6.097605 1.608034 7 7 0 4.904025 8.155715 2.515011 8 7 0 4.750549 7.200105 3.456648 9 7 0 1.891739 7.720059 8.748353 10 7 0 -0.117100 9.163167 15.934887 11 6 0 5.137811 7.444166 1.428359 12 6 0 4.891390 5.983092 2.897813 13 6 0 4.430256 7.545455 4.817262 14 6 0 2.935062 7.315248 5.140263 15 6 0 2.024675 8.095440 4.133445 16 6 0 1.202128 7.392419 3.247962 17 6 0 0.435216 8.101049 2.335394 18 6 0 0.406697 9.497952 2.326266 19 6 0 1.253121 10.175419 3.178920 20 6 0 2.059721 9.487343 4.041067 21 6 0 2.584426 7.837526 6.475200 22 6 0 2.216603 7.116235 7.597410 23 6 0 1.753635 5.498228 9.345097 24 6 0 1.639254 6.840776 9.727413 25 6 0 1.264653 7.316666 11.067937 26 6 0 1.062234 6.429262 12.132876 27 6 0 0.706621 6.900056 13.386417 28 6 0 0.548779 8.276649 13.592382 29 6 0 0.751089 9.173225 12.534591 30 6 0 1.105995 8.692032 11.285530 31 6 0 0.181531 8.766090 14.884558 32 1 0 5.317193 7.915497 0.471506 33 1 0 4.802886 5.067300 3.464010 34 1 0 1.185818 6.309773 3.205633 35 1 0 -0.324357 9.998859 1.692547 36 1 0 2.602151 8.914919 6.603878 37 1 0 1.589017 4.616060 9.948804 38 1 0 1.185079 5.360341 11.995471 39 1 0 0.551898 6.208742 14.207474 40 1 0 0.628594 10.238488 12.697444 41 1 0 1.264196 9.377134 10.460266 42 1 0 4.686267 8.593312 4.959626 43 1 0 5.020468 6.926676 5.497965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042311 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790476 4.945398 4.243645 0.000000 5 H 2.783326 4.440113 4.574337 0.966317 0.000000 6 N 6.829171 5.649107 5.606929 4.196912 4.774253 7 N 6.505904 5.404078 3.606022 4.007199 4.652616 8 N 5.305541 5.470406 3.705397 2.860490 3.636318 9 N 2.600030 7.603425 4.753431 4.200944 4.245318 10 N 9.344720 14.553225 11.587060 11.713736 11.622078 11 C 7.256783 5.487678 4.846010 4.597546 5.175917 12 C 5.563026 5.611786 4.974932 3.038493 3.745253 13 C 4.272394 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522385 3.618717 2.365658 2.464122 2.521125 16 C 5.018641 2.345366 3.633778 2.788992 2.479988 17 C 6.300569 1.344003 4.096247 4.175561 3.811060 18 C 7.038011 2.371358 3.630932 5.064755 4.817361 19 C 6.694985 3.613777 2.370029 4.878181 4.826637 20 C 5.540085 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800699 2.878962 2.392759 2.686602 22 C 1.770634 6.631852 4.191141 2.863748 2.974103 23 C 1.687803 8.354617 6.612339 4.430531 4.356161 24 C 2.559170 8.494014 6.076748 4.895023 4.861296 25 C 3.990339 9.714180 7.079217 6.353916 6.296957 26 C 4.679363 10.781701 8.433986 7.299579 7.208340 27 C 6.057570 11.954896 9.447633 8.639371 8.540987 28 C 6.762156 12.167158 9.300897 9.130576 9.050611 29 C 6.313046 11.238866 8.095984 8.401493 8.350945 30 C 5.004747 9.986162 6.894715 7.018372 6.983737 31 C 8.186201 13.474019 10.544459 10.555084 10.467967 32 H 8.300985 5.779272 5.417509 5.614785 6.131396 33 H 5.001392 5.995317 5.572370 2.734254 3.438092 34 H 4.727601 2.553019 4.533193 2.444446 1.976826 35 H 8.020777 2.594916 4.540035 6.106414 5.794829 36 H 3.758284 6.093419 2.210763 3.374654 3.651014 37 H 2.421034 9.118051 7.680090 5.202408 5.082696 38 H 4.390400 10.814089 8.819980 7.142774 7.036679 39 H 6.744478 12.806760 10.474550 9.422758 9.307684 40 H 7.148226 11.600369 8.227370 9.033905 8.997071 41 H 4.957534 9.324389 5.952472 6.588792 6.587575 42 H 4.934996 6.228731 2.323989 3.301758 4.061692 43 H 3.925802 6.718712 3.884703 2.526785 3.470944 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011830 6.936730 6.036994 0.000000 10 N 15.566908 14.363835 13.537137 7.600281 0.000000 11 C 1.358507 1.319762 2.079302 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800278 14.323518 13 C 3.592200 2.428422 1.439835 4.682738 12.120109 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482756 3.303576 2.947892 4.632058 12.041648 16 C 4.460835 3.850180 3.559751 5.553126 12.877654 17 C 5.168100 4.472752 4.548737 6.587310 13.652083 18 C 5.874861 4.697147 5.042510 6.827112 13.622812 19 C 5.850645 4.224818 4.600177 6.120066 12.869222 20 C 5.188321 3.491726 3.579603 5.030910 12.095727 21 C 5.767553 4.600531 3.769623 2.379251 9.926794 22 C 6.743591 5.842392 4.855289 1.339705 8.896608 23 C 8.468263 7.977297 6.822881 2.304714 7.768962 24 C 8.874414 8.025368 7.009406 1.339942 6.856458 25 C 10.296605 9.332822 8.372382 2.436479 5.385724 26 C 11.293259 10.499682 9.459112 3.716077 4.829116 27 C 12.611847 11.721022 10.725842 4.856804 3.506407 28 C 13.018556 11.903401 11.024832 5.057465 2.591648 29 C 12.171317 10.893769 10.114244 4.212882 3.509397 30 C 10.802089 9.572600 8.763562 2.828320 4.830575 31 C 14.422428 13.254441 12.406666 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437895 33 H 2.149903 3.232512 2.133460 6.590614 14.018031 34 H 4.273091 4.208269 3.682799 5.762723 13.110048 35 H 6.717337 5.604428 6.058032 7.738761 14.268343 36 H 6.273225 4.753299 4.178667 2.555611 9.722329 37 H 9.186763 8.875794 7.669463 3.341785 7.708451 38 H 11.140477 10.560483 9.434448 4.075710 5.628158 39 H 13.410427 12.627169 11.584115 5.820760 3.487140 40 H 12.669050 11.238291 10.564780 4.851117 3.491907 41 H 10.206129 8.824245 8.120639 2.463809 5.650243 42 H 4.203646 2.493001 2.050390 4.788153 11.993891 43 H 3.979198 3.228329 2.077160 4.580767 11.845922 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318213 3.260436 1.546910 0.000000 15 C 4.175316 3.769198 2.560646 1.565626 0.000000 16 C 4.336270 3.964778 3.592621 2.567064 1.398178 17 C 4.834109 4.965838 4.735894 3.838490 2.399874 18 C 5.235238 5.726550 5.119212 4.367540 2.801926 19 C 5.061129 5.558024 4.437912 3.854396 2.415104 20 C 4.524982 4.648135 3.161146 2.586977 1.395405 21 C 5.669667 4.643136 2.498230 1.475729 2.421500 22 C 6.833608 5.524917 3.579625 2.567754 3.604821 23 C 8.826894 7.186659 5.644176 4.730534 5.829261 24 C 9.026532 7.612847 5.691735 4.790217 5.745886 25 C 10.389373 9.037840 7.010301 6.158537 7.019352 26 C 11.499002 10.007392 8.130662 7.293085 8.227596 27 C 12.764273 11.329780 9.365491 8.552039 9.422510 28 C 13.027498 11.768283 9.623058 8.834984 9.575103 29 C 12.065711 10.962962 8.703050 7.930819 8.565215 30 C 10.722712 9.592777 7.362326 6.557844 7.235484 31 C 14.400746 13.176110 10.995092 10.229279 10.928558 32 H 1.081618 3.130889 4.450751 5.275618 4.927763 33 H 3.147307 1.080318 2.848051 3.369253 4.163680 34 H 4.479263 3.732658 3.827614 2.795287 2.180165 35 H 6.035854 6.692015 6.195916 5.450902 3.885735 36 H 5.947999 5.250823 2.899896 2.193614 2.666096 37 H 9.653502 7.905119 6.556425 5.676224 6.790750 38 H 11.473024 9.843370 8.175120 7.340162 8.366430 39 H 13.633145 12.115714 10.247172 9.440240 10.354456 40 H 12.455262 11.502720 9.154361 8.424731 8.937772 41 H 10.015818 9.048025 6.724766 5.945216 6.499980 42 H 3.740893 3.332626 1.088033 2.175499 2.830993 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538917 4.671889 4.971234 4.254830 2.987008 22 C 4.474722 5.641986 6.060800 5.459850 4.277188 23 C 6.408367 7.592683 8.189995 7.755538 6.643753 24 C 6.517566 7.594731 7.959695 7.358784 6.286146 25 C 7.820591 8.806845 9.050464 8.391018 7.397356 26 C 8.938061 9.958849 10.296416 9.707907 8.707710 27 C 10.162490 11.119404 11.365120 10.734042 9.790837 28 C 10.402680 11.258930 11.333011 10.608563 9.745580 29 C 9.466582 10.260261 10.219293 9.422580 8.599485 30 C 8.142526 8.994673 9.022579 8.242525 7.350126 31 C 11.761757 12.569333 12.581614 11.838770 11.028558 32 H 4.991601 5.228978 5.482451 5.380894 5.081692 33 H 4.291657 5.436355 6.344416 6.226957 5.233998 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855713 4.843337 3.890897 2.681399 37 H 7.263548 8.452243 9.128736 8.766449 7.671526 38 H 8.980453 10.069303 10.546053 10.045953 9.003870 39 H 11.042408 12.022509 12.328953 11.741177 10.787890 40 H 9.885431 10.581971 10.399950 9.539198 8.805975 41 H 7.480660 8.266144 8.179967 7.324983 6.469244 42 H 4.063392 5.019995 5.105651 4.178572 2.922633 43 H 4.456360 5.692586 6.161007 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730217 3.019366 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470041 5.545691 4.968257 3.756249 2.421082 30 C 5.104430 4.161588 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620880 5.694553 4.223811 32 H 6.596851 7.812233 9.863202 10.017688 11.360723 33 H 4.654352 5.288856 6.638586 7.237680 8.683228 34 H 3.870427 4.582642 6.218845 6.559053 7.926908 35 H 6.000513 7.045098 9.117853 8.853718 9.880134 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210314 4.846663 2.714176 2.746280 2.166531 39 H 8.159176 6.876607 5.058825 4.653252 3.404733 40 H 6.950266 6.187129 5.913883 4.624604 3.405423 41 H 4.471482 3.770237 4.065596 2.666619 2.148207 42 H 2.699243 3.903704 6.116554 5.923467 7.116792 43 H 2.778298 3.507886 5.245292 5.415553 6.729252 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502045 13.750761 13.965156 12.959522 11.631007 33 H 9.539217 10.890021 11.444705 10.749471 9.379866 34 H 8.928898 10.209134 10.590513 9.768204 8.424148 35 H 11.120483 12.141338 12.055474 10.926490 9.786676 36 H 6.254570 7.324994 7.311834 6.218240 4.919962 37 H 2.887105 4.220479 5.268555 5.306239 4.316677 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322995 9.471827 9.578286 8.555818 7.269467 43 H 7.741905 8.990977 9.345481 8.531629 7.206629 31 32 33 34 35 31 C 0.000000 32 H 15.324314 0.000000 33 H 12.863393 4.163150 0.000000 34 H 11.976617 5.207884 3.833234 0.000000 35 H 13.259140 6.136647 7.331233 4.263732 0.000000 36 H 8.628511 6.780582 5.431960 4.510083 5.818982 37 H 6.600411 10.705361 7.251561 6.964308 10.039985 38 H 4.577451 12.506197 9.271474 8.840966 11.399320 39 H 2.671262 14.638916 11.610160 11.020552 13.105579 40 H 2.674189 13.298601 11.376388 10.287845 11.048678 41 H 4.595639 10.878350 8.946765 7.876836 8.932130 42 H 10.900769 4.582655 3.831871 4.532569 6.144568 43 H 10.719463 5.131384 2.764344 4.509977 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611535 2.214942 0.000000 39 H 8.327160 4.663531 2.452276 0.000000 40 H 6.540512 6.331597 4.959713 4.304059 0.000000 41 H 4.107979 4.799472 4.300900 4.958593 2.480097 42 H 2.674048 7.092488 8.497854 10.406818 8.890733 43 H 3.320303 6.076494 7.705920 9.815248 9.060306 41 42 43 41 H 0.000000 42 H 6.525487 0.000000 43 H 6.688704 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169515 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4939035167 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000051 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2841 1374. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2319 1581. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000883 0.000000115 0.000000236 2 9 -0.000001177 -0.000001350 0.000000567 3 9 -0.000001279 -0.000000034 -0.000000481 4 8 0.000000076 0.000000005 0.000000062 5 1 0.000000109 -0.000000302 0.000000299 6 7 -0.000000969 0.000000294 -0.000000542 7 7 -0.000000975 0.000000373 -0.000000689 8 7 -0.000000913 0.000000371 -0.000000658 9 7 0.000000403 0.000000136 0.000000010 10 7 0.000001591 0.000000336 0.000000356 11 6 -0.000001223 0.000000301 -0.000000649 12 6 -0.000000117 0.000000330 -0.000000348 13 6 -0.000000551 0.000000364 -0.000000481 14 6 -0.000000344 0.000000053 -0.000000150 15 6 -0.000000753 -0.000000373 0.000000019 16 6 -0.000000775 -0.000000662 0.000000228 17 6 -0.000001208 -0.000001009 0.000000356 18 6 -0.000001589 -0.000001000 0.000000214 19 6 -0.000001620 -0.000000785 -0.000000076 20 6 -0.000001171 -0.000000288 -0.000000200 21 6 -0.000000176 0.000000086 -0.000000233 22 6 0.000000249 0.000000081 0.000000081 23 6 0.000001165 0.000000161 0.000000293 24 6 0.000000872 0.000000134 0.000000308 25 6 0.000001017 0.000000226 0.000000213 26 6 0.000001535 0.000000253 0.000000355 27 6 0.000001660 0.000000341 0.000000434 28 6 0.000001325 0.000000256 0.000000289 29 6 0.000000812 0.000000196 0.000000196 30 6 0.000000689 0.000000126 0.000000095 31 6 0.000001474 0.000000289 0.000000307 32 1 -0.000001574 0.000000220 -0.000000763 33 1 -0.000000040 0.000000406 -0.000000323 34 1 -0.000000480 -0.000000709 0.000000373 35 1 -0.000001916 -0.000001327 0.000000304 36 1 -0.000000461 0.000000110 -0.000000238 37 1 0.000001564 0.000000149 0.000000459 38 1 0.000001812 0.000000273 0.000000473 39 1 0.000002069 0.000000335 0.000000521 40 1 0.000000543 0.000000183 0.000000056 41 1 0.000000291 0.000000134 -0.000000004 42 1 -0.000000738 0.000000527 -0.000000696 43 1 -0.000000091 0.000000675 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000725 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 0.000000027 Search for a local minimum. Step number 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 48 DE= -4.37D-11 DEPred=-6.71D-12 R= 6.50D+00 Trust test= 6.50D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00279 0.00427 0.00480 0.00662 Eigenvalues --- 0.01173 0.01510 0.01541 0.01701 0.01798 Eigenvalues --- 0.01829 0.01847 0.01889 0.02038 0.02073 Eigenvalues --- 0.02075 0.02102 0.02138 0.02143 0.02179 Eigenvalues --- 0.02180 0.02193 0.02210 0.02216 0.02260 Eigenvalues --- 0.02314 0.02396 0.02477 0.02486 0.02528 Eigenvalues --- 0.02554 0.03323 0.04492 0.04754 0.05030 Eigenvalues --- 0.05532 0.06281 0.06576 0.07139 0.07344 Eigenvalues --- 0.07752 0.08374 0.09389 0.12104 0.12724 Eigenvalues --- 0.15246 0.15732 0.15835 0.15932 0.15951 Eigenvalues --- 0.15990 0.16003 0.16005 0.16040 0.16149 Eigenvalues --- 0.16254 0.16476 0.18923 0.21006 0.22028 Eigenvalues --- 0.22552 0.22961 0.23007 0.23604 0.23702 Eigenvalues --- 0.23916 0.24252 0.24553 0.24798 0.24955 Eigenvalues --- 0.25054 0.25177 0.25599 0.25872 0.26401 Eigenvalues --- 0.27477 0.28868 0.32138 0.33409 0.34327 Eigenvalues --- 0.34376 0.34817 0.34960 0.35229 0.35328 Eigenvalues --- 0.35367 0.35393 0.35449 0.35555 0.35765 Eigenvalues --- 0.35839 0.35980 0.36395 0.37060 0.40163 Eigenvalues --- 0.40513 0.40822 0.41315 0.41889 0.42485 Eigenvalues --- 0.43327 0.44355 0.44830 0.45555 0.45926 Eigenvalues --- 0.46411 0.46620 0.46765 0.47369 0.48841 Eigenvalues --- 0.49297 0.50883 0.51669 0.52305 0.52421 Eigenvalues --- 0.53566 0.54426 0.55183 0.56752 0.57309 Eigenvalues --- 0.60091 0.66493 1.27061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.56396162D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.25637493D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18949 R3 2.53980 0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 -0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 -0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94745 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86981 D6 -0.77012 0.00000 0.00000 0.00000 0.00000 -0.77011 D7 1.29464 -0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 -0.00000 0.00000 -0.00000 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D27 -3.08130 -0.00000 0.00000 -0.00000 -0.00000 -3.08130 D28 -0.00991 0.00000 0.00000 0.00000 0.00000 -0.00991 D29 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 0.00000 0.00000 0.00001 0.00001 1.14578 D31 -0.96698 0.00000 0.00000 0.00001 0.00001 -0.96697 D32 -3.01076 0.00000 0.00000 0.00001 0.00001 -3.01076 D33 -3.04746 -0.00000 0.00000 0.00001 0.00001 -3.04746 D34 1.12297 0.00000 0.00000 0.00001 0.00001 1.12297 D35 -0.92082 0.00000 0.00000 0.00001 0.00001 -0.92081 D36 -0.95883 0.00000 0.00000 0.00001 0.00001 -0.95883 D37 -3.07159 0.00000 0.00000 0.00001 0.00001 -3.07158 D38 1.16781 0.00000 0.00000 0.00001 0.00001 1.16782 D39 -0.04701 -0.00000 0.00000 0.00000 0.00000 -0.04701 D40 -3.12787 -0.00000 0.00000 0.00000 0.00000 -3.12787 D41 1.99656 0.00000 0.00000 0.00000 0.00000 1.99656 D42 -1.08430 -0.00000 0.00000 0.00000 0.00000 -1.08429 D43 -2.17980 0.00000 0.00000 0.00000 0.00000 -2.17980 D44 1.02253 0.00000 0.00000 0.00000 0.00000 1.02253 D45 0.09483 -0.00000 0.00000 -0.00001 -0.00001 0.09482 D46 -3.03372 0.00000 0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96088 -0.00000 0.00000 -0.00001 -0.00001 -1.96088 D48 1.19377 -0.00000 0.00000 -0.00001 -0.00001 1.19376 D49 2.22411 -0.00000 0.00000 -0.00001 -0.00001 2.22410 D50 -0.90444 -0.00000 0.00000 -0.00000 -0.00000 -0.90444 D51 -3.10619 -0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 -0.00000 0.00000 -0.00000 -0.00000 -0.03186 D53 -0.02331 -0.00000 0.00000 0.00000 0.00000 -0.02331 D54 3.05102 0.00000 0.00000 -0.00000 -0.00000 3.05102 D55 0.06023 -0.00000 0.00000 -0.00000 -0.00000 0.06023 D56 -3.12382 0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 -0.00000 0.00000 -0.00000 -0.00000 -3.02156 D58 0.07757 0.00000 0.00000 -0.00000 -0.00000 0.07757 D59 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09826 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08473 D72 -3.11445 -0.00000 0.00000 0.00001 0.00001 -3.11445 D73 -3.06971 -0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00585 0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 0.00000 0.00000 -0.00001 -0.00001 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 -3.08220 -0.00000 0.00000 -0.00005 -0.00005 -3.08225 D80 0.05957 -0.00000 0.00000 -0.00005 -0.00005 0.05952 D81 0.07056 -0.00000 0.00000 -0.00006 -0.00006 0.07051 D82 -3.07085 -0.00000 0.00000 -0.00005 -0.00005 -3.07091 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D85 0.00256 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00001 -0.00001 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13915 D88 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 0.00000 0.00000 0.00000 0.00000 3.13549 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.870287D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196463 5.350184 7.723165 2 9 0 -0.349447 7.412009 1.489290 3 9 0 2.971395 10.154752 4.811131 4 8 0 2.745333 5.923758 5.047998 5 1 0 1.798646 5.737157 4.995734 6 7 0 5.143333 6.097633 1.608016 7 7 0 4.904019 8.155736 2.515008 8 7 0 4.750552 7.200121 3.456639 9 7 0 1.891747 7.720056 8.748354 10 7 0 -0.117115 9.163179 15.934878 11 6 0 5.137799 7.444195 1.428349 12 6 0 4.891396 5.983111 2.897797 13 6 0 4.430264 7.545460 4.817257 14 6 0 2.935074 7.315244 5.140266 15 6 0 2.024677 8.095429 4.133451 16 6 0 1.202127 7.392401 3.247975 17 6 0 0.435206 8.101025 2.335410 18 6 0 0.406680 9.497928 2.326280 19 6 0 1.253106 10.175402 3.178926 20 6 0 2.059714 9.487332 4.041070 21 6 0 2.584439 7.837522 6.475203 22 6 0 2.216616 7.116232 7.597413 23 6 0 1.753647 5.498226 9.345101 24 6 0 1.639260 6.840774 9.727414 25 6 0 1.264653 7.316666 11.067936 26 6 0 1.062170 6.429260 12.132861 27 6 0 0.706553 6.900057 13.386400 28 6 0 0.548772 8.276656 13.592377 29 6 0 0.751146 9.173233 12.534600 30 6 0 1.106055 8.692037 11.285541 31 6 0 0.181520 8.766099 14.884550 32 1 0 5.317172 7.915532 0.471498 33 1 0 4.802901 5.067315 3.463988 34 1 0 1.185823 6.309755 3.205648 35 1 0 -0.324382 9.998829 1.692564 36 1 0 2.602160 8.914915 6.603879 37 1 0 1.589033 4.616057 9.948808 38 1 0 1.184963 5.360335 11.995447 39 1 0 0.551778 6.208742 14.207446 40 1 0 0.628698 10.238500 12.697462 41 1 0 1.264304 9.377141 10.460288 42 1 0 4.686270 8.593319 4.959625 43 1 0 5.020484 6.926682 5.497953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042299 0.000000 3 F 5.671361 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783323 4.440110 4.574337 0.966317 0.000000 6 N 6.829185 5.649098 5.606913 4.196917 4.774254 7 N 6.505911 5.404085 3.606007 4.007205 4.652620 8 N 5.305551 5.470407 3.705387 2.860494 3.636320 9 N 2.600030 7.603411 4.753432 4.200944 4.245317 10 N 9.344721 14.553199 11.587056 11.713737 11.622076 11 C 7.256793 5.487679 4.845992 4.597551 5.175920 12 C 5.563042 5.611781 4.974921 3.038499 3.745255 13 C 4.272400 5.825703 2.989438 2.349926 3.198004 14 C 3.328419 4.911931 2.858751 1.407391 1.950055 15 C 4.522380 3.618717 2.365658 2.464122 2.521124 16 C 5.018633 2.345366 3.633778 2.788992 2.479985 17 C 6.300560 1.344003 4.096247 4.175561 3.811057 18 C 7.038002 2.371358 3.630932 5.064755 4.817359 19 C 6.694979 3.613777 2.370029 4.878181 4.826636 20 C 5.540082 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800696 2.878962 2.392759 2.686602 22 C 1.770633 6.631843 4.191141 2.863748 2.974102 23 C 1.687803 8.354599 6.612339 4.430532 4.356157 24 C 2.559170 8.493996 6.076749 4.895023 4.861294 25 C 3.990340 9.714158 7.079217 6.353917 6.296955 26 C 4.679364 10.781655 8.433989 7.299580 7.208328 27 C 6.057571 11.954851 9.447634 8.639371 8.540977 28 C 6.762158 12.167133 9.300894 9.130576 9.050609 29 C 6.313047 11.238866 8.095978 8.401493 8.350951 30 C 5.004748 9.986166 6.894710 7.018373 6.983744 31 C 8.186203 13.473993 10.544455 10.555084 10.467965 32 H 8.300994 5.779274 5.417489 5.614791 6.131399 33 H 5.001411 5.995308 5.572362 2.734258 3.438093 34 H 4.727592 2.553018 4.533193 2.444447 1.976822 35 H 8.020767 2.594916 4.540035 6.106414 5.794827 36 H 3.758284 6.093418 2.210764 3.374654 3.651015 37 H 2.421033 9.118032 7.680091 5.202408 5.082691 38 H 4.390402 10.814024 8.819987 7.142776 7.036660 39 H 6.744480 12.806699 10.474554 9.422759 9.307669 40 H 7.148227 11.600385 8.227360 9.033905 8.997082 41 H 4.957534 9.324417 5.952463 6.588792 6.587591 42 H 4.934999 6.228737 2.323988 3.301757 4.061691 43 H 3.925813 6.718712 3.884704 2.526783 3.470942 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011835 6.936729 6.036998 0.000000 10 N 15.566916 14.363832 13.537142 7.600280 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524446 12 C 1.319137 2.206125 1.346571 6.800286 14.323530 13 C 3.592200 2.428422 1.439835 4.682743 12.120115 14 C 4.340020 3.387500 2.478672 3.777659 11.369010 15 C 4.482747 3.303575 2.947888 4.632053 12.041639 16 C 4.460829 3.850185 3.559751 5.553116 12.877638 17 C 5.168089 4.472756 4.548735 6.587299 13.652061 18 C 5.874844 4.697144 5.042505 6.827101 13.622789 19 C 5.850626 4.224808 4.600169 6.120059 12.869204 20 C 5.188305 3.491717 3.579595 5.030905 12.095716 21 C 5.767553 4.600529 3.769623 2.379251 9.926793 22 C 6.743596 5.842393 4.855294 1.339705 8.896607 23 C 8.468278 7.977304 6.822893 2.304714 7.768964 24 C 8.874425 8.025372 7.009414 1.339942 6.856459 25 C 10.296615 9.332824 8.372390 2.436479 5.385724 26 C 11.293283 10.499697 9.459134 3.716079 4.829116 27 C 12.611869 11.721034 10.725862 4.856805 3.506407 28 C 13.018565 11.903400 11.024838 5.057464 2.591648 29 C 12.171313 10.893755 10.114237 4.212880 3.509397 30 C 10.802085 9.572587 8.763554 2.828318 4.830575 31 C 14.422436 13.254438 12.406671 6.455384 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437890 33 H 2.149903 3.232512 2.133461 6.590627 14.018051 34 H 4.273091 4.208280 3.682803 5.762713 13.110033 35 H 6.717320 5.604426 6.058027 7.738748 14.268314 36 H 6.273220 4.753291 4.178663 2.555611 9.722327 37 H 9.186780 8.875802 7.669475 3.341785 7.708456 38 H 11.140513 10.560511 9.434483 4.075713 5.628157 39 H 13.410456 12.627189 11.584143 5.820761 3.487140 40 H 12.669038 11.238267 10.564763 4.851114 3.491908 41 H 10.206113 8.824219 8.120618 2.463805 5.650242 42 H 4.203646 2.493000 2.050390 4.788154 11.993892 43 H 3.979199 3.228328 2.077160 4.580780 11.845938 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517520 0.000000 14 C 4.318212 3.260436 1.546910 0.000000 15 C 4.175310 3.769192 2.560646 1.565627 0.000000 16 C 4.336270 3.964774 3.592623 2.567064 1.398178 17 C 4.834105 4.965831 4.735895 3.838490 2.399874 18 C 5.235226 5.726540 5.119212 4.367540 2.801926 19 C 5.061112 5.558012 4.437911 3.854396 2.415104 20 C 4.524967 4.648124 3.161145 2.586977 1.395405 21 C 5.669664 4.643138 2.498231 1.475729 2.421498 22 C 6.833610 5.524926 3.579629 2.567754 3.604817 23 C 8.826904 7.186676 5.644185 4.730535 5.829255 24 C 9.026537 7.612861 5.691742 4.790218 5.745880 25 C 10.389377 9.037854 7.010309 6.158537 7.019344 26 C 11.499019 10.007419 8.130685 7.293088 8.227582 27 C 12.764287 11.329806 9.365510 8.552041 9.422496 28 C 13.027499 11.768296 9.623064 8.834984 9.575094 29 C 12.065700 10.962962 8.703042 7.930816 8.565212 30 C 10.722701 9.592776 7.362317 6.557841 7.235483 31 C 14.400746 13.176123 10.995098 10.229278 10.928549 32 H 1.081618 3.130889 4.450750 5.275617 4.927757 33 H 3.147307 1.080318 2.848052 3.369254 4.163674 34 H 4.479270 3.732659 3.827617 2.795287 2.180166 35 H 6.035842 6.692005 6.195917 5.450902 3.885735 36 H 5.947991 5.250821 2.899895 2.193614 2.666095 37 H 9.653514 7.905138 6.556433 5.676224 6.790743 38 H 11.473053 9.843411 8.175156 7.340168 8.366412 39 H 13.633167 12.115748 10.247200 9.440243 10.354438 40 H 12.455241 11.502711 9.154343 8.424726 8.937774 41 H 10.015796 9.048011 6.724742 5.945210 6.499986 42 H 3.740892 3.332626 1.088033 2.175499 2.830996 43 H 4.104054 2.769080 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538914 4.671886 4.971232 4.254829 2.987007 22 C 4.474714 5.641978 6.060792 5.459844 4.277185 23 C 6.408355 7.592668 8.189981 7.755528 6.643748 24 C 6.517554 7.594716 7.959681 7.358774 6.286141 25 C 7.820577 8.806827 9.050447 8.391006 7.397348 26 C 8.938033 9.958812 10.296380 9.707883 8.707697 27 C 10.162463 11.119367 11.365083 10.734017 9.790824 28 C 10.402664 11.258910 11.332989 10.608548 9.745571 29 C 9.466581 10.260259 10.219290 9.422576 8.599481 30 C 8.142527 8.994675 9.022580 8.242524 7.350124 31 C 11.761742 12.569312 12.581591 11.838753 11.028548 32 H 4.991602 5.228974 5.482438 5.380875 5.081676 33 H 4.291650 5.436345 6.344405 6.226946 5.233989 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855712 4.843336 3.890897 2.681399 37 H 7.263535 8.452228 9.128722 8.766439 7.671521 38 H 8.980415 10.069252 10.546004 10.045922 9.003856 39 H 11.042372 12.022460 12.328905 11.741145 10.787874 40 H 9.885438 10.581982 10.399959 9.539202 8.805974 41 H 7.480676 8.266167 8.179988 7.324996 6.469249 42 H 4.063397 5.020000 5.105655 4.178575 2.922635 43 H 4.456360 5.692586 6.161008 5.488643 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470987 0.000000 26 C 6.025745 4.730218 3.019367 2.507699 1.400912 27 C 7.222876 5.986601 4.403821 3.776458 2.420808 28 C 7.415588 6.329919 5.216393 4.264840 2.794078 29 C 6.470037 5.545690 4.968259 3.756249 2.421082 30 C 5.104427 4.161586 3.792772 2.477750 1.401482 31 C 8.795078 7.743775 6.620883 5.694553 4.223811 32 H 6.596847 7.812234 9.863210 10.017691 11.360724 33 H 4.654357 5.288868 6.638608 7.237699 8.683248 34 H 3.870424 4.582635 6.218832 6.559041 7.926894 35 H 6.000510 7.045090 9.117837 8.853701 9.880113 36 H 1.085194 2.090698 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941251 38 H 6.210321 4.846667 2.714176 2.746281 2.166532 39 H 8.159180 6.876609 5.058826 4.653253 3.404733 40 H 6.950260 6.187127 5.913885 4.624603 3.405423 41 H 4.471474 3.770233 4.065598 2.666618 2.148207 42 H 2.699241 3.903704 6.116558 5.923470 7.116795 43 H 2.778303 3.507896 5.245308 5.415570 6.729269 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502058 13.750771 13.965154 12.959508 11.630993 33 H 9.539252 10.890053 11.444725 10.749478 9.379871 34 H 8.928869 10.209107 10.590499 9.768203 8.424150 35 H 11.120439 12.141294 12.055448 10.926487 9.786678 36 H 6.254574 7.324996 7.311832 6.218234 4.919956 37 H 2.887105 4.220482 5.268559 5.306244 4.316681 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323015 9.471844 9.578287 8.555802 7.269450 43 H 7.741944 8.991012 9.345498 8.531626 7.206623 31 32 33 34 35 31 C 0.000000 32 H 15.324310 0.000000 33 H 12.863413 4.163150 0.000000 34 H 11.976602 5.207893 3.833230 0.000000 35 H 13.259113 6.136633 7.331221 4.263732 0.000000 36 H 8.628509 6.780572 5.431961 4.510082 5.818981 37 H 6.600416 10.705371 7.251584 6.964295 10.039968 38 H 4.577450 12.506222 9.271522 8.840925 11.399261 39 H 2.671262 14.638933 11.610201 11.020515 13.105521 40 H 2.674189 13.298577 11.376386 10.287854 11.048691 41 H 4.595639 10.878325 8.946758 7.876853 8.932156 42 H 10.900769 4.582654 3.831871 4.532574 6.144573 43 H 10.719479 5.131384 2.764345 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611543 2.214938 0.000000 39 H 8.327164 4.663532 2.452275 0.000000 40 H 6.540503 6.331603 4.959713 4.304058 0.000000 41 H 4.107968 4.799477 4.300900 4.958592 2.480097 42 H 2.674044 7.092491 8.497890 10.406845 8.890705 43 H 3.320306 6.076508 7.705978 9.815296 9.060289 41 42 43 41 H 0.000000 42 H 6.525452 0.000000 43 H 6.688677 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554065 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4943218335 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 2140 1846. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2915 924. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000808 0.000000130 0.000000282 2 9 -0.000001204 -0.000001361 0.000000574 3 9 -0.000001270 -0.000000051 -0.000000536 4 8 0.000000131 -0.000000062 -0.000000005 5 1 0.000000063 -0.000000323 0.000000295 6 7 -0.000000540 0.000000257 -0.000000522 7 7 -0.000001384 0.000000246 -0.000000756 8 7 -0.000000377 0.000000305 -0.000000469 9 7 0.000000391 0.000000083 0.000000013 10 7 0.000001609 0.000000324 0.000000335 11 6 -0.000001198 0.000000337 -0.000000675 12 6 -0.000000782 0.000000448 -0.000000469 13 6 -0.000000471 0.000000482 -0.000000441 14 6 -0.000000348 0.000000114 -0.000000159 15 6 -0.000000716 -0.000000443 0.000000076 16 6 -0.000000800 -0.000000647 0.000000199 17 6 -0.000001160 -0.000000986 0.000000341 18 6 -0.000001573 -0.000001111 0.000000153 19 6 -0.000001643 -0.000000610 -0.000000070 20 6 -0.000001190 -0.000000300 -0.000000095 21 6 -0.000000173 0.000000019 -0.000000156 22 6 0.000000332 0.000000143 0.000000079 23 6 0.000001195 0.000000163 0.000000282 24 6 0.000000798 0.000000160 0.000000277 25 6 0.000001052 0.000000211 0.000000220 26 6 0.000001556 0.000000266 0.000000335 27 6 0.000001695 0.000000349 0.000000423 28 6 0.000001344 0.000000241 0.000000243 29 6 0.000000786 0.000000200 0.000000186 30 6 0.000000671 0.000000116 0.000000091 31 6 0.000001436 0.000000316 0.000000359 32 1 -0.000001548 0.000000206 -0.000000786 33 1 -0.000000050 0.000000402 -0.000000306 34 1 -0.000000484 -0.000000713 0.000000374 35 1 -0.000001935 -0.000001312 0.000000306 36 1 -0.000000470 0.000000099 -0.000000247 37 1 0.000001582 0.000000162 0.000000475 38 1 0.000001838 0.000000264 0.000000456 39 1 0.000002081 0.000000329 0.000000531 40 1 0.000000526 0.000000187 0.000000054 41 1 0.000000269 0.000000134 -0.000000004 42 1 -0.000000704 0.000000547 -0.000000694 43 1 -0.000000142 0.000000679 -0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000035 Search for a local minimum. Step number 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 49 DE= 3.05D-11 DEPred=-6.87D-12 R=-4.43D+00 Trust test=-4.43D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00272 0.00451 0.00462 0.00657 Eigenvalues --- 0.01170 0.01503 0.01538 0.01692 0.01798 Eigenvalues --- 0.01829 0.01839 0.01925 0.02040 0.02072 Eigenvalues --- 0.02075 0.02093 0.02138 0.02143 0.02178 Eigenvalues --- 0.02180 0.02192 0.02210 0.02216 0.02255 Eigenvalues --- 0.02311 0.02398 0.02475 0.02485 0.02527 Eigenvalues --- 0.02594 0.03344 0.04458 0.04743 0.05029 Eigenvalues --- 0.05533 0.06292 0.06576 0.07096 0.07331 Eigenvalues --- 0.07748 0.08372 0.09375 0.12063 0.12745 Eigenvalues --- 0.15241 0.15729 0.15838 0.15932 0.15948 Eigenvalues --- 0.15989 0.16003 0.16005 0.16036 0.16153 Eigenvalues --- 0.16256 0.16477 0.18899 0.21029 0.22026 Eigenvalues --- 0.22541 0.22954 0.23005 0.23609 0.23716 Eigenvalues --- 0.23917 0.24255 0.24558 0.24790 0.24964 Eigenvalues --- 0.25065 0.25174 0.25584 0.25874 0.26384 Eigenvalues --- 0.27431 0.28876 0.32087 0.33416 0.34337 Eigenvalues --- 0.34380 0.34826 0.34960 0.35232 0.35328 Eigenvalues --- 0.35368 0.35393 0.35448 0.35554 0.35769 Eigenvalues --- 0.35840 0.35979 0.36402 0.37112 0.40176 Eigenvalues --- 0.40514 0.40805 0.41322 0.41889 0.42482 Eigenvalues --- 0.43306 0.44290 0.44798 0.45542 0.45878 Eigenvalues --- 0.46420 0.46615 0.46772 0.47276 0.48825 Eigenvalues --- 0.49288 0.50832 0.51670 0.52325 0.52446 Eigenvalues --- 0.53547 0.54418 0.55148 0.56729 0.57179 Eigenvalues --- 0.60077 0.66474 1.27035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.53217183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.07105861D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18949 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53168 R14 2.53212 0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 -0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 -0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 -0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 -0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 -0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 -0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 -0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 -0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 -0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00001 -0.00001 3.13408 D5 -2.86981 -0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77011 0.00000 0.00000 -0.00001 -0.00001 -0.77012 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D9 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D10 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D11 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10613 -0.00000 0.00000 -0.00000 -0.00000 -3.10614 D14 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D15 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13328 D16 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D17 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D18 3.10391 0.00000 0.00000 0.00000 0.00000 3.10391 D19 -0.03817 -0.00000 0.00000 -0.00000 -0.00000 -0.03817 D20 1.78261 0.00000 0.00000 0.00000 0.00000 1.78261 D21 -0.33254 -0.00000 0.00000 0.00000 0.00000 -0.33254 D22 -2.41129 -0.00000 0.00000 0.00000 0.00000 -2.41129 D23 -1.31030 0.00000 0.00000 0.00000 0.00000 -1.31029 D24 2.85773 0.00000 0.00000 0.00000 0.00000 2.85774 D25 0.77898 0.00000 0.00000 0.00000 0.00000 0.77899 D26 0.00948 0.00000 0.00000 0.00000 0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00001 0.00001 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00001 -0.00001 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00001 -0.00001 -0.96698 D32 -3.01076 -0.00000 0.00000 -0.00001 -0.00001 -3.01077 D33 -3.04746 -0.00000 0.00000 -0.00001 -0.00001 -3.04747 D34 1.12297 -0.00000 0.00000 -0.00001 -0.00001 1.12297 D35 -0.92081 -0.00000 0.00000 -0.00001 -0.00001 -0.92082 D36 -0.95883 -0.00000 0.00000 -0.00001 -0.00001 -0.95884 D37 -3.07158 -0.00000 0.00000 -0.00001 -0.00001 -3.07159 D38 1.16782 0.00000 0.00000 -0.00001 -0.00001 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04702 D40 -3.12787 0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00001 -0.00001 1.99656 D42 -1.08429 -0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 -0.00000 0.00000 -0.00001 -0.00001 -2.17981 D44 1.02253 -0.00000 0.00000 -0.00000 -0.00000 1.02252 D45 0.09482 0.00000 0.00000 0.00001 0.00001 0.09483 D46 -3.03372 0.00000 0.00000 0.00001 0.00001 -3.03372 D47 -1.96088 0.00000 0.00000 0.00001 0.00001 -1.96087 D48 1.19376 0.00000 0.00000 0.00001 0.00001 1.19377 D49 2.22410 0.00000 0.00000 0.00001 0.00001 2.22411 D50 -0.90444 0.00000 0.00000 0.00001 0.00001 -0.90443 D51 -3.10619 0.00000 0.00000 0.00000 0.00000 -3.10619 D52 -0.03186 0.00000 0.00000 0.00000 0.00000 -0.03186 D53 -0.02331 0.00000 0.00000 -0.00000 -0.00000 -0.02331 D54 3.05102 0.00000 0.00000 -0.00000 -0.00000 3.05102 D55 0.06023 0.00000 0.00000 -0.00000 -0.00000 0.06023 D56 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D57 -3.02156 0.00000 0.00000 -0.00000 -0.00000 -3.02156 D58 0.07757 -0.00000 0.00000 -0.00000 -0.00000 0.07757 D59 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 0.00000 0.00000 -0.06255 D61 0.06313 0.00000 0.00000 0.00000 0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D63 -3.10828 -0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09826 0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 -0.00000 0.00000 -0.00000 -0.00000 0.09523 D66 -2.98141 0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 -0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08473 0.00000 0.00000 -0.00001 -0.00001 0.08472 D72 -3.11445 0.00000 0.00000 -0.00001 -0.00001 -3.11446 D73 -3.06971 0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 0.00000 0.00000 -0.00000 -0.00000 0.01429 D75 0.00585 -0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 0.00001 0.00001 -3.12783 D78 0.00313 0.00000 0.00000 0.00001 0.00001 0.00314 D79 -3.08225 0.00000 0.00000 0.00008 0.00008 -3.08217 D80 0.05952 0.00000 0.00000 0.00008 0.00008 0.05960 D81 0.07051 0.00000 0.00000 0.00009 0.00009 0.07059 D82 -3.07091 0.00000 0.00000 0.00008 0.00008 -3.07082 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00001 0.00001 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00257 D86 -3.13376 0.00000 0.00000 0.00001 0.00001 -3.13375 D87 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14042 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13549 -0.00000 0.00000 -0.00001 -0.00001 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00001 -0.00001 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000353 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.562927D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196432 5.350189 7.723157 2 9 0 -0.349425 7.412052 1.489249 3 9 0 2.971401 10.154758 4.811137 4 8 0 2.745298 5.923765 5.047992 5 1 0 1.798609 5.737175 4.995723 6 7 0 5.143336 6.097595 1.608042 7 7 0 4.904032 8.155707 2.515018 8 7 0 4.750546 7.200099 3.456654 9 7 0 1.891733 7.720060 8.748353 10 7 0 -0.117089 9.163161 15.934894 11 6 0 5.137818 7.444156 1.428367 12 6 0 4.891381 5.983084 2.897820 13 6 0 4.430248 7.545450 4.817266 14 6 0 2.935052 7.315250 5.140263 15 6 0 2.024674 8.095445 4.133440 16 6 0 1.202129 7.392427 3.247953 17 6 0 0.435225 8.101060 2.335380 18 6 0 0.406712 9.497963 2.326251 19 6 0 1.253134 10.175427 3.178910 20 6 0 2.059724 9.487348 4.041063 21 6 0 2.584416 7.837528 6.475200 22 6 0 2.216593 7.116237 7.597409 23 6 0 1.753628 5.498229 9.345096 24 6 0 1.639251 6.840778 9.727413 25 6 0 1.264653 7.316666 11.067939 26 6 0 1.062270 6.429263 12.132886 27 6 0 0.706660 6.900056 13.386428 28 6 0 0.548785 8.276646 13.592386 29 6 0 0.751060 9.173221 12.534588 30 6 0 1.105963 8.692030 11.285526 31 6 0 0.181540 8.766085 14.884564 32 1 0 5.317208 7.915486 0.471515 33 1 0 4.802870 5.067292 3.464016 34 1 0 1.185816 6.309781 3.205623 35 1 0 -0.324335 9.998872 1.692525 36 1 0 2.602143 8.914921 6.603878 37 1 0 1.589008 4.616062 9.948803 38 1 0 1.185144 5.360345 11.995486 39 1 0 0.551965 6.208743 14.207491 40 1 0 0.628539 10.238481 12.697436 41 1 0 1.264137 9.377131 10.460256 42 1 0 4.686262 8.593307 4.959630 43 1 0 5.020456 6.926671 5.497972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042320 0.000000 3 F 5.671360 5.439234 0.000000 4 O 2.790475 4.945397 4.243645 0.000000 5 H 2.783328 4.440115 4.574337 0.966317 0.000000 6 N 6.829164 5.649100 5.606933 4.196911 4.774252 7 N 6.505900 5.404076 3.606028 4.007200 4.652618 8 N 5.305535 5.470402 3.705401 2.860490 3.636318 9 N 2.600030 7.603437 4.753431 4.200943 4.245320 10 N 9.344719 14.553248 11.587062 11.713735 11.622080 11 C 7.256778 5.487674 4.846015 4.597546 5.175919 12 C 5.563019 5.611780 4.974935 3.038492 3.745252 13 C 4.272389 5.825699 2.989442 2.349927 3.198005 14 C 3.328417 4.911931 2.858751 1.407391 1.950055 15 C 4.522389 3.618717 2.365658 2.464122 2.521126 16 C 5.018648 2.345366 3.633778 2.788992 2.479989 17 C 6.300577 1.344003 4.096247 4.175561 3.811062 18 C 7.038019 2.371358 3.630932 5.064755 4.817363 19 C 6.694991 3.613777 2.370029 4.878181 4.826638 20 C 5.540089 4.077083 1.367336 3.766037 3.878576 21 C 2.809766 5.800703 2.878961 2.392759 2.686602 22 C 1.770634 6.631861 4.191140 2.863747 2.974104 23 C 1.687803 8.354632 6.612338 4.430530 4.356164 24 C 2.559170 8.494029 6.076748 4.895022 4.861299 25 C 3.990339 9.714198 7.079218 6.353915 6.296960 26 C 4.679362 10.781733 8.433985 7.299577 7.208348 27 C 6.057569 11.954929 9.447632 8.639369 8.540994 28 C 6.762155 12.167179 9.300899 9.130575 9.050613 29 C 6.313045 11.238874 8.095988 8.401492 8.350944 30 C 5.004747 9.986167 6.894718 7.018371 6.983734 31 C 8.186200 13.474041 10.544461 10.555083 10.467969 32 H 8.300982 5.779269 5.417516 5.614785 6.131398 33 H 5.001382 5.995310 5.572371 2.734250 3.438088 34 H 4.727607 2.553019 4.533193 2.444445 1.976828 35 H 8.020788 2.594916 4.540035 6.106415 5.794831 36 H 3.758284 6.093422 2.210762 3.374653 3.651013 37 H 2.421035 9.118066 7.680090 5.202407 5.082699 38 H 4.390399 10.814130 8.819976 7.142772 7.036691 39 H 6.744477 12.806800 10.474549 9.422757 9.307694 40 H 7.148226 11.600369 8.227376 9.033904 8.997066 41 H 4.957534 9.324381 5.952478 6.588791 6.587568 42 H 4.934992 6.228728 2.323989 3.301758 4.061691 43 H 3.925794 6.718711 3.884703 2.526786 3.470945 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011826 6.936729 6.036990 0.000000 10 N 15.566903 14.363834 13.537133 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012203 15.524445 12 C 1.319137 2.206125 1.346571 6.800273 14.323511 13 C 3.592200 2.428422 1.439835 4.682734 12.120104 14 C 4.340021 3.387501 2.478672 3.777659 11.369011 15 C 4.482755 3.303578 2.947891 4.632064 12.041657 16 C 4.460830 3.850179 3.559748 5.553135 12.877668 17 C 5.168094 4.472750 4.548734 6.587322 13.652103 18 C 5.874856 4.697145 5.042507 6.827124 13.622835 19 C 5.850642 4.224818 4.600175 6.120076 12.869240 20 C 5.188321 3.491729 3.579603 5.030916 12.095737 21 C 5.767553 4.600532 3.769622 2.379251 9.926795 22 C 6.743588 5.842391 4.855286 1.339705 8.896608 23 C 8.468256 7.977293 6.822875 2.304714 7.768961 24 C 8.874408 8.025365 7.009400 1.339941 6.856458 25 C 10.296599 9.332820 8.372376 2.436479 5.385723 26 C 11.293247 10.499673 9.459099 3.716076 4.829115 27 C 12.611836 11.721013 10.725831 4.856803 3.506407 28 C 13.018551 11.903399 11.024827 5.057465 2.591648 29 C 12.171317 10.893774 10.114246 4.212883 3.509397 30 C 10.802091 9.572606 8.763565 2.828321 4.830575 31 C 14.422423 13.254439 12.406661 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437895 33 H 2.149902 3.232512 2.133461 6.590608 14.018022 34 H 4.273084 4.208266 3.682795 5.762731 13.110061 35 H 6.717330 5.604425 6.058027 7.738776 14.268372 36 H 6.273226 4.753302 4.178668 2.555612 9.722331 37 H 9.186756 8.875789 7.669457 3.341785 7.708448 38 H 11.140458 10.560467 9.434428 4.075708 5.628158 39 H 13.410412 12.627157 11.584099 5.820759 3.487140 40 H 12.669056 11.238301 10.564788 4.851118 3.491907 41 H 10.206137 8.824257 8.120649 2.463812 5.650242 42 H 4.203646 2.493000 2.050390 4.788150 11.993888 43 H 3.979199 3.228328 2.077160 4.580759 11.845911 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517520 0.000000 14 C 4.318214 3.260435 1.546910 0.000000 15 C 4.175316 3.769196 2.560645 1.565627 0.000000 16 C 4.336267 3.964772 3.592619 2.567064 1.398178 17 C 4.834106 4.965832 4.735892 3.838490 2.399874 18 C 5.235235 5.726545 5.119209 4.367540 2.801926 19 C 5.061128 5.558021 4.437910 3.854396 2.415104 20 C 4.524983 4.648134 3.161146 2.586977 1.395405 21 C 5.669668 4.643134 2.498229 1.475729 2.421502 22 C 6.833606 5.524913 3.579621 2.567753 3.604825 23 C 8.826889 7.186650 5.644170 4.730534 5.829267 24 C 9.026528 7.612840 5.691729 4.790216 5.745893 25 C 10.389370 9.037833 7.010295 6.158537 7.019359 26 C 11.498992 10.007377 8.130648 7.293083 8.227607 27 C 12.764264 11.329767 9.365478 8.552038 9.422521 28 C 13.027496 11.768276 9.623053 8.834984 9.575111 29 C 12.065715 10.962962 8.703052 7.930821 8.565220 30 C 10.722716 9.592777 7.362330 6.557846 7.235488 31 C 14.400744 13.176104 10.995087 10.229279 10.928567 32 H 1.081618 3.130889 4.450750 5.275619 4.927764 33 H 3.147307 1.080318 2.848052 3.369251 4.163677 34 H 4.479259 3.732651 3.827612 2.795286 2.180165 35 H 6.035849 6.692009 6.195914 5.450902 3.885736 36 H 5.948001 5.250823 2.899897 2.193614 2.666097 37 H 9.653497 7.905111 6.556419 5.676223 6.790756 38 H 11.473008 9.843349 8.175098 7.340158 8.366442 39 H 13.633133 12.115697 10.247155 9.440238 10.354469 40 H 12.455270 11.502725 9.154369 8.424734 8.937775 41 H 10.015828 9.048032 6.724778 5.945219 6.499980 42 H 3.740892 3.332627 1.088033 2.175499 2.830991 43 H 4.104053 2.769080 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538920 4.671893 4.971239 4.254834 2.987010 22 C 4.474728 5.641994 6.060808 5.459856 4.277192 23 C 6.408377 7.592696 8.190008 7.755548 6.643759 24 C 6.517576 7.594745 7.959710 7.358795 6.286153 25 C 7.820603 8.806861 9.050482 8.391032 7.397364 26 C 8.938080 9.958876 10.296444 9.707927 8.707721 27 C 10.162510 11.119431 11.365149 10.734063 9.790849 28 C 10.402693 11.258949 11.333032 10.608580 9.745590 29 C 9.466588 10.260269 10.219304 9.422590 8.599491 30 C 8.142530 8.994679 9.022588 8.242533 7.350132 31 C 11.761771 12.569353 12.581636 11.838787 11.028568 32 H 4.991600 5.228976 5.482449 5.380894 5.081695 33 H 4.291650 5.436348 6.344411 6.226953 5.233996 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142869 1.089472 2.174608 3.385414 36 H 3.942113 4.855716 4.843340 3.890900 2.681401 37 H 7.263558 8.452256 9.128750 8.766459 7.671532 38 H 8.980478 10.069337 10.546087 10.045977 9.003882 39 H 11.042432 12.022542 12.328987 11.741202 10.787903 40 H 9.885432 10.581972 10.399954 9.539204 8.805980 41 H 7.480656 8.266139 8.179964 7.324984 6.469246 42 H 4.063389 5.019991 5.105647 4.178568 2.922631 43 H 4.456359 5.692585 6.161006 5.488641 4.176791 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794579 2.426251 0.000000 24 C 3.530402 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025740 4.730216 3.019366 2.507698 1.400912 27 C 7.222873 5.986599 4.403819 3.776457 2.420808 28 C 7.415589 6.329920 5.216390 4.264839 2.794077 29 C 6.470043 5.545692 4.968256 3.756249 2.421081 30 C 5.104433 4.161589 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620879 5.694552 4.223810 32 H 6.596852 7.812233 9.863198 10.017686 11.360721 33 H 4.654349 5.288850 6.638575 7.237670 8.683219 34 H 3.870430 4.582647 6.218855 6.559063 7.926919 35 H 6.000518 7.045109 9.117870 8.853737 9.880157 36 H 1.085194 2.090697 4.461842 3.871137 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941247 38 H 6.210311 4.846661 2.714176 2.746279 2.166531 39 H 8.159174 6.876606 5.058825 4.653252 3.404733 40 H 6.950269 6.187131 5.913881 4.624604 3.405423 41 H 4.471485 3.770239 4.065594 2.666619 2.148207 42 H 2.699242 3.903701 6.116548 5.923461 7.116787 43 H 2.778296 3.507880 5.245281 5.415543 6.729241 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429734 2.452039 3.716600 32 H 12.502037 13.750754 13.965155 12.959527 11.631012 33 H 9.539200 10.890005 11.444696 10.749469 9.379864 34 H 8.928917 10.209153 10.590525 9.768208 8.424151 35 H 11.120518 12.141375 12.055501 10.926505 9.786688 36 H 6.254569 7.324993 7.311835 6.218243 4.919966 37 H 2.887104 4.220478 5.268552 5.306236 4.316674 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409747 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395345 3.874166 3.396033 2.146551 1.084183 42 H 8.322980 9.471814 9.578281 8.555823 7.269473 43 H 7.741882 8.990955 9.345471 8.531629 7.206631 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863384 4.163150 0.000000 34 H 11.976629 5.207882 3.833226 0.000000 35 H 13.259169 6.136642 7.331227 4.263733 0.000000 36 H 8.628512 6.780584 5.431958 4.510085 5.818987 37 H 6.600408 10.705357 7.251550 6.964318 10.040002 38 H 4.577451 12.506183 9.271450 8.840991 11.399362 39 H 2.671262 14.638905 11.610140 11.020575 13.105623 40 H 2.674189 13.298611 11.376390 10.287844 11.048685 41 H 4.595639 10.878361 8.946770 7.876831 8.932128 42 H 10.900765 4.582654 3.831872 4.532566 6.144564 43 H 10.719452 5.131383 2.764346 4.509976 7.244766 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611531 2.214943 0.000000 39 H 8.327158 4.663530 2.452277 0.000000 40 H 6.540517 6.331594 4.959713 4.304059 0.000000 41 H 4.107986 4.799469 4.300900 4.958593 2.480097 42 H 2.674049 7.092483 8.497832 10.406800 8.890745 43 H 3.320302 6.076483 7.705886 9.815220 9.060314 41 42 43 41 H 0.000000 42 H 6.525504 0.000000 43 H 6.688718 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169519 0.0584899 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4937340688 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000081 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2490. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2896 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1946 1830. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 4 cycles NFock= 4 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000845 0.000000196 0.000000446 2 9 -0.000001199 -0.000001391 0.000000500 3 9 -0.000001248 -0.000000020 -0.000000461 4 8 0.000000131 0.000000075 0.000000040 5 1 0.000000046 -0.000000316 0.000000299 6 7 -0.000000894 0.000000355 -0.000000704 7 7 -0.000001001 0.000000228 -0.000000670 8 7 -0.000000869 0.000000395 -0.000000625 9 7 0.000000464 -0.000000037 -0.000000121 10 7 0.000001622 0.000000314 0.000000290 11 6 -0.000001238 0.000000298 -0.000000700 12 6 -0.000000175 0.000000474 -0.000000227 13 6 -0.000000604 0.000000307 -0.000000439 14 6 -0.000000389 0.000000202 -0.000000070 15 6 -0.000000596 -0.000000754 0.000000222 16 6 -0.000000748 -0.000000566 0.000000207 17 6 -0.000001225 -0.000001057 0.000000380 18 6 -0.000001699 -0.000001387 0.000000035 19 6 -0.000001704 0.000000075 -0.000000135 20 6 -0.000001012 -0.000000584 -0.000000005 21 6 -0.000000235 0.000000010 -0.000000279 22 6 0.000000221 0.000000175 0.000000176 23 6 0.000001214 0.000000167 0.000000067 24 6 0.000000849 0.000000199 0.000000344 25 6 0.000001024 0.000000280 0.000000178 26 6 0.000001540 0.000000268 0.000000301 27 6 0.000001629 0.000000451 0.000000474 28 6 0.000001354 0.000000181 0.000000246 29 6 0.000000811 0.000000171 0.000000270 30 6 0.000000725 0.000000026 0.000000027 31 6 0.000001425 0.000000318 0.000000394 32 1 -0.000001567 0.000000209 -0.000000787 33 1 -0.000000051 0.000000366 -0.000000292 34 1 -0.000000514 -0.000000700 0.000000380 35 1 -0.000001967 -0.000001280 0.000000300 36 1 -0.000000465 0.000000057 -0.000000242 37 1 0.000001572 0.000000185 0.000000430 38 1 0.000001798 0.000000269 0.000000472 39 1 0.000002062 0.000000344 0.000000512 40 1 0.000000549 0.000000186 0.000000064 41 1 0.000000298 0.000000130 0.000000008 42 1 -0.000000702 0.000000515 -0.000000708 43 1 -0.000000076 0.000000669 -0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000518 RMS 0.000000075 Search for a local minimum. Step number 50 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 50 DE= 1.59D-11 DEPred=-1.56D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00280 0.00419 0.00475 0.00669 Eigenvalues --- 0.01170 0.01512 0.01541 0.01701 0.01785 Eigenvalues --- 0.01804 0.01831 0.01893 0.02038 0.02073 Eigenvalues --- 0.02075 0.02108 0.02138 0.02143 0.02179 Eigenvalues --- 0.02180 0.02195 0.02211 0.02216 0.02269 Eigenvalues --- 0.02320 0.02398 0.02483 0.02486 0.02529 Eigenvalues --- 0.02562 0.03385 0.04483 0.04761 0.05033 Eigenvalues --- 0.05529 0.06290 0.06573 0.07132 0.07336 Eigenvalues --- 0.07763 0.08374 0.09378 0.12275 0.12708 Eigenvalues --- 0.15151 0.15727 0.15829 0.15935 0.15944 Eigenvalues --- 0.15991 0.16003 0.16006 0.16039 0.16158 Eigenvalues --- 0.16287 0.16484 0.18828 0.20908 0.22028 Eigenvalues --- 0.22556 0.22975 0.23020 0.23572 0.23695 Eigenvalues --- 0.23894 0.24292 0.24559 0.24754 0.24936 Eigenvalues --- 0.25054 0.25183 0.25588 0.25874 0.26425 Eigenvalues --- 0.27480 0.28897 0.32266 0.33420 0.34338 Eigenvalues --- 0.34444 0.34825 0.34961 0.35233 0.35328 Eigenvalues --- 0.35362 0.35388 0.35445 0.35556 0.35772 Eigenvalues --- 0.35828 0.35983 0.36346 0.37012 0.40191 Eigenvalues --- 0.40462 0.40686 0.41324 0.41883 0.42479 Eigenvalues --- 0.43263 0.44252 0.44702 0.45593 0.45903 Eigenvalues --- 0.46395 0.46580 0.46730 0.47181 0.48975 Eigenvalues --- 0.49294 0.50887 0.51630 0.52388 0.52551 Eigenvalues --- 0.53747 0.54469 0.54984 0.56782 0.57219 Eigenvalues --- 0.60079 0.66592 1.27045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-5.69738052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44684 0.55316 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 -0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 -0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 -0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 -0.00000 0.00000 0.00000 1.82607 R6 2.65958 -0.00000 -0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 -0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 0.00000 2.55178 R10 2.49399 -0.00000 -0.00000 0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 -0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53168 -0.00000 -0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 -0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 -0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 0.00000 -0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 -0.00000 -0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95860 R22 2.78872 -0.00000 -0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 -0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 0.00000 2.05072 R33 2.64675 -0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 -0.00000 0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 -0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 -0.00000 -0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 -0.00000 -0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 -0.00000 0.00000 -0.00000 2.04881 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 -0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 -0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 -0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 -0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 -0.00000 0.00000 0.00000 1.92548 A13 2.21639 0.00000 0.00000 -0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 -0.00000 0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 -0.00000 0.00000 1.88353 A20 1.91419 -0.00000 -0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 -0.00000 -0.00000 -0.00000 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0.00000 2.10781 A60 2.06981 -0.00000 -0.00000 0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 -0.00000 -0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 -0.00000 -0.00000 0.00000 -0.00000 2.09331 A64 2.09611 -0.00000 -0.00000 0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 0.00000 0.00000 -0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 -0.00000 -0.00000 0.00000 -0.00000 2.09297 A69 2.10096 -0.00000 -0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 -0.00000 0.00000 2.10605 A71 2.07765 -0.00000 -0.00000 0.00000 0.00000 2.07765 A72 2.09948 0.00000 -0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 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0.00000 -0.00000 0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 0.00000 0.00000 1.99656 D42 -1.08430 -0.00000 0.00000 -0.00000 0.00000 -1.08429 D43 -2.17981 0.00000 0.00000 0.00000 0.00000 -2.17980 D44 1.02252 -0.00000 0.00000 0.00000 0.00000 1.02253 D45 0.09483 -0.00000 -0.00001 -0.00000 -0.00001 0.09482 D46 -3.03372 0.00000 -0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96087 -0.00000 -0.00001 -0.00000 -0.00001 -1.96088 D48 1.19377 -0.00000 -0.00000 -0.00000 -0.00001 1.19376 D49 2.22411 -0.00000 -0.00001 -0.00000 -0.00001 2.22410 D50 -0.90443 -0.00000 -0.00000 -0.00000 -0.00001 -0.90444 D51 -3.10619 -0.00000 -0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 -0.00000 -0.00000 0.00000 -0.00000 -0.03186 D53 -0.02331 0.00000 0.00000 -0.00000 0.00000 -0.02331 D54 3.05102 0.00000 0.00000 0.00000 0.00000 3.05102 D55 0.06023 0.00000 0.00000 0.00000 0.00000 0.06023 D56 -3.12382 0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 -0.00000 0.00000 0.00000 0.00000 -3.02156 D58 0.07757 0.00000 0.00000 0.00000 0.00000 0.07757 D59 3.14013 -0.00000 -0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 -0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 -0.00000 -0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09826 D65 0.09523 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 0.00000 -0.00000 0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 -0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 0.00000 -0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 -0.00000 -0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08472 D72 -3.11446 -0.00000 0.00000 0.00000 0.00001 -3.11445 D73 -3.06971 -0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01429 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 -0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12783 0.00000 -0.00001 -0.00000 -0.00001 -3.12784 D78 0.00314 -0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 -3.08217 -0.00000 -0.00005 -0.00000 -0.00005 -3.08222 D80 0.05960 -0.00000 -0.00004 -0.00000 -0.00004 0.05955 D81 0.07059 -0.00000 -0.00005 -0.00000 -0.00005 0.07055 D82 -3.07082 -0.00000 -0.00005 -0.00000 -0.00005 -3.07087 D83 -3.13885 0.00000 -0.00000 0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 -0.00000 -0.00000 -0.00000 0.00801 D85 0.00257 0.00000 -0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 -0.00001 -0.00000 -0.00001 -3.13376 D87 3.13914 0.00000 0.00000 -0.00000 0.00000 3.13914 D88 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D90 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 0.00000 0.00000 0.00000 0.00000 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00127 D100 -3.14104 0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.909015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196451 5.350187 7.723160 2 9 0 -0.349441 7.412030 1.489278 3 9 0 2.971400 10.154755 4.811134 4 8 0 2.745321 5.923761 5.047994 5 1 0 1.798632 5.737165 4.995728 6 7 0 5.143337 6.097613 1.608027 7 7 0 4.904022 8.155721 2.515008 8 7 0 4.750551 7.200110 3.456644 9 7 0 1.891743 7.720058 8.748353 10 7 0 -0.117107 9.163171 15.934883 11 6 0 5.137806 7.444174 1.428354 12 6 0 4.891394 5.983098 2.897807 13 6 0 4.430260 7.545456 4.817259 14 6 0 2.935067 7.315247 5.140264 15 6 0 2.024677 8.095436 4.133448 16 6 0 1.202128 7.392413 3.247968 17 6 0 0.435212 8.101042 2.335402 18 6 0 0.406690 9.497945 2.326274 19 6 0 1.253115 10.175414 3.178925 20 6 0 2.059719 9.487339 4.041069 21 6 0 2.584432 7.837525 6.475201 22 6 0 2.216608 7.116234 7.597411 23 6 0 1.753638 5.498228 9.345097 24 6 0 1.639256 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062212 6.429262 12.132870 27 6 0 0.706598 6.900057 13.386410 28 6 0 0.548775 8.276652 13.592379 29 6 0 0.751107 9.173228 12.534593 30 6 0 1.106014 8.692034 11.285533 31 6 0 0.181526 8.766093 14.884554 32 1 0 5.317184 7.915507 0.471502 33 1 0 4.802895 5.067305 3.464003 34 1 0 1.185819 6.309767 3.205639 35 1 0 -0.324369 9.998849 1.692558 36 1 0 2.602156 8.914917 6.603878 37 1 0 1.589021 4.616060 9.948804 38 1 0 1.185040 5.360339 11.995462 39 1 0 0.551857 6.208743 14.207463 40 1 0 0.628627 10.238492 12.697449 41 1 0 1.264231 9.377137 10.460272 42 1 0 4.686270 8.593314 4.959625 43 1 0 5.020475 6.926678 5.497960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042305 0.000000 3 F 5.671359 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783325 4.440111 4.574337 0.966317 0.000000 6 N 6.829176 5.649107 5.606924 4.196913 4.774253 7 N 6.505906 5.404079 3.606016 4.007200 4.652615 8 N 5.305545 5.470408 3.705394 2.860491 3.636318 9 N 2.600030 7.603418 4.753431 4.200944 4.245318 10 N 9.344720 14.553213 11.587058 11.713736 11.622078 11 C 7.256786 5.487679 4.846004 4.597547 5.175917 12 C 5.563032 5.611787 4.974929 3.038496 3.745254 13 C 4.272397 5.825702 2.989439 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522382 3.618717 2.365658 2.464121 2.521124 16 C 5.018637 2.345366 3.633778 2.788992 2.479986 17 C 6.300564 1.344003 4.096247 4.175561 3.811058 18 C 7.038005 2.371358 3.630932 5.064755 4.817359 19 C 6.694981 3.613778 2.370029 4.878181 4.826636 20 C 5.540083 4.077082 1.367335 3.766037 3.878575 21 C 2.809766 5.800697 2.878961 2.392759 2.686602 22 C 1.770633 6.631847 4.191140 2.863748 2.974103 23 C 1.687803 8.354608 6.612338 4.430531 4.356159 24 C 2.559170 8.494005 6.076747 4.895023 4.861296 25 C 3.990339 9.714169 7.079216 6.353916 6.296956 26 C 4.679363 10.781682 8.433986 7.299579 7.208336 27 C 6.057570 11.954878 9.447632 8.639371 8.540984 28 C 6.762156 12.167146 9.300895 9.130576 9.050610 29 C 6.313046 11.238862 8.095982 8.401493 8.350947 30 C 5.004747 9.986159 6.894712 7.018372 6.983739 31 C 8.186202 13.474006 10.544457 10.555084 10.467966 32 H 8.300988 5.779273 5.417503 5.614786 6.131395 33 H 5.001400 5.995318 5.572368 2.734257 3.438094 34 H 4.727597 2.553018 4.533193 2.444447 1.976824 35 H 8.020771 2.594916 4.540035 6.106414 5.794827 36 H 3.758283 6.093418 2.210762 3.374654 3.651014 37 H 2.421034 9.118041 7.680089 5.202408 5.082694 38 H 4.390400 10.814064 8.819981 7.142774 7.036673 39 H 6.744478 12.806736 10.474550 9.422758 9.307679 40 H 7.148226 11.600371 8.227366 9.033905 8.997074 41 H 4.957534 9.324394 5.952468 6.588792 6.587581 42 H 4.934998 6.228734 2.323988 3.301758 4.061691 43 H 3.925806 6.718713 3.884703 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036995 0.000000 10 N 15.566911 14.363834 13.537140 7.600281 0.000000 11 C 1.358507 1.319762 2.079302 8.012205 15.524447 12 C 1.319137 2.206125 1.346571 6.800281 14.323522 13 C 3.592200 2.428422 1.439835 4.682740 12.120112 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482755 3.303575 2.947891 4.632055 12.041643 16 C 4.460835 3.850181 3.559752 5.553121 12.877646 17 C 5.168099 4.472752 4.548738 6.587304 13.652072 18 C 5.874859 4.697146 5.042510 6.827105 13.622800 19 C 5.850642 4.224816 4.600176 6.120061 12.869212 20 C 5.188318 3.491723 3.579602 5.030906 12.095721 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743593 5.842392 4.855291 1.339705 8.896607 23 C 8.468269 7.977299 6.822886 2.304714 7.768963 24 C 8.874418 8.025369 7.009409 1.339942 6.856458 25 C 10.296609 9.332823 8.372385 2.436479 5.385724 26 C 11.293268 10.499687 9.459120 3.716077 4.829116 27 C 12.611855 11.721026 10.725849 4.856804 3.506407 28 C 13.018560 11.903400 11.024835 5.057465 2.591648 29 C 12.171316 10.893764 10.114243 4.212881 3.509397 30 C 10.802088 9.572596 8.763560 2.828319 4.830575 31 C 14.422431 13.254440 12.406668 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437894 33 H 2.149903 3.232512 2.133460 6.590619 14.018038 34 H 4.273093 4.208272 3.682801 5.762718 13.110041 35 H 6.717336 5.604428 6.058032 7.738752 14.268327 36 H 6.273223 4.753296 4.178666 2.555611 9.722329 37 H 9.186769 8.875796 7.669467 3.341785 7.708452 38 H 11.140489 10.560492 9.434460 4.075711 5.628158 39 H 13.410437 12.627176 11.584125 5.820760 3.487140 40 H 12.669047 11.238284 10.564776 4.851116 3.491907 41 H 10.206125 8.824237 8.120633 2.463808 5.650242 42 H 4.203646 2.493001 2.050390 4.788154 11.993892 43 H 3.979198 3.228329 2.077160 4.580772 11.845929 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175314 3.769197 2.560646 1.565626 0.000000 16 C 4.336270 3.964779 3.592622 2.567064 1.398178 17 C 4.834108 4.965838 4.735895 3.838490 2.399875 18 C 5.235235 5.726550 5.119212 4.367540 2.801926 19 C 5.061125 5.558023 4.437912 3.854396 2.415105 20 C 4.524978 4.648133 3.161146 2.586977 1.395406 21 C 5.669666 4.643137 2.498231 1.475729 2.421498 22 C 6.833608 5.524921 3.579627 2.567754 3.604818 23 C 8.826898 7.186665 5.644180 4.730534 5.829257 24 C 9.026534 7.612852 5.691738 4.790217 5.745882 25 C 10.389375 9.037846 7.010304 6.158537 7.019348 26 C 11.499008 10.007401 8.130670 7.293086 8.227590 27 C 12.764277 11.329789 9.365498 8.552040 9.422504 28 C 13.027499 11.768288 9.623061 8.834984 9.575098 29 C 12.065708 10.962963 8.703048 7.930818 8.565212 30 C 10.722708 9.592777 7.362324 6.557843 7.235482 31 C 14.400746 13.176115 10.995095 10.229278 10.928553 32 H 1.081618 3.130889 4.450751 5.275617 4.927761 33 H 3.147307 1.080318 2.848051 3.369255 4.163680 34 H 4.479265 3.732661 3.827616 2.795287 2.180166 35 H 6.035853 6.692015 6.195917 5.450901 3.885735 36 H 5.947996 5.250823 2.899896 2.193614 2.666095 37 H 9.653506 7.905126 6.556429 5.676223 6.790746 38 H 11.473033 9.843384 8.175132 7.340163 8.366422 39 H 13.633153 12.115726 10.247182 9.440241 10.354448 40 H 12.455255 11.502718 9.154356 8.424729 8.937771 41 H 10.015811 9.048021 6.724759 5.945214 6.499980 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379281 0.000000 20 C 2.398580 2.733156 2.381835 1.366510 0.000000 21 C 3.538915 4.671887 4.971232 4.254829 2.987007 22 C 4.474718 5.641982 6.060795 5.459846 4.277186 23 C 6.408361 7.592675 8.189987 7.755532 6.643749 24 C 6.517560 7.594723 7.959687 7.358777 6.286142 25 C 7.820584 8.806836 9.050454 8.391011 7.397351 26 C 8.938049 9.958833 10.296400 9.707895 8.707703 27 C 10.162479 11.119388 11.365103 10.734030 9.790831 28 C 10.402672 11.258920 11.332999 10.608554 9.745575 29 C 9.466579 10.260257 10.219288 9.422575 8.599481 30 C 8.142524 8.994670 9.022575 8.242521 7.350124 31 C 11.761750 12.569322 12.581601 11.838760 11.028552 32 H 4.991601 5.228977 5.482448 5.380890 5.081687 33 H 4.291658 5.436355 6.344416 6.226957 5.233997 34 H 1.083596 2.128236 3.397764 3.866325 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843335 3.890896 2.681398 37 H 7.263541 8.452235 9.128728 8.766443 7.671522 38 H 8.980438 10.069283 10.546033 10.045940 9.003863 39 H 11.042394 12.022489 12.328932 11.741163 10.787882 40 H 9.885431 10.581971 10.399948 9.539195 8.805973 41 H 7.480663 8.266148 8.179969 7.324984 6.469244 42 H 4.063395 5.019997 5.105653 4.178574 2.922635 43 H 4.456361 5.692587 6.161008 5.488644 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794579 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025743 4.730217 3.019366 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329919 5.216392 4.264839 2.794077 29 C 6.470040 5.545691 4.968258 3.756249 2.421082 30 C 5.104429 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863204 10.017689 11.360723 33 H 4.654354 5.288861 6.638594 7.237687 8.683236 34 H 3.870426 4.582638 6.218839 6.559048 7.926901 35 H 6.000510 7.045092 9.117843 8.853708 9.880122 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941249 38 H 6.210316 4.846664 2.714176 2.746280 2.166531 39 H 8.159177 6.876607 5.058825 4.653252 3.404733 40 H 6.950264 6.187129 5.913883 4.624603 3.405423 41 H 4.471479 3.770236 4.065596 2.666618 2.148207 42 H 2.699242 3.903704 6.116556 5.923469 7.116794 43 H 2.778300 3.507891 5.245299 5.415560 6.729259 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452039 3.716600 32 H 12.502049 13.750764 13.965156 12.959518 11.631002 33 H 9.539229 10.890032 11.444713 10.749475 9.379868 34 H 8.928887 10.209123 10.590507 9.768202 8.424147 35 H 11.120463 12.141318 12.055459 10.926483 9.786671 36 H 6.254571 7.324995 7.311833 6.218238 4.919960 37 H 2.887105 4.220480 5.268556 5.306241 4.316678 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323002 9.471833 9.578287 8.555814 7.269463 43 H 7.741919 8.990990 9.345489 8.531630 7.206628 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863401 4.163150 0.000000 34 H 11.976610 5.207887 3.833237 0.000000 35 H 13.259125 6.136644 7.331234 4.263732 0.000000 36 H 8.628510 6.780578 5.431960 4.510083 5.818980 37 H 6.600413 10.705364 7.251569 6.964301 10.039975 38 H 4.577450 12.506205 9.271491 8.840950 11.399295 39 H 2.671262 14.638922 11.610174 11.020538 13.105554 40 H 2.674189 13.298594 11.376388 10.287846 11.048676 41 H 4.595639 10.878342 8.946764 7.876840 8.932133 42 H 10.900770 4.582655 3.831870 4.532571 6.144571 43 H 10.719470 5.131384 2.764343 4.509978 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611537 2.214940 0.000000 39 H 8.327161 4.663531 2.452276 0.000000 40 H 6.540509 6.331599 4.959713 4.304058 0.000000 41 H 4.107976 4.799474 4.300900 4.958593 2.480097 42 H 2.674047 7.092490 8.497867 10.406828 8.890725 43 H 3.320304 6.076500 7.705940 9.815265 9.060302 41 42 43 41 H 0.000000 42 H 6.525477 0.000000 43 H 6.688697 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169515 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941169226 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1535. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2011 1921. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1535. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3193 996. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000869 0.000000067 0.000000179 2 9 -0.000001171 -0.000001330 0.000000601 3 9 -0.000001312 -0.000000041 -0.000000516 4 8 0.000000087 -0.000000050 0.000000049 5 1 0.000000113 -0.000000299 0.000000299 6 7 -0.000000852 0.000000254 -0.000000459 7 7 -0.000001097 0.000000381 -0.000000715 8 7 -0.000000756 0.000000356 -0.000000595 9 7 0.000000373 0.000000153 0.000000082 10 7 0.000001588 0.000000335 0.000000364 11 6 -0.000001215 0.000000324 -0.000000633 12 6 -0.000000322 0.000000306 -0.000000444 13 6 -0.000000481 0.000000428 -0.000000515 14 6 -0.000000344 -0.000000009 -0.000000144 15 6 -0.000000819 -0.000000221 -0.000000095 16 6 -0.000000788 -0.000000690 0.000000239 17 6 -0.000001204 -0.000000987 0.000000346 18 6 -0.000001575 -0.000000968 0.000000237 19 6 -0.000001602 -0.000000935 -0.000000063 20 6 -0.000001176 -0.000000250 -0.000000191 21 6 -0.000000149 0.000000097 -0.000000168 22 6 0.000000291 0.000000092 0.000000032 23 6 0.000001152 0.000000166 0.000000390 24 6 0.000000863 0.000000135 0.000000247 25 6 0.000001030 0.000000181 0.000000229 26 6 0.000001543 0.000000265 0.000000373 27 6 0.000001696 0.000000272 0.000000397 28 6 0.000001320 0.000000288 0.000000286 29 6 0.000000805 0.000000208 0.000000140 30 6 0.000000662 0.000000168 0.000000128 31 6 0.000001474 0.000000298 0.000000322 32 1 -0.000001566 0.000000221 -0.000000761 33 1 -0.000000040 0.000000410 -0.000000330 34 1 -0.000000463 -0.000000714 0.000000366 35 1 -0.000001889 -0.000001325 0.000000301 36 1 -0.000000465 0.000000119 -0.000000242 37 1 0.000001569 0.000000148 0.000000470 38 1 0.000001828 0.000000275 0.000000474 39 1 0.000002080 0.000000332 0.000000534 40 1 0.000000529 0.000000186 0.000000055 41 1 0.000000276 0.000000134 -0.000000007 42 1 -0.000000747 0.000000539 -0.000000688 43 1 -0.000000114 0.000000679 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000724 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 0.000000027 Search for a local minimum. Step number 51 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 51 DE= -4.59D-11 DEPred=-1.91D-11 R= 2.41D+00 Trust test= 2.41D+00 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00276 0.00444 0.00476 0.00658 Eigenvalues --- 0.01172 0.01498 0.01535 0.01695 0.01797 Eigenvalues --- 0.01826 0.01833 0.01946 0.02043 0.02073 Eigenvalues --- 0.02075 0.02094 0.02138 0.02143 0.02178 Eigenvalues --- 0.02180 0.02193 0.02210 0.02217 0.02262 Eigenvalues --- 0.02311 0.02399 0.02474 0.02486 0.02528 Eigenvalues --- 0.02592 0.03378 0.04461 0.04745 0.05031 Eigenvalues --- 0.05532 0.06293 0.06578 0.07086 0.07319 Eigenvalues --- 0.07759 0.08371 0.09387 0.12042 0.12739 Eigenvalues --- 0.15247 0.15735 0.15852 0.15935 0.15945 Eigenvalues --- 0.15989 0.16003 0.16005 0.16038 0.16158 Eigenvalues --- 0.16264 0.16488 0.18899 0.21009 0.22026 Eigenvalues --- 0.22551 0.22932 0.23001 0.23614 0.23717 Eigenvalues --- 0.23900 0.24250 0.24583 0.24819 0.24969 Eigenvalues --- 0.25058 0.25181 0.25607 0.25876 0.26372 Eigenvalues --- 0.27436 0.28917 0.32080 0.33416 0.34329 Eigenvalues --- 0.34377 0.34825 0.34964 0.35228 0.35329 Eigenvalues --- 0.35370 0.35401 0.35448 0.35555 0.35770 Eigenvalues --- 0.35844 0.35982 0.36396 0.37140 0.40172 Eigenvalues --- 0.40582 0.40759 0.41313 0.41880 0.42483 Eigenvalues --- 0.43295 0.44239 0.44855 0.45550 0.45929 Eigenvalues --- 0.46405 0.46638 0.46825 0.47302 0.48864 Eigenvalues --- 0.49342 0.50888 0.51731 0.52347 0.52508 Eigenvalues --- 0.53515 0.54365 0.55003 0.56764 0.57180 Eigenvalues --- 0.60122 0.66504 1.27039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-9.25692802D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69460 0.30540 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 -0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 -0.00000 0.00000 3.18948 R3 2.53980 -0.00000 -0.00000 0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 -0.00000 -0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 0.00000 2.65958 R7 2.56721 0.00000 -0.00000 0.00000 0.00000 2.56721 R8 2.49281 -0.00000 -0.00000 0.00000 -0.00000 2.49281 R9 2.55178 0.00000 -0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 0.00000 0.00000 -0.00000 0.00000 2.54465 R12 2.72089 0.00000 -0.00000 0.00000 -0.00000 2.72089 R13 2.53167 0.00000 0.00000 -0.00000 0.00000 2.53167 R14 2.53212 0.00000 -0.00000 0.00000 -0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 -0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 -0.00000 0.00000 2.92324 R19 2.05608 0.00000 -0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R21 2.95860 0.00000 0.00000 -0.00000 0.00000 2.95860 R22 2.78872 0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 -0.00000 0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 -0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 0.00000 2.62059 R26 2.04770 0.00000 -0.00000 0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 -0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 -0.00000 0.00000 0.00000 2.60646 R29 2.05880 -0.00000 -0.00000 0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 -0.00000 0.00000 -0.00000 2.58233 R31 2.61501 0.00000 -0.00000 0.00000 -0.00000 2.61501 R32 2.05072 0.00000 -0.00000 0.00000 -0.00000 2.05072 R33 2.64675 0.00000 -0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 -0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 -0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 -0.00000 0.00000 2.04978 R40 2.64720 0.00000 0.00000 -0.00000 0.00000 2.64720 R41 2.04928 0.00000 -0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 0.00000 0.00000 -0.00000 0.00000 2.64811 R43 2.70181 0.00000 -0.00000 0.00000 -0.00000 2.70181 R44 2.61688 0.00000 -0.00000 0.00000 0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 -0.00000 0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 -0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 -0.00000 -0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 -0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 -0.00000 0.00000 2.25520 A8 1.95806 0.00000 -0.00000 0.00000 -0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 0.00000 2.15108 A11 2.12096 -0.00000 -0.00000 0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 -0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 -0.00000 0.00000 0.00000 2.21639 A14 2.14132 0.00000 0.00000 -0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 -0.00000 0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 -0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 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3.13408 0.00000 -0.00000 -0.00000 -0.00000 3.13408 D5 -2.86982 0.00000 -0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 -0.00000 -0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 -0.00000 0.00000 -0.00000 -0.00000 0.00259 D9 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D10 -0.00543 0.00000 -0.00000 0.00000 0.00000 -0.00543 D11 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D12 -0.00462 0.00000 -0.00000 0.00000 0.00000 -0.00462 D13 -3.10614 0.00000 -0.00000 0.00000 0.00000 -3.10613 D14 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D15 -3.13328 -0.00000 0.00000 -0.00000 -0.00000 -3.13328 D16 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D17 -3.13540 -0.00000 0.00000 -0.00000 -0.00000 -3.13540 D18 3.10391 -0.00000 0.00000 -0.00000 -0.00000 3.10391 D19 -0.03817 0.00000 0.00000 0.00000 0.00000 -0.03817 D20 1.78261 0.00000 0.00000 -0.00000 0.00000 1.78261 D21 -0.33255 0.00000 0.00000 -0.00000 0.00000 -0.33255 D22 -2.41130 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0.00000 -0.00000 0.07757 D59 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 0.00000 0.00000 -0.00000 0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D63 -3.10828 0.00000 -0.00000 0.00000 0.00000 -3.10828 D64 0.09826 -0.00000 -0.00000 0.00000 -0.00000 0.09826 D65 0.09524 -0.00000 -0.00000 0.00000 -0.00000 0.09524 D66 -2.98141 -0.00000 -0.00000 0.00000 -0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 -0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 0.00000 0.00000 -0.00000 0.00000 -0.04511 D71 0.08472 0.00000 -0.00000 0.00000 -0.00000 0.08472 D72 -3.11445 -0.00000 -0.00000 0.00000 -0.00000 -3.11445 D73 -3.06971 0.00000 -0.00000 0.00000 0.00000 -3.06971 D74 0.01430 0.00000 -0.00000 0.00000 -0.00000 0.01430 D75 0.00585 -0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 -0.00000 -0.00000 0.00000 -0.00000 3.13683 D77 -3.12784 0.00000 0.00000 0.00000 0.00000 -3.12784 D78 0.00314 0.00000 0.00000 -0.00000 0.00000 0.00314 D79 -3.08222 0.00000 0.00001 0.00000 0.00001 -3.08220 D80 0.05955 0.00000 0.00001 0.00000 0.00001 0.05957 D81 0.07055 0.00000 0.00001 0.00000 0.00002 0.07056 D82 -3.07087 0.00000 0.00001 0.00000 0.00001 -3.07085 D83 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00801 0.00000 0.00000 -0.00000 0.00000 0.00801 D85 0.00256 -0.00000 0.00000 -0.00000 0.00000 0.00256 D86 -3.13376 0.00000 0.00000 0.00000 0.00000 -3.13375 D87 3.13914 -0.00000 -0.00000 0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 -0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 -0.00000 0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 -0.00000 0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 -0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 -0.00000 0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 -0.00000 -0.00000 -0.00000 -0.00204 D99 0.00127 -0.00000 0.00000 -0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 -0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 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=-3.222905D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196445 5.350187 7.723160 2 9 0 -0.349435 7.412036 1.489269 3 9 0 2.971403 10.154754 4.811135 4 8 0 2.745314 5.923761 5.047994 5 1 0 1.798625 5.737167 4.995728 6 7 0 5.143334 6.097612 1.608028 7 7 0 4.904026 8.155719 2.515013 8 7 0 4.750549 7.200107 3.456647 9 7 0 1.891740 7.720058 8.748353 10 7 0 -0.117102 9.163170 15.934886 11 6 0 5.137807 7.444174 1.428357 12 6 0 4.891390 5.983095 2.897808 13 6 0 4.430257 7.545452 4.817262 14 6 0 2.935063 7.315246 5.140264 15 6 0 2.024677 8.095437 4.133446 16 6 0 1.202129 7.392416 3.247964 17 6 0 0.435216 8.101047 2.335396 18 6 0 0.406698 9.497949 2.326268 19 6 0 1.253123 10.175417 3.178921 20 6 0 2.059722 9.487340 4.041068 21 6 0 2.584428 7.837525 6.475201 22 6 0 2.216604 7.116234 7.597411 23 6 0 1.753634 5.498228 9.345097 24 6 0 1.639254 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062230 6.429263 12.132876 27 6 0 0.706617 6.900058 13.386416 28 6 0 0.548778 8.276651 13.592381 29 6 0 0.751092 9.173227 12.534591 30 6 0 1.105998 8.692033 11.285530 31 6 0 0.181530 8.766092 14.884557 32 1 0 5.317188 7.915508 0.471506 33 1 0 4.802887 5.067301 3.464001 34 1 0 1.185818 6.309771 3.205635 35 1 0 -0.324357 9.998856 1.692549 36 1 0 2.602153 8.914917 6.603878 37 1 0 1.589016 4.616060 9.948805 38 1 0 1.185072 5.360341 11.995471 39 1 0 0.551890 6.208744 14.207472 40 1 0 0.628600 10.238489 12.697443 41 1 0 1.264202 9.377135 10.460266 42 1 0 4.686269 8.593309 4.959629 43 1 0 5.020470 6.926671 5.497962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042310 0.000000 3 F 5.671359 5.439233 0.000000 4 O 2.790476 4.945398 4.243645 0.000000 5 H 2.783326 4.440113 4.574336 0.966317 0.000000 6 N 6.829176 5.649100 5.606922 4.196914 4.774255 7 N 6.505905 5.404079 3.606015 4.007202 4.652618 8 N 5.305544 5.470405 3.705393 2.860492 3.636320 9 N 2.600030 7.603423 4.753431 4.200944 4.245318 10 N 9.344720 14.553223 11.587059 11.713736 11.622078 11 C 7.256786 5.487675 4.846002 4.597549 5.175920 12 C 5.563032 5.611782 4.974928 3.038497 3.745256 13 C 4.272394 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522384 3.618717 2.365658 2.464121 2.521124 16 C 5.018640 2.345366 3.633778 2.788992 2.479987 17 C 6.300568 1.344003 4.096247 4.175561 3.811059 18 C 7.038009 2.371358 3.630932 5.064755 4.817360 19 C 6.694984 3.613778 2.370029 4.878181 4.826637 20 C 5.540085 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800699 2.878961 2.392759 2.686602 22 C 1.770633 6.631851 4.191140 2.863748 2.974103 23 C 1.687803 8.354615 6.612338 4.430531 4.356160 24 C 2.559170 8.494012 6.076747 4.895023 4.861296 25 C 3.990339 9.714177 7.079216 6.353916 6.296957 26 C 4.679363 10.781697 8.433985 7.299579 7.208339 27 C 6.057570 11.954893 9.447632 8.639370 8.540986 28 C 6.762156 12.167155 9.300896 9.130576 9.050610 29 C 6.313046 11.238865 8.095983 8.401493 8.350945 30 C 5.004747 9.986161 6.894714 7.018372 6.983737 31 C 8.186201 13.474016 10.544458 10.555084 10.467966 32 H 8.300988 5.779269 5.417500 5.614787 6.131398 33 H 5.001399 5.995312 5.572367 2.734257 3.438095 34 H 4.727600 2.553019 4.533193 2.444446 1.976825 35 H 8.020776 2.594916 4.540035 6.106414 5.794828 36 H 3.758283 6.093419 2.210762 3.374653 3.651013 37 H 2.421034 9.118049 7.680089 5.202408 5.082695 38 H 4.390400 10.814085 8.819980 7.142774 7.036678 39 H 6.744478 12.806756 10.474549 9.422758 9.307683 40 H 7.148226 11.600369 8.227369 9.033905 8.997071 41 H 4.957534 9.324389 5.952471 6.588792 6.587576 42 H 4.934994 6.228734 2.323990 3.301758 4.061691 43 H 3.925803 6.718711 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936728 6.036994 0.000000 10 N 15.566910 14.363832 13.537138 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524445 12 C 1.319137 2.206125 1.346571 6.800281 14.323522 13 C 3.592200 2.428422 1.439835 4.682738 12.120109 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482751 3.303575 2.947890 4.632057 12.041647 16 C 4.460830 3.850180 3.559750 5.553125 12.877652 17 C 5.168093 4.472752 4.548735 6.587309 13.652080 18 C 5.874852 4.697144 5.042507 6.827110 13.622809 19 C 5.850636 4.224813 4.600173 6.120065 12.869219 20 C 5.188313 3.491721 3.579599 5.030909 12.095725 21 C 5.767553 4.600529 3.769622 2.379251 9.926794 22 C 6.743593 5.842391 4.855290 1.339705 8.896607 23 C 8.468268 7.977298 6.822884 2.304714 7.768962 24 C 8.874417 8.025368 7.009407 1.339942 6.856458 25 C 10.296608 9.332821 8.372383 2.436479 5.385724 26 C 11.293264 10.499682 9.459115 3.716077 4.829116 27 C 12.611852 11.721021 10.725845 4.856804 3.506407 28 C 13.018559 11.903398 11.024833 5.057465 2.591648 29 C 12.171317 10.893765 10.114244 4.212882 3.509397 30 C 10.802090 9.572597 8.763562 2.828320 4.830575 31 C 14.422430 13.254438 12.406666 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437892 33 H 2.149903 3.232512 2.133460 6.590620 14.018038 34 H 4.273089 4.208272 3.682800 5.762722 13.110046 35 H 6.717328 5.604426 6.058029 7.738759 14.268339 36 H 6.273223 4.753295 4.178665 2.555611 9.722329 37 H 9.186769 8.875795 7.669466 3.341785 7.708452 38 H 11.140483 10.560484 9.434452 4.075710 5.628158 39 H 13.410433 12.627169 11.584118 5.820760 3.487140 40 H 12.669050 11.238287 10.564779 4.851117 3.491907 41 H 10.206128 8.824241 8.120638 2.463809 5.650243 42 H 4.203646 2.493000 2.050390 4.788151 11.993889 43 H 3.979198 3.228329 2.077160 4.580770 11.845926 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175312 3.769195 2.560646 1.565626 0.000000 16 C 4.336267 3.964775 3.592621 2.567064 1.398178 17 C 4.834104 4.965834 4.735894 3.838490 2.399875 18 C 5.235230 5.726545 5.119212 4.367540 2.801926 19 C 5.061120 5.558019 4.437912 3.854396 2.415104 20 C 4.524974 4.648130 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498230 1.475729 2.421499 22 C 6.833608 5.524921 3.579625 2.567754 3.604820 23 C 8.826897 7.186664 5.644177 4.730534 5.829260 24 C 9.026533 7.612852 5.691735 4.790217 5.745885 25 C 10.389373 9.037845 7.010302 6.158537 7.019351 26 C 11.499004 10.007398 8.130664 7.293085 8.227595 27 C 12.764274 11.329786 9.365492 8.552039 9.422509 28 C 13.027497 11.768287 9.623058 8.834984 9.575102 29 C 12.065708 10.962964 8.703050 7.930819 8.565214 30 C 10.722709 9.592780 7.362326 6.557844 7.235483 31 C 14.400745 13.176115 10.995093 10.229278 10.928557 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369255 4.163678 34 H 4.479264 3.732658 3.827615 2.795287 2.180165 35 H 6.035846 6.692010 6.195916 5.450901 3.885736 36 H 5.947995 5.250823 2.899896 2.193614 2.666095 37 H 9.653506 7.905126 6.556426 5.676223 6.790749 38 H 11.473027 9.843377 8.175122 7.340162 8.366428 39 H 13.633147 12.115721 10.247174 9.440240 10.354454 40 H 12.455258 11.502722 9.154360 8.424730 8.937771 41 H 10.015814 9.048026 6.724765 5.945216 6.499979 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379281 0.000000 20 C 2.398580 2.733157 2.381835 1.366510 0.000000 21 C 3.538917 4.671888 4.971234 4.254830 2.987007 22 C 4.474721 5.641985 6.060798 5.459849 4.277188 23 C 6.408365 7.592681 8.189993 7.755536 6.643752 24 C 6.517565 7.594729 7.959693 7.358782 6.286145 25 C 7.820589 8.806843 9.050462 8.391016 7.397355 26 C 8.938058 9.958846 10.296413 9.707905 8.707708 27 C 10.162488 11.119401 11.365116 10.734039 9.790836 28 C 10.402678 11.258927 11.333008 10.608561 9.745579 29 C 9.466581 10.260259 10.219291 9.422578 8.599484 30 C 8.142525 8.994672 9.022577 8.242523 7.350125 31 C 11.761755 12.569331 12.581611 11.838767 11.028556 32 H 4.991599 5.228973 5.482442 5.380884 5.081684 33 H 4.291654 5.436350 6.344411 6.226953 5.233995 34 H 1.083596 2.128236 3.397764 3.866325 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843336 3.890896 2.681398 37 H 7.263546 8.452241 9.128734 8.766447 7.671525 38 H 8.980450 10.069299 10.546049 10.045951 9.003869 39 H 11.042405 12.022505 12.328949 11.741174 10.787889 40 H 9.885430 10.581970 10.399948 9.539197 8.805974 41 H 7.480659 8.266144 8.179966 7.324982 6.469244 42 H 4.063394 5.019997 5.105653 4.178574 2.922635 43 H 4.456360 5.692586 6.161007 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794579 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730217 3.019367 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470041 5.545691 4.968257 3.756249 2.421082 30 C 5.104430 4.161588 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863203 10.017688 11.360722 33 H 4.654355 5.288862 6.638594 7.237687 8.683235 34 H 3.870427 4.582641 6.218843 6.559052 7.926906 35 H 6.000512 7.045097 9.117851 8.853716 9.880131 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210315 4.846664 2.714177 2.746280 2.166531 39 H 8.159176 6.876607 5.058825 4.653252 3.404733 40 H 6.950266 6.187129 5.913883 4.624603 3.405423 41 H 4.471481 3.770237 4.065596 2.666618 2.148207 42 H 2.699242 3.903702 6.116552 5.923465 7.116790 43 H 2.778300 3.507889 5.245294 5.415557 6.729256 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452039 3.716600 32 H 12.502045 13.750760 13.965154 12.959518 11.631003 33 H 9.539226 10.890029 11.444713 10.749477 9.379871 34 H 8.928895 10.209132 10.590511 9.768203 8.424147 35 H 11.120478 12.141334 12.055470 10.926488 9.786674 36 H 6.254571 7.324994 7.311833 6.218240 4.919962 37 H 2.887105 4.220480 5.268555 5.306239 4.316677 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322993 9.471825 9.578283 8.555815 7.269464 43 H 7.741909 8.990981 9.345485 8.531632 7.206632 31 32 33 34 35 31 C 0.000000 32 H 15.324311 0.000000 33 H 12.863401 4.163150 0.000000 34 H 11.976615 5.207886 3.833232 0.000000 35 H 13.259136 6.136637 7.331228 4.263732 0.000000 36 H 8.628511 6.780577 5.431961 4.510083 5.818981 37 H 6.600412 10.705364 7.251569 6.964306 10.039982 38 H 4.577451 12.506199 9.271484 8.840963 11.399315 39 H 2.671262 14.638917 11.610169 11.020549 13.105574 40 H 2.674189 13.298596 11.376393 10.287844 11.048676 41 H 4.595639 10.878345 8.946769 7.876836 8.932129 42 H 10.900767 4.582654 3.831870 4.532571 6.144571 43 H 10.719467 5.131384 2.764343 4.509976 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611535 2.214942 0.000000 39 H 8.327160 4.663532 2.452276 0.000000 40 H 6.540512 6.331598 4.959713 4.304058 0.000000 41 H 4.107979 4.799472 4.300900 4.958593 2.480097 42 H 2.674047 7.092486 8.497854 10.406817 8.890729 43 H 3.320306 6.076495 7.705925 9.815253 9.060309 41 42 43 41 H 0.000000 42 H 6.525484 0.000000 43 H 6.688706 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169517 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941040151 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3025. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2670 2458. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3025. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2832 2587. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000851 0.000000095 0.000000215 2 9 -0.000001179 -0.000001329 0.000000621 3 9 -0.000001233 -0.000000004 -0.000000498 4 8 0.000000122 -0.000000018 0.000000040 5 1 0.000000046 -0.000000343 0.000000290 6 7 -0.000000647 0.000000321 -0.000000538 7 7 -0.000001271 0.000000269 -0.000000686 8 7 -0.000000545 0.000000399 -0.000000486 9 7 0.000000377 0.000000180 0.000000047 10 7 0.000001602 0.000000322 0.000000325 11 6 -0.000001211 0.000000242 -0.000000686 12 6 -0.000000610 0.000000410 -0.000000465 13 6 -0.000000449 0.000000452 -0.000000533 14 6 -0.000000274 0.000000041 -0.000000212 15 6 -0.000000802 -0.000000356 -0.000000031 16 6 -0.000000792 -0.000000705 0.000000234 17 6 -0.000001163 -0.000000962 0.000000331 18 6 -0.000001532 -0.000000943 0.000000245 19 6 -0.000001680 -0.000000931 -0.000000137 20 6 -0.000001264 -0.000000228 -0.000000175 21 6 -0.000000153 0.000000094 -0.000000175 22 6 0.000000285 0.000000044 0.000000091 23 6 0.000001174 0.000000135 0.000000349 24 6 0.000000852 0.000000118 0.000000233 25 6 0.000001032 0.000000212 0.000000230 26 6 0.000001531 0.000000258 0.000000395 27 6 0.000001682 0.000000268 0.000000396 28 6 0.000001328 0.000000253 0.000000280 29 6 0.000000825 0.000000215 0.000000128 30 6 0.000000674 0.000000176 0.000000109 31 6 0.000001446 0.000000327 0.000000388 32 1 -0.000001562 0.000000211 -0.000000754 33 1 -0.000000042 0.000000381 -0.000000315 34 1 -0.000000466 -0.000000704 0.000000360 35 1 -0.000001892 -0.000001332 0.000000325 36 1 -0.000000468 0.000000129 -0.000000237 37 1 0.000001569 0.000000154 0.000000475 38 1 0.000001818 0.000000259 0.000000466 39 1 0.000002068 0.000000329 0.000000528 40 1 0.000000537 0.000000206 0.000000061 41 1 0.000000285 0.000000134 0.000000006 42 1 -0.000000738 0.000000541 -0.000000678 43 1 -0.000000129 0.000000680 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000026 Search for a local minimum. Step number 52 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 52 DE= 3.27D-11 DEPred=-3.22D-12 R=-1.02D+01 Trust test=-1.02D+01 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00271 0.00447 0.00463 0.00655 Eigenvalues --- 0.01164 0.01510 0.01545 0.01696 0.01798 Eigenvalues --- 0.01828 0.01839 0.01885 0.02039 0.02073 Eigenvalues --- 0.02075 0.02105 0.02138 0.02143 0.02178 Eigenvalues --- 0.02180 0.02193 0.02211 0.02217 0.02260 Eigenvalues --- 0.02319 0.02398 0.02484 0.02485 0.02528 Eigenvalues --- 0.02570 0.03359 0.04464 0.04757 0.05036 Eigenvalues --- 0.05531 0.06279 0.06571 0.07145 0.07327 Eigenvalues --- 0.07753 0.08375 0.09367 0.12110 0.12725 Eigenvalues --- 0.15230 0.15737 0.15828 0.15933 0.15948 Eigenvalues --- 0.15992 0.16003 0.16006 0.16042 0.16159 Eigenvalues --- 0.16251 0.16492 0.18906 0.20965 0.22029 Eigenvalues --- 0.22549 0.22961 0.23005 0.23628 0.23712 Eigenvalues --- 0.23897 0.24262 0.24579 0.24811 0.24961 Eigenvalues --- 0.25051 0.25205 0.25606 0.25874 0.26399 Eigenvalues --- 0.27463 0.28924 0.32150 0.33476 0.34342 Eigenvalues --- 0.34368 0.34815 0.34963 0.35230 0.35327 Eigenvalues --- 0.35365 0.35390 0.35448 0.35559 0.35767 Eigenvalues --- 0.35841 0.35986 0.36389 0.37083 0.40166 Eigenvalues --- 0.40565 0.40823 0.41293 0.41901 0.42487 Eigenvalues --- 0.43327 0.44356 0.44851 0.45564 0.45901 Eigenvalues --- 0.46400 0.46641 0.46773 0.47405 0.48827 Eigenvalues --- 0.49344 0.50931 0.51629 0.52316 0.52442 Eigenvalues --- 0.53562 0.54463 0.55081 0.56758 0.57235 Eigenvalues --- 0.60062 0.66665 1.27048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-7.04332325D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.35230020D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 -0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95860 -0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 -0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 -0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 -0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10009 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 -0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 -0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D9 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D10 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D11 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10613 -0.00000 0.00000 -0.00000 -0.00000 -3.10614 D14 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D15 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13328 D16 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D17 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D18 3.10391 0.00000 0.00000 0.00000 0.00000 3.10391 D19 -0.03817 -0.00000 0.00000 -0.00000 -0.00000 -0.03817 D20 1.78261 -0.00000 0.00000 -0.00000 -0.00000 1.78261 D21 -0.33255 -0.00000 0.00000 -0.00000 -0.00000 -0.33255 D22 -2.41130 -0.00000 0.00000 -0.00000 -0.00000 -2.41130 D23 -1.31030 0.00000 0.00000 -0.00000 -0.00000 -1.31030 D24 2.85773 0.00000 0.00000 -0.00000 -0.00000 2.85773 D25 0.77898 0.00000 0.00000 -0.00000 -0.00000 0.77898 D26 0.00948 -0.00000 0.00000 -0.00000 -0.00000 0.00948 D27 -3.08130 -0.00000 0.00000 -0.00000 -0.00000 -3.08130 D28 -0.00991 0.00000 0.00000 0.00000 0.00000 -0.00991 D29 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 -0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 -0.00000 -0.00000 -3.07158 D38 1.16781 -0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 -0.00000 0.00000 0.00000 0.00000 -0.04701 D40 -3.12787 -0.00000 0.00000 0.00000 0.00000 -3.12787 D41 1.99656 0.00000 0.00000 0.00000 0.00000 1.99656 D42 -1.08430 -0.00000 0.00000 0.00000 0.00000 -1.08429 D43 -2.17980 0.00000 0.00000 0.00000 0.00000 -2.17980 D44 1.02253 0.00000 0.00000 0.00000 0.00000 1.02253 D45 0.09483 -0.00000 0.00000 -0.00000 -0.00000 0.09482 D46 -3.03372 -0.00000 0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96088 -0.00000 0.00000 -0.00000 -0.00000 -1.96088 D48 1.19377 -0.00000 0.00000 -0.00000 -0.00000 1.19376 D49 2.22411 -0.00000 0.00000 -0.00001 -0.00001 2.22410 D50 -0.90444 -0.00000 0.00000 -0.00000 -0.00000 -0.90444 D51 -3.10619 -0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 -0.00000 0.00000 -0.00000 -0.00000 -0.03186 D53 -0.02331 0.00000 0.00000 0.00000 0.00000 -0.02331 D54 3.05102 0.00000 0.00000 -0.00000 -0.00000 3.05102 D55 0.06023 0.00000 0.00000 0.00000 0.00000 0.06023 D56 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 0.00000 0.00000 0.00000 0.00000 -3.02156 D58 0.07757 -0.00000 0.00000 0.00000 0.00000 0.07757 D59 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 0.00000 0.00000 0.00000 0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 -0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09826 -0.00000 0.00000 0.00000 0.00000 0.09827 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 -0.00000 0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08473 D72 -3.11445 0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 0.00000 0.00000 -0.00000 -0.00000 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 -3.08220 -0.00000 0.00000 -0.00003 -0.00003 -3.08223 D80 0.05957 -0.00000 0.00000 -0.00003 -0.00003 0.05954 D81 0.07056 -0.00000 0.00000 -0.00003 -0.00003 0.07053 D82 -3.07085 -0.00000 0.00000 -0.00003 -0.00003 -3.07088 D83 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D85 0.00256 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00000 -0.00000 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D88 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 0.00000 0.00000 0.00000 0.00000 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.156851D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196457 5.350186 7.723162 2 9 0 -0.349445 7.412023 1.489284 3 9 0 2.971399 10.154754 4.811132 4 8 0 2.745326 5.923761 5.047995 5 1 0 1.798639 5.737163 4.995731 6 7 0 5.143338 6.097618 1.608024 7 7 0 4.904019 8.155725 2.515006 8 7 0 4.750552 7.200114 3.456642 9 7 0 1.891745 7.720057 8.748353 10 7 0 -0.117111 9.163175 15.934881 11 6 0 5.137803 7.444180 1.428351 12 6 0 4.891397 5.983102 2.897804 13 6 0 4.430262 7.545459 4.817258 14 6 0 2.935071 7.315246 5.140264 15 6 0 2.024677 8.095434 4.133449 16 6 0 1.202127 7.392410 3.247972 17 6 0 0.435208 8.101037 2.335407 18 6 0 0.406684 9.497939 2.326279 19 6 0 1.253110 10.175410 3.178927 20 6 0 2.059717 9.487337 4.041070 21 6 0 2.584435 7.837524 6.475202 22 6 0 2.216612 7.116233 7.597412 23 6 0 1.753642 5.498227 9.345098 24 6 0 1.639258 6.840775 9.727413 25 6 0 1.264653 7.316666 11.067935 26 6 0 1.062195 6.429261 12.132866 27 6 0 0.706580 6.900057 13.386406 28 6 0 0.548773 8.276653 13.592378 29 6 0 0.751122 9.173230 12.534595 30 6 0 1.106030 8.692035 11.285536 31 6 0 0.181523 8.766096 14.884552 32 1 0 5.317178 7.915513 0.471498 33 1 0 4.802900 5.067308 3.463999 34 1 0 1.185820 6.309764 3.205643 35 1 0 -0.324377 9.998843 1.692564 36 1 0 2.602159 8.914917 6.603879 37 1 0 1.589027 4.616058 9.948805 38 1 0 1.185010 5.360337 11.995456 39 1 0 0.551825 6.208742 14.207456 40 1 0 0.628654 10.238495 12.697453 41 1 0 1.264260 9.377138 10.460278 42 1 0 4.686270 8.593317 4.959623 43 1 0 5.020480 6.926681 5.497957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042302 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783324 4.440111 4.574337 0.966317 0.000000 6 N 6.829178 5.649108 5.606922 4.196914 4.774254 7 N 6.505908 5.404081 3.606014 4.007200 4.652616 8 N 5.305547 5.470409 3.705392 2.860491 3.636319 9 N 2.600030 7.603414 4.753432 4.200944 4.245317 10 N 9.344721 14.553204 11.587058 11.713737 11.622076 11 C 7.256788 5.487681 4.846001 4.597547 5.175918 12 C 5.563035 5.611788 4.974927 3.038496 3.745255 13 C 4.272399 5.825703 2.989439 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522381 3.618717 2.365658 2.464122 2.521124 16 C 5.018635 2.345366 3.633778 2.788992 2.479986 17 C 6.300562 1.344003 4.096247 4.175561 3.811058 18 C 7.038004 2.371358 3.630932 5.064755 4.817360 19 C 6.694980 3.613777 2.370029 4.878181 4.826636 20 C 5.540083 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800696 2.878962 2.392759 2.686602 22 C 1.770633 6.631845 4.191141 2.863749 2.974102 23 C 1.687803 8.354604 6.612339 4.430532 4.356158 24 C 2.559170 8.494000 6.076749 4.895024 4.861294 25 C 3.990340 9.714163 7.079217 6.353917 6.296955 26 C 4.679364 10.781669 8.433988 7.299580 7.208332 27 C 6.057571 11.954865 9.447633 8.639371 8.540980 28 C 6.762157 12.167138 9.300895 9.130577 9.050608 29 C 6.313046 11.238861 8.095981 8.401493 8.350948 30 C 5.004747 9.986159 6.894712 7.018373 6.983740 31 C 8.186202 13.473998 10.544457 10.555085 10.467965 32 H 8.300990 5.779275 5.417500 5.614786 6.131396 33 H 5.001403 5.995319 5.572367 2.734257 3.438095 34 H 4.727595 2.553018 4.533193 2.444447 1.976824 35 H 8.020768 2.594916 4.540035 6.106414 5.794827 36 H 3.758284 6.093417 2.210764 3.374654 3.651014 37 H 2.421034 9.118036 7.680091 5.202409 5.082692 38 H 4.390401 10.814047 8.819985 7.142776 7.036667 39 H 6.744479 12.806719 10.474552 9.422759 9.307675 40 H 7.148226 11.600374 8.227364 9.033905 8.997076 41 H 4.957534 9.324401 5.952466 6.588792 6.587584 42 H 4.934999 6.228735 2.323988 3.301758 4.061691 43 H 3.925809 6.718713 3.884703 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011833 6.936730 6.036997 0.000000 10 N 15.566913 14.363834 13.537141 7.600281 0.000000 11 C 1.358507 1.319762 2.079302 8.012205 15.524447 12 C 1.319137 2.206125 1.346571 6.800283 14.323525 13 C 3.592200 2.428422 1.439835 4.682742 12.120114 14 C 4.340021 3.387498 2.478672 3.777659 11.369010 15 C 4.482754 3.303575 2.947891 4.632053 12.041641 16 C 4.460836 3.850181 3.559753 5.553118 12.877642 17 C 5.168100 4.472753 4.548738 6.587300 13.652065 18 C 5.874859 4.697146 5.042510 6.827102 13.622793 19 C 5.850640 4.224814 4.600175 6.120059 12.869206 20 C 5.188317 3.491722 3.579601 5.030905 12.095718 21 C 5.767554 4.600529 3.769623 2.379251 9.926793 22 C 6.743594 5.842392 4.855292 1.339705 8.896607 23 C 8.468272 7.977301 6.822888 2.304714 7.768963 24 C 8.874420 8.025371 7.009411 1.339942 6.856459 25 C 10.296611 9.332825 8.372387 2.436479 5.385724 26 C 11.293273 10.499692 9.459126 3.716078 4.829116 27 C 12.611860 11.721030 10.725855 4.856804 3.506407 28 C 13.018562 11.903401 11.024837 5.057464 2.591648 29 C 12.171315 10.893762 10.114241 4.212881 3.509397 30 C 10.802087 9.572593 8.763558 2.828319 4.830575 31 C 14.422433 13.254441 12.406670 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437894 33 H 2.149903 3.232512 2.133460 6.590622 14.018042 34 H 4.273095 4.208273 3.682803 5.762716 13.110037 35 H 6.717336 5.604429 6.058032 7.738748 14.268318 36 H 6.273223 4.753295 4.178665 2.555611 9.722328 37 H 9.186772 8.875798 7.669470 3.341785 7.708454 38 H 11.140498 10.560500 9.434470 4.075712 5.628158 39 H 13.410445 12.627182 11.584132 5.820761 3.487140 40 H 12.669044 11.238278 10.564771 4.851115 3.491907 41 H 10.206121 8.824231 8.120627 2.463807 5.650243 42 H 4.203646 2.493001 2.050390 4.788155 11.993894 43 H 3.979198 3.228329 2.077160 4.580775 11.845933 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175314 3.769197 2.560646 1.565626 0.000000 16 C 4.336271 3.964779 3.592623 2.567064 1.398178 17 C 4.834109 4.965839 4.735895 3.838490 2.399874 18 C 5.235235 5.726550 5.119213 4.367540 2.801926 19 C 5.061124 5.558022 4.437912 3.854396 2.415104 20 C 4.524976 4.648132 3.161146 2.586977 1.395406 21 C 5.669665 4.643137 2.498231 1.475729 2.421498 22 C 6.833609 5.524922 3.579628 2.567754 3.604818 23 C 8.826900 7.186669 5.644182 4.730535 5.829256 24 C 9.026536 7.612855 5.691740 4.790218 5.745881 25 C 10.389376 9.037849 7.010307 6.158537 7.019346 26 C 11.499012 10.007408 8.130677 7.293087 8.227586 27 C 12.764282 11.329795 9.365504 8.552041 9.422500 28 C 13.027500 11.768290 9.623063 8.834984 9.575096 29 C 12.065706 10.962962 8.703046 7.930818 8.565211 30 C 10.722706 9.592777 7.362322 6.557843 7.235481 31 C 14.400747 13.176118 10.995097 10.229278 10.928551 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369255 4.163680 34 H 4.479267 3.732663 3.827616 2.795287 2.180166 35 H 6.035853 6.692016 6.195918 5.450901 3.885735 36 H 5.947995 5.250823 2.899895 2.193614 2.666095 37 H 9.653509 7.905130 6.556431 5.676224 6.790745 38 H 11.473041 9.843394 8.175142 7.340166 8.366418 39 H 13.633159 12.115734 10.247190 9.440242 10.354444 40 H 12.455251 11.502715 9.154351 8.424728 8.937771 41 H 10.015806 9.048017 6.724753 5.945213 6.499982 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381835 1.366510 0.000000 21 C 3.538915 4.671886 4.971231 4.254828 2.987006 22 C 4.474716 5.641980 6.060793 5.459844 4.277185 23 C 6.408358 7.592671 8.189983 7.755530 6.643749 24 C 6.517557 7.594719 7.959683 7.358775 6.286141 25 C 7.820580 8.806831 9.050449 8.391007 7.397349 26 C 8.938042 9.958823 10.296390 9.707889 8.707700 27 C 10.162471 11.119378 11.365093 10.734023 9.790827 28 C 10.402668 11.258914 11.332993 10.608549 9.745572 29 C 9.466578 10.260256 10.219286 9.422573 8.599480 30 C 8.142524 8.994670 9.022575 8.242520 7.350123 31 C 11.761745 12.569316 12.581595 11.838755 11.028549 32 H 4.991602 5.228978 5.482448 5.380888 5.081686 33 H 4.291658 5.436356 6.344416 6.226956 5.233997 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843334 3.890895 2.681398 37 H 7.263538 8.452231 9.128725 8.766441 7.671521 38 H 8.980428 10.069269 10.546020 10.045931 9.003860 39 H 11.042384 12.022476 12.328920 11.741154 10.787878 40 H 9.885432 10.581973 10.399950 9.539196 8.805972 41 H 7.480666 8.266154 8.179974 7.324987 6.469244 42 H 4.063395 5.019998 5.105654 4.178574 2.922635 43 H 4.456361 5.692587 6.161008 5.488644 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025744 4.730218 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403821 3.776457 2.420808 28 C 7.415588 6.329920 5.216392 4.264839 2.794077 29 C 6.470039 5.545690 4.968258 3.756249 2.421082 30 C 5.104428 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620882 5.694553 4.223811 32 H 6.596849 7.812234 9.863206 10.017690 11.360724 33 H 4.654355 5.288864 6.638599 7.237691 8.683240 34 H 3.870425 4.582636 6.218836 6.559044 7.926898 35 H 6.000509 7.045090 9.117839 8.853703 9.880115 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210318 4.846666 2.714176 2.746280 2.166531 39 H 8.159178 6.876608 5.058826 4.653252 3.404733 40 H 6.950263 6.187128 5.913884 4.624603 3.405423 41 H 4.471477 3.770235 4.065597 2.666618 2.148207 42 H 2.699243 3.903705 6.116558 5.923471 7.116796 43 H 2.778301 3.507893 5.245303 5.415564 6.729263 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502053 13.750767 13.965156 12.959515 11.631000 33 H 9.539237 10.890040 11.444717 10.749475 9.379868 34 H 8.928879 10.209116 10.590502 9.768201 8.424147 35 H 11.120450 12.141305 12.055451 10.926481 9.786671 36 H 6.254572 7.324995 7.311832 6.218236 4.919958 37 H 2.887105 4.220481 5.268558 5.306242 4.316679 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323009 9.471839 9.578289 8.555811 7.269459 43 H 7.741929 8.990999 9.345493 8.531628 7.206626 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863405 4.163150 0.000000 34 H 11.976606 5.207888 3.833238 0.000000 35 H 13.259116 6.136645 7.331234 4.263732 0.000000 36 H 8.628510 6.780577 5.431961 4.510082 5.818979 37 H 6.600414 10.705366 7.251574 6.964298 10.039970 38 H 4.577450 12.506212 9.271502 8.840940 11.399279 39 H 2.671262 14.638927 11.610184 11.020528 13.105538 40 H 2.674189 13.298589 11.376386 10.287848 11.048678 41 H 4.595639 10.878337 8.946761 7.876844 8.932138 42 H 10.900771 4.582655 3.831870 4.532572 6.144572 43 H 10.719474 5.131384 2.764343 4.509978 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611539 2.214940 0.000000 39 H 8.327162 4.663532 2.452276 0.000000 40 H 6.540507 6.331601 4.959713 4.304058 0.000000 41 H 4.107972 4.799475 4.300900 4.958593 2.480097 42 H 2.674046 7.092492 8.497878 10.406836 8.890718 43 H 3.320304 6.076504 7.705956 9.815278 9.060297 41 42 43 41 H 0.000000 42 H 6.525468 0.000000 43 H 6.688689 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169513 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941187497 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000026 -0.000015 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 943 573. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 3 cycles NFock= 3 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 0.000000823 0.000000104 0.000000321 2 9 -0.000001212 -0.000001390 0.000000525 3 9 -0.000001276 0.000000003 -0.000000451 4 8 0.000000006 -0.000000057 0.000000056 5 1 0.000000200 -0.000000282 0.000000284 6 7 -0.000000902 0.000000253 -0.000000489 7 7 -0.000001060 0.000000391 -0.000000714 8 7 -0.000000798 0.000000349 -0.000000623 9 7 0.000000378 -0.000000056 0.000000104 10 7 0.000001594 0.000000326 0.000000339 11 6 -0.000001203 0.000000318 -0.000000612 12 6 -0.000000261 0.000000294 -0.000000410 13 6 -0.000000482 0.000000444 -0.000000458 14 6 -0.000000442 -0.000000000 -0.000000036 15 6 -0.000000725 -0.000000366 0.000000017 16 6 -0.000000740 -0.000000670 0.000000267 17 6 -0.000001255 -0.000001155 0.000000351 18 6 -0.000001766 -0.000001277 0.000000033 19 6 -0.000001497 -0.000000041 0.000000042 20 6 -0.000001070 -0.000000624 -0.000000126 21 6 -0.000000208 0.000000028 -0.000000014 22 6 0.000000333 0.000000216 -0.000000036 23 6 0.000001181 0.000000212 0.000000274 24 6 0.000000860 0.000000282 0.000000137 25 6 0.000001040 0.000000161 0.000000237 26 6 0.000001572 0.000000296 0.000000242 27 6 0.000001714 0.000000180 0.000000389 28 6 0.000001341 0.000000249 0.000000212 29 6 0.000000814 0.000000280 0.000000050 30 6 0.000000686 0.000000065 0.000000085 31 6 0.000001425 0.000000364 0.000000498 32 1 -0.000001566 0.000000224 -0.000000765 33 1 -0.000000041 0.000000419 -0.000000329 34 1 -0.000000472 -0.000000698 0.000000370 35 1 -0.000001947 -0.000001267 0.000000240 36 1 -0.000000457 0.000000031 -0.000000261 37 1 0.000001593 0.000000216 0.000000423 38 1 0.000001833 0.000000315 0.000000490 39 1 0.000002083 0.000000339 0.000000556 40 1 0.000000514 0.000000191 0.000000073 41 1 0.000000255 0.000000121 0.000000025 42 1 -0.000000740 0.000000516 -0.000000707 43 1 -0.000000123 0.000000698 -0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002083 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000063 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 53 DE= -2.96D-11 DEPred=-2.16D-12 R= 1.37D+01 Trust test= 1.37D+01 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00267 0.00438 0.00462 0.00655 Eigenvalues --- 0.01168 0.01512 0.01539 0.01700 0.01798 Eigenvalues --- 0.01828 0.01841 0.01935 0.02042 0.02074 Eigenvalues --- 0.02075 0.02102 0.02138 0.02143 0.02178 Eigenvalues --- 0.02180 0.02194 0.02210 0.02216 0.02272 Eigenvalues --- 0.02316 0.02396 0.02480 0.02488 0.02528 Eigenvalues --- 0.02581 0.03389 0.04465 0.04754 0.05044 Eigenvalues --- 0.05532 0.06270 0.06571 0.07085 0.07335 Eigenvalues --- 0.07749 0.08373 0.09388 0.12280 0.12750 Eigenvalues --- 0.15233 0.15717 0.15839 0.15935 0.15945 Eigenvalues --- 0.15990 0.16005 0.16006 0.16036 0.16161 Eigenvalues --- 0.16274 0.16496 0.18865 0.20983 0.22028 Eigenvalues --- 0.22548 0.22981 0.23001 0.23610 0.23716 Eigenvalues --- 0.23900 0.24274 0.24590 0.24803 0.24957 Eigenvalues --- 0.25062 0.25201 0.25612 0.25877 0.26394 Eigenvalues --- 0.27467 0.28925 0.32194 0.33434 0.34344 Eigenvalues --- 0.34431 0.34834 0.34961 0.35236 0.35329 Eigenvalues --- 0.35368 0.35392 0.35446 0.35559 0.35777 Eigenvalues --- 0.35837 0.35985 0.36378 0.37105 0.40209 Eigenvalues --- 0.40676 0.40793 0.41300 0.41901 0.42485 Eigenvalues --- 0.43317 0.44341 0.44771 0.45583 0.45867 Eigenvalues --- 0.46412 0.46613 0.46753 0.47304 0.48914 Eigenvalues --- 0.49347 0.50917 0.51686 0.52360 0.52440 Eigenvalues --- 0.53634 0.54410 0.55197 0.56749 0.57223 Eigenvalues --- 0.60110 0.66605 1.27049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.06031316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.19002 0.80998 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 -0.00000 -0.00000 0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 -0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 0.00000 2.58389 R5 1.82607 -0.00000 -0.00000 0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 -0.00000 0.00000 2.56721 R8 2.49281 -0.00000 -0.00000 0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 0.00000 2.55178 R10 2.49399 -0.00000 -0.00000 0.00000 -0.00000 2.49399 R11 2.54465 0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 -0.00000 0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 0.00000 2.53167 R14 2.53212 -0.00000 -0.00000 0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 0.00000 2.04396 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 -0.00000 0.00000 2.92324 R19 2.05608 -0.00000 -0.00000 0.00000 0.00000 2.05608 R20 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 -0.00000 -0.00000 -0.00000 2.95860 R22 2.78872 -0.00000 -0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 -0.00000 0.00000 -0.00000 2.64217 R24 2.63693 0.00000 -0.00000 0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 -0.00000 0.00000 2.62059 R26 2.04770 -0.00000 -0.00000 0.00000 -0.00000 2.04770 R27 2.64037 0.00000 -0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 -0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 -0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 -0.00000 0.00000 2.58233 R31 2.61501 -0.00000 -0.00000 0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 -0.00000 0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 -0.00000 -0.00000 0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 -0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 -0.00000 0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 -0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 0.00000 2.61812 R39 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 0.00000 -0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 -0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 -0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 -0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 -0.00000 0.00000 0.00000 2.04956 R46 2.04881 -0.00000 0.00000 -0.00000 0.00000 2.04881 A1 1.55455 -0.00000 -0.00000 0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 -0.00000 0.00000 -0.00000 1.90344 A3 1.78706 0.00000 0.00000 -0.00000 0.00000 1.78706 A4 1.78519 -0.00000 -0.00000 0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 -0.00000 0.00000 1.91591 A6 2.11123 -0.00000 -0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 -0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 -0.00000 -0.00000 0.00000 -0.00000 1.95806 A9 2.01112 0.00000 0.00000 -0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 -0.00000 -0.00000 0.00000 0.00000 2.12096 A12 1.92548 -0.00000 -0.00000 0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 -0.00000 0.00000 2.21639 A14 2.14132 0.00000 -0.00000 0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 0.00000 1.95696 A16 1.87790 -0.00000 -0.00000 0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 -0.00000 0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 -0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 -0.00000 0.00000 1.91419 A21 1.83772 -0.00000 -0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 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A41 2.09798 -0.00000 -0.00000 0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 -0.00000 0.00000 2.12846 A43 2.22973 -0.00000 -0.00000 0.00000 -0.00000 2.22973 A44 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 0.00000 0.00000 -0.00000 0.00000 2.01050 A46 1.96684 0.00000 0.00000 -0.00000 0.00000 1.96684 A47 2.19015 -0.00000 -0.00000 0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94745 0.00000 0.00000 -0.00000 0.00000 1.94745 A50 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 -0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 -0.00000 0.00000 2.09620 A54 2.18911 -0.00000 -0.00000 0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 -0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 0.00000 -0.00000 0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 -0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 0.00000 2.06981 A61 2.08965 -0.00000 -0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 -0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 0.00000 2.09611 A65 2.09235 0.00000 -0.00000 0.00000 -0.00000 2.09235 A66 2.09472 0.00000 -0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 -0.00000 -0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 0.00000 -0.00000 0.00000 -0.00000 2.10605 A71 2.07765 0.00000 -0.00000 0.00000 0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 -0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 -0.00000 0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 D4 3.13408 0.00000 -0.00000 0.00000 -0.00000 3.13408 D5 -2.86982 0.00000 -0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 -0.00000 -0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 -0.00000 -0.00000 0.00000 -0.00000 0.00259 D9 3.13697 -0.00000 -0.00000 0.00000 -0.00000 3.13697 D10 -0.00543 0.00000 0.00000 -0.00000 0.00000 -0.00543 D11 3.13668 -0.00000 -0.00000 0.00000 -0.00000 3.13668 D12 -0.00462 0.00000 0.00000 -0.00000 0.00000 -0.00462 D13 -3.10614 0.00000 0.00000 -0.00000 0.00000 -3.10614 D14 0.00124 -0.00000 -0.00000 0.00000 -0.00000 0.00124 D15 -3.13328 -0.00000 -0.00000 0.00000 -0.00000 -3.13328 D16 0.00668 -0.00000 -0.00000 0.00000 -0.00000 0.00668 D17 -3.13540 -0.00000 -0.00000 0.00000 -0.00000 -3.13540 D18 3.10391 -0.00000 -0.00000 0.00000 -0.00000 3.10391 D19 -0.03817 0.00000 0.00000 -0.00000 0.00000 -0.03817 D20 1.78261 0.00000 0.00000 -0.00000 0.00000 1.78261 D21 -0.33255 0.00000 0.00000 -0.00000 0.00000 -0.33255 D22 -2.41130 0.00000 0.00000 -0.00000 0.00000 -2.41130 D23 -1.31030 0.00000 0.00000 -0.00000 -0.00000 -1.31030 D24 2.85773 -0.00000 0.00000 -0.00000 0.00000 2.85773 D25 0.77898 -0.00000 0.00000 -0.00000 0.00000 0.77898 D26 0.00948 0.00000 0.00000 0.00000 0.00000 0.00948 D27 -3.08130 0.00000 0.00000 -0.00000 0.00000 -3.08130 D28 -0.00991 -0.00000 -0.00000 0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 -0.00000 0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 -0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 0.00000 0.00000 -0.00000 -0.00000 -3.07159 D38 1.16781 0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 0.00000 -0.00000 -0.00000 -0.00000 -0.04701 D40 -3.12787 0.00000 -0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 -0.00000 0.00000 -0.00000 1.99656 D42 -1.08429 -0.00000 -0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 -0.00000 -0.00000 0.00000 -0.00000 -2.17980 D44 1.02253 -0.00000 -0.00000 0.00000 -0.00000 1.02253 D45 0.09482 0.00000 0.00000 -0.00000 0.00000 0.09482 D46 -3.03372 0.00000 0.00000 -0.00000 0.00000 -3.03372 D47 -1.96088 0.00000 0.00000 -0.00000 0.00000 -1.96088 D48 1.19376 0.00000 0.00000 -0.00000 0.00000 1.19377 D49 2.22410 0.00000 0.00000 -0.00000 0.00000 2.22410 D50 -0.90444 0.00000 0.00000 -0.00000 0.00000 -0.90444 D51 -3.10619 0.00000 0.00000 -0.00000 0.00000 -3.10619 D52 -0.03186 0.00000 0.00000 -0.00000 0.00000 -0.03186 D53 -0.02331 0.00000 -0.00000 0.00000 -0.00000 -0.02331 D54 3.05102 -0.00000 0.00000 -0.00000 0.00000 3.05102 D55 0.06023 -0.00000 -0.00000 0.00000 -0.00000 0.06023 D56 -3.12382 -0.00000 -0.00000 0.00000 -0.00000 -3.12382 D57 -3.02156 -0.00000 -0.00000 0.00000 -0.00000 -3.02156 D58 0.07757 0.00000 -0.00000 0.00000 0.00000 0.07757 D59 3.14013 -0.00000 -0.00000 0.00000 -0.00000 3.14013 D60 -0.06255 0.00000 0.00000 -0.00000 0.00000 -0.06255 D61 0.06313 -0.00000 -0.00000 0.00000 -0.00000 0.06313 D62 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 -0.00000 0.00000 -3.10828 D64 0.09827 0.00000 -0.00000 0.00000 -0.00000 0.09826 D65 0.09524 -0.00000 -0.00000 0.00000 -0.00000 0.09524 D66 -2.98141 -0.00000 -0.00000 0.00000 -0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 -0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 -0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 -0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08473 0.00000 -0.00000 0.00000 -0.00000 0.08472 D72 -3.11445 -0.00000 -0.00000 0.00000 -0.00000 -3.11445 D73 -3.06971 0.00000 -0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 0.00000 -0.00000 0.00000 -0.00000 0.01430 D75 0.00585 -0.00000 0.00000 -0.00000 0.00000 0.00586 D76 3.13683 0.00000 -0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 0.00000 0.00000 -3.12784 D78 0.00313 0.00000 0.00000 0.00000 0.00000 0.00314 D79 -3.08223 0.00000 0.00002 0.00000 0.00002 -3.08221 D80 0.05954 0.00000 0.00002 0.00000 0.00002 0.05956 D81 0.07053 0.00000 0.00002 0.00000 0.00002 0.07056 D82 -3.07088 0.00000 0.00002 0.00000 0.00002 -3.07086 D83 -3.13885 -0.00000 -0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00256 D86 -3.13376 0.00000 0.00000 0.00000 0.00000 -3.13376 D87 3.13914 -0.00000 -0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 0.00000 -0.00134 D89 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 -0.00000 0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 -0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 -0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D97 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 -0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 -0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 -0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 -0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.004267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196448 5.350187 7.723160 2 9 0 -0.349439 7.412035 1.489273 3 9 0 2.971402 10.154755 4.811134 4 8 0 2.745317 5.923762 5.047994 5 1 0 1.798628 5.737167 4.995728 6 7 0 5.143337 6.097611 1.608029 7 7 0 4.904023 8.155719 2.515010 8 7 0 4.750550 7.200108 3.456645 9 7 0 1.891741 7.720058 8.748353 10 7 0 -0.117104 9.163171 15.934885 11 6 0 5.137807 7.444172 1.428356 12 6 0 4.891392 5.983095 2.897809 13 6 0 4.430258 7.545454 4.817260 14 6 0 2.935065 7.315247 5.140264 15 6 0 2.024677 8.095437 4.133447 16 6 0 1.202128 7.392416 3.247966 17 6 0 0.435214 8.101046 2.335399 18 6 0 0.406694 9.497949 2.326271 19 6 0 1.253119 10.175417 3.178924 20 6 0 2.059721 9.487341 4.041069 21 6 0 2.584430 7.837525 6.475201 22 6 0 2.216606 7.116234 7.597411 23 6 0 1.753636 5.498228 9.345097 24 6 0 1.639255 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062223 6.429262 12.132873 27 6 0 0.706610 6.900057 13.386414 28 6 0 0.548777 8.276651 13.592380 29 6 0 0.751097 9.173227 12.534591 30 6 0 1.106004 8.692033 11.285531 31 6 0 0.181528 8.766092 14.884555 32 1 0 5.317186 7.915505 0.471503 33 1 0 4.802891 5.067302 3.464004 34 1 0 1.185818 6.309770 3.205637 35 1 0 -0.324363 9.998854 1.692554 36 1 0 2.602155 8.914918 6.603878 37 1 0 1.589018 4.616060 9.948804 38 1 0 1.185061 5.360340 11.995467 39 1 0 0.551878 6.208743 14.207469 40 1 0 0.628609 10.238490 12.697445 41 1 0 1.264212 9.377135 10.460268 42 1 0 4.686269 8.593312 4.959626 43 1 0 5.020472 6.926675 5.497961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042308 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783325 4.440112 4.574337 0.966317 0.000000 6 N 6.829175 5.649105 5.606925 4.196913 4.774254 7 N 6.505905 5.404078 3.606017 4.007200 4.652616 8 N 5.305544 5.470407 3.705394 2.860491 3.636319 9 N 2.600030 7.603421 4.753431 4.200944 4.245317 10 N 9.344720 14.553218 11.587059 11.713737 11.622077 11 C 7.256785 5.487678 4.846005 4.597547 5.175918 12 C 5.563031 5.611786 4.974929 3.038496 3.745255 13 C 4.272395 5.825702 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521124 16 C 5.018639 2.345366 3.633778 2.788992 2.479987 17 C 6.300566 1.344003 4.096247 4.175561 3.811059 18 C 7.038008 2.371358 3.630932 5.064755 4.817360 19 C 6.694983 3.613778 2.370029 4.878181 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800698 2.878961 2.392759 2.686602 22 C 1.770633 6.631849 4.191141 2.863748 2.974102 23 C 1.687803 8.354612 6.612338 4.430531 4.356160 24 C 2.559170 8.494009 6.076748 4.895023 4.861295 25 C 3.990339 9.714173 7.079217 6.353917 6.296956 26 C 4.679363 10.781691 8.433986 7.299579 7.208338 27 C 6.057570 11.954886 9.447632 8.639371 8.540985 28 C 6.762156 12.167150 9.300896 9.130576 9.050610 29 C 6.313046 11.238862 8.095983 8.401493 8.350945 30 C 5.004747 9.986159 6.894714 7.018372 6.983737 31 C 8.186202 13.474011 10.544458 10.555084 10.467966 32 H 8.300987 5.779271 5.417503 5.614786 6.131396 33 H 5.001398 5.995318 5.572368 2.734257 3.438095 34 H 4.727599 2.553019 4.533193 2.444446 1.976825 35 H 8.020773 2.594916 4.540035 6.106414 5.794828 36 H 3.758283 6.093418 2.210762 3.374654 3.651014 37 H 2.421034 9.118045 7.680090 5.202408 5.082694 38 H 4.390400 10.814076 8.819981 7.142775 7.036676 39 H 6.744478 12.806747 10.474550 9.422758 9.307682 40 H 7.148226 11.600368 8.227368 9.033905 8.997071 41 H 4.957534 9.324390 5.952470 6.588792 6.587577 42 H 4.934996 6.228733 2.323989 3.301758 4.061692 43 H 3.925804 6.718712 3.884703 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936729 6.036995 0.000000 10 N 15.566910 14.363834 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079302 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800281 14.323522 13 C 3.592200 2.428422 1.439835 4.682739 12.120111 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482754 3.303575 2.947891 4.632056 12.041645 16 C 4.460834 3.850180 3.559751 5.553123 12.877650 17 C 5.168098 4.472752 4.548737 6.587306 13.652076 18 C 5.874858 4.697145 5.042510 6.827107 13.622804 19 C 5.850641 4.224815 4.600175 6.120063 12.869215 20 C 5.188318 3.491723 3.579601 5.030908 12.095723 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743593 5.842391 4.855290 1.339705 8.896608 23 C 8.468268 7.977298 6.822884 2.304714 7.768963 24 C 8.874417 8.025369 7.009408 1.339942 6.856458 25 C 10.296608 9.332823 8.372384 2.436479 5.385724 26 C 11.293265 10.499685 9.459117 3.716077 4.829116 27 C 12.611852 11.721023 10.725846 4.856804 3.506407 28 C 13.018559 11.903400 11.024834 5.057465 2.591648 29 C 12.171317 10.893766 10.114244 4.212881 3.509397 30 C 10.802089 9.572598 8.763561 2.828320 4.830575 31 C 14.422431 13.254440 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437894 33 H 2.149903 3.232512 2.133460 6.590619 14.018037 34 H 4.273092 4.208271 3.682801 5.762720 13.110044 35 H 6.717335 5.604427 6.058031 7.738755 14.268332 36 H 6.273224 4.753296 4.178666 2.555611 9.722329 37 H 9.186768 8.875795 7.669466 3.341785 7.708452 38 H 11.140485 10.560488 9.434455 4.075710 5.628158 39 H 13.410434 12.627172 11.584121 5.820760 3.487140 40 H 12.669049 11.238287 10.564778 4.851116 3.491907 41 H 10.206127 8.824240 8.120636 2.463809 5.650243 42 H 4.203646 2.493001 2.050390 4.788153 11.993892 43 H 3.979198 3.228329 2.077160 4.580771 11.845927 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175314 3.769197 2.560646 1.565626 0.000000 16 C 4.336269 3.964778 3.592622 2.567064 1.398178 17 C 4.834107 4.965838 4.735895 3.838490 2.399875 18 C 5.235235 5.726549 5.119212 4.367540 2.801926 19 C 5.061125 5.558022 4.437912 3.854396 2.415104 20 C 4.524977 4.648133 3.161146 2.586977 1.395405 21 C 5.669666 4.643137 2.498230 1.475729 2.421499 22 C 6.833608 5.524920 3.579626 2.567754 3.604820 23 C 8.826897 7.186664 5.644178 4.730534 5.829259 24 C 9.026533 7.612851 5.691737 4.790217 5.745884 25 C 10.389374 9.037845 7.010303 6.158537 7.019350 26 C 11.499005 10.007398 8.130666 7.293085 8.227593 27 C 12.764275 11.329786 9.365494 8.552040 9.422507 28 C 13.027498 11.768287 9.623060 8.834984 9.575100 29 C 12.065709 10.962963 8.703049 7.930819 8.565213 30 C 10.722710 9.592778 7.362326 6.557844 7.235482 31 C 14.400746 13.176115 10.995094 10.229279 10.928555 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369255 4.163680 34 H 4.479264 3.732660 3.827615 2.795287 2.180165 35 H 6.035851 6.692015 6.195917 5.450901 3.885735 36 H 5.947996 5.250823 2.899896 2.193614 2.666095 37 H 9.653505 7.905125 6.556427 5.676224 6.790748 38 H 11.473029 9.843379 8.175126 7.340163 8.366426 39 H 13.633149 12.115722 10.247177 9.440240 10.354452 40 H 12.455258 11.502720 9.154359 8.424730 8.937771 41 H 10.015814 9.048024 6.724763 5.945215 6.499979 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381835 1.366510 0.000000 21 C 3.538916 4.671887 4.971233 4.254829 2.987007 22 C 4.474719 5.641984 6.060797 5.459847 4.277187 23 C 6.408363 7.592679 8.189990 7.755534 6.643751 24 C 6.517563 7.594726 7.959690 7.358780 6.286144 25 C 7.820587 8.806840 9.050458 8.391014 7.397353 26 C 8.938055 9.958841 10.296407 9.707900 8.707706 27 C 10.162484 11.119396 11.365111 10.734035 9.790833 28 C 10.402675 11.258924 11.333003 10.608557 9.745577 29 C 9.466580 10.260257 10.219288 9.422576 8.599482 30 C 8.142524 8.994670 9.022575 8.242521 7.350124 31 C 11.761753 12.569327 12.581606 11.838763 11.028554 32 H 4.991600 5.228976 5.482447 5.380889 5.081687 33 H 4.291657 5.436355 6.344416 6.226956 5.233997 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855712 4.843335 3.890896 2.681398 37 H 7.263544 8.452238 9.128731 8.766445 7.671524 38 H 8.980446 10.069293 10.546042 10.045946 9.003867 39 H 11.042401 12.022498 12.328942 11.741169 10.787886 40 H 9.885429 10.581969 10.399947 9.539195 8.805973 41 H 7.480660 8.266145 8.179966 7.324982 6.469243 42 H 4.063394 5.019997 5.105653 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488644 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025743 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470040 5.545691 4.968257 3.756249 2.421082 30 C 5.104430 4.161588 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596850 7.812233 9.863204 10.017688 11.360723 33 H 4.654354 5.288861 6.638593 7.237686 8.683234 34 H 3.870426 4.582640 6.218842 6.559050 7.926904 35 H 6.000511 7.045094 9.117847 8.853712 9.880126 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941249 38 H 6.210315 4.846664 2.714176 2.746280 2.166531 39 H 8.159177 6.876607 5.058825 4.653252 3.404733 40 H 6.950265 6.187129 5.913883 4.624603 3.405423 41 H 4.471480 3.770236 4.065596 2.666618 2.148207 42 H 2.699242 3.903703 6.116554 5.923467 7.116793 43 H 2.778300 3.507889 5.245296 5.415558 6.729257 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502047 13.750762 13.965155 12.959519 11.631004 33 H 9.539226 10.890029 11.444712 10.749475 9.379869 34 H 8.928892 10.209128 10.590509 9.768202 8.424146 35 H 11.120471 12.141326 12.055464 10.926484 9.786672 36 H 6.254571 7.324994 7.311833 6.218239 4.919961 37 H 2.887105 4.220480 5.268556 5.306240 4.316677 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322998 9.471829 9.578286 8.555815 7.269465 43 H 7.741913 8.990985 9.345487 8.531631 7.206630 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863400 4.163150 0.000000 34 H 11.976613 5.207885 3.833236 0.000000 35 H 13.259130 6.136643 7.331233 4.263732 0.000000 36 H 8.628511 6.780578 5.431961 4.510083 5.818980 37 H 6.600412 10.705363 7.251568 6.964304 10.039979 38 H 4.577451 12.506201 9.271485 8.840958 11.399307 39 H 2.671262 14.638919 11.610170 11.020544 13.105565 40 H 2.674189 13.298596 11.376390 10.287845 11.048674 41 H 4.595639 10.878345 8.946766 7.876837 8.932129 42 H 10.900769 4.582655 3.831870 4.532571 6.144571 43 H 10.719468 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611536 2.214942 0.000000 39 H 8.327161 4.663532 2.452276 0.000000 40 H 6.540511 6.331598 4.959713 4.304059 0.000000 41 H 4.107977 4.799473 4.300900 4.958593 2.480097 42 H 2.674047 7.092488 8.497860 10.406822 8.890729 43 H 3.320305 6.076497 7.705931 9.815258 9.060306 41 42 43 41 H 0.000000 42 H 6.525482 0.000000 43 H 6.688702 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169515 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940448946 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000022 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2141 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1710 222. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000862 0.000000100 0.000000221 2 9 -0.000001176 -0.000001339 0.000000597 3 9 -0.000001252 -0.000000005 -0.000000472 4 8 0.000000061 -0.000000030 0.000000057 5 1 0.000000129 -0.000000307 0.000000293 6 7 -0.000000843 0.000000277 -0.000000499 7 7 -0.000001109 0.000000360 -0.000000692 8 7 -0.000000750 0.000000370 -0.000000589 9 7 0.000000381 0.000000149 0.000000043 10 7 0.000001585 0.000000338 0.000000368 11 6 -0.000001212 0.000000290 -0.000000647 12 6 -0.000000331 0.000000331 -0.000000424 13 6 -0.000000478 0.000000420 -0.000000508 14 6 -0.000000325 -0.000000007 -0.000000150 15 6 -0.000000790 -0.000000306 -0.000000034 16 6 -0.000000793 -0.000000696 0.000000228 17 6 -0.000001201 -0.000001021 0.000000341 18 6 -0.000001602 -0.000000988 0.000000211 19 6 -0.000001600 -0.000000795 -0.000000064 20 6 -0.000001215 -0.000000296 -0.000000218 21 6 -0.000000171 0.000000089 -0.000000132 22 6 0.000000292 0.000000086 0.000000028 23 6 0.000001164 0.000000152 0.000000346 24 6 0.000000864 0.000000137 0.000000215 25 6 0.000001029 0.000000193 0.000000236 26 6 0.000001524 0.000000254 0.000000397 27 6 0.000001665 0.000000352 0.000000424 28 6 0.000001312 0.000000283 0.000000317 29 6 0.000000808 0.000000173 0.000000207 30 6 0.000000673 0.000000188 0.000000141 31 6 0.000001509 0.000000252 0.000000203 32 1 -0.000001570 0.000000221 -0.000000757 33 1 -0.000000037 0.000000406 -0.000000326 34 1 -0.000000464 -0.000000705 0.000000368 35 1 -0.000001905 -0.000001323 0.000000301 36 1 -0.000000460 0.000000104 -0.000000246 37 1 0.000001572 0.000000158 0.000000466 38 1 0.000001805 0.000000270 0.000000463 39 1 0.000002059 0.000000337 0.000000504 40 1 0.000000557 0.000000173 0.000000051 41 1 0.000000301 0.000000133 0.000000000 42 1 -0.000000747 0.000000533 -0.000000689 43 1 -0.000000120 0.000000689 -0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000723 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 0.000000024 Search for a local minimum. Step number 54 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 54 DE= 3.77D-11 DEPred=-1.00D-11 R=-3.76D+00 Trust test=-3.76D+00 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00278 0.00439 0.00474 0.00652 Eigenvalues --- 0.01170 0.01515 0.01548 0.01696 0.01798 Eigenvalues --- 0.01830 0.01839 0.01900 0.02039 0.02073 Eigenvalues --- 0.02075 0.02106 0.02138 0.02143 0.02179 Eigenvalues --- 0.02181 0.02197 0.02211 0.02217 0.02282 Eigenvalues --- 0.02335 0.02403 0.02483 0.02487 0.02531 Eigenvalues --- 0.02571 0.03411 0.04446 0.04749 0.05038 Eigenvalues --- 0.05533 0.06279 0.06571 0.07102 0.07312 Eigenvalues --- 0.07774 0.08373 0.09383 0.12112 0.12724 Eigenvalues --- 0.15230 0.15730 0.15846 0.15935 0.15947 Eigenvalues --- 0.15991 0.16004 0.16005 0.16044 0.16162 Eigenvalues --- 0.16257 0.16454 0.18911 0.20967 0.22028 Eigenvalues --- 0.22550 0.22954 0.22997 0.23592 0.23710 Eigenvalues --- 0.23895 0.24266 0.24600 0.24806 0.24962 Eigenvalues --- 0.25050 0.25195 0.25630 0.25876 0.26406 Eigenvalues --- 0.27480 0.28943 0.32184 0.33476 0.34341 Eigenvalues --- 0.34366 0.34821 0.34964 0.35234 0.35327 Eigenvalues --- 0.35369 0.35398 0.35448 0.35558 0.35774 Eigenvalues --- 0.35844 0.35994 0.36373 0.37058 0.40173 Eigenvalues --- 0.40558 0.40809 0.41283 0.41946 0.42485 Eigenvalues --- 0.43314 0.44319 0.44830 0.45575 0.46014 Eigenvalues --- 0.46395 0.46620 0.46772 0.47324 0.48919 Eigenvalues --- 0.49338 0.50930 0.51674 0.52353 0.52471 Eigenvalues --- 0.53534 0.54435 0.55047 0.56766 0.57217 Eigenvalues --- 0.60100 0.66607 1.27056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.34001676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54055 0.45945 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 -0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 -0.00000 -0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 -0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 -0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 0.00000 -0.00000 0.00000 0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 -0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 0.00000 -0.00000 0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 -0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 -0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 -0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95860 0.00000 0.00000 -0.00000 0.00000 2.95861 R22 2.78872 0.00000 -0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 -0.00000 0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 -0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 -0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 -0.00000 0.00000 0.00000 2.60646 R29 2.05880 -0.00000 -0.00000 0.00000 0.00000 2.05880 R30 2.58233 -0.00000 -0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 -0.00000 -0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 -0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 -0.00000 0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 -0.00000 0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 -0.00000 0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 -0.00000 0.00000 -0.00000 2.70181 R44 2.61688 -0.00000 -0.00000 0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 -0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 -0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 0.00000 -0.00000 0.00000 0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 -0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 -0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 -0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 0.00000 1.95806 A9 2.01112 0.00000 -0.00000 0.00000 0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 -0.00000 -0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 -0.00000 0.00000 0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 -0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 -0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 -0.00000 0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 0.00000 1.94537 A26 1.84128 0.00000 -0.00000 0.00000 -0.00000 1.84128 A27 2.09300 -0.00000 -0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 -0.00000 0.00000 0.00000 2.12356 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 -0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 -0.00000 0.00000 -0.00000 0.00000 2.13645 A32 2.06749 0.00000 -0.00000 0.00000 -0.00000 2.06749 A33 2.06597 0.00000 -0.00000 0.00000 0.00000 2.06597 A34 2.09037 0.00000 -0.00000 0.00000 0.00000 2.09037 A35 2.12524 -0.00000 -0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 -0.00000 -0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 0.00000 0.00000 -0.00000 -0.00000 2.10009 A40 2.05596 0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 -0.00000 -0.00000 0.00000 0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 0.00000 -0.00000 0.00000 -0.00000 2.04289 A45 2.01050 0.00000 -0.00000 0.00000 0.00000 2.01050 A46 1.96684 -0.00000 -0.00000 0.00000 -0.00000 1.96684 A47 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 -0.00000 0.00000 0.00000 2.12495 A49 1.94745 -0.00000 -0.00000 0.00000 0.00000 1.94746 A50 2.09993 0.00000 -0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 -0.00000 0.00000 2.23577 A52 1.99783 -0.00000 -0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 -0.00000 0.00000 0.00000 2.09620 A54 2.18911 0.00000 0.00000 -0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 -0.00000 0.00000 2.12307 A56 2.08037 0.00000 -0.00000 0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 -0.00000 0.00000 -0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 0.00000 -0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 -0.00000 0.00000 2.08965 A62 2.10022 -0.00000 -0.00000 0.00000 0.00000 2.10022 A63 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 0.00000 -0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 -0.00000 -0.00000 0.00000 0.00000 2.10096 A70 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 -0.00000 -0.00000 0.00000 -0.00000 2.07765 A72 2.09948 0.00000 -0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 -0.00000 0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 -0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 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0.00000 0.00000 -2.41130 D23 -1.31030 -0.00000 0.00000 0.00000 0.00000 -1.31030 D24 2.85773 -0.00000 -0.00000 0.00000 0.00000 2.85773 D25 0.77898 -0.00000 -0.00000 0.00000 0.00000 0.77898 D26 0.00948 -0.00000 -0.00000 -0.00000 -0.00000 0.00948 D27 -3.08130 -0.00000 -0.00000 0.00000 -0.00000 -3.08130 D28 -0.00991 0.00000 0.00000 -0.00000 0.00000 -0.00991 D29 -3.14150 0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D30 1.14578 0.00000 0.00000 0.00000 0.00000 1.14578 D31 -0.96697 0.00000 0.00000 0.00000 0.00000 -0.96697 D32 -3.01076 0.00000 0.00000 0.00000 0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 0.00000 0.00000 -3.04746 D34 1.12297 0.00000 0.00000 0.00000 0.00000 1.12297 D35 -0.92082 0.00000 0.00000 0.00000 0.00000 -0.92082 D36 -0.95883 -0.00000 0.00000 0.00000 0.00000 -0.95883 D37 -3.07159 0.00000 0.00000 0.00000 0.00000 -3.07158 D38 1.16781 0.00000 0.00000 0.00000 0.00000 1.16781 D39 -0.04701 -0.00000 0.00000 0.00000 0.00000 -0.04701 D40 -3.12787 -0.00000 0.00000 0.00000 0.00000 -3.12787 D41 1.99656 0.00000 0.00000 -0.00000 0.00000 1.99656 D42 -1.08430 0.00000 0.00000 -0.00000 0.00000 -1.08429 D43 -2.17980 0.00000 0.00000 -0.00000 0.00000 -2.17980 D44 1.02253 0.00000 0.00000 -0.00000 0.00000 1.02253 D45 0.09482 -0.00000 -0.00000 0.00000 -0.00000 0.09482 D46 -3.03372 -0.00000 -0.00000 0.00000 -0.00000 -3.03372 D47 -1.96088 -0.00000 -0.00000 0.00000 -0.00000 -1.96088 D48 1.19377 -0.00000 -0.00000 0.00000 -0.00000 1.19377 D49 2.22410 -0.00000 -0.00000 0.00000 -0.00000 2.22410 D50 -0.90444 -0.00000 -0.00000 0.00000 -0.00000 -0.90444 D51 -3.10619 -0.00000 -0.00000 0.00000 0.00000 -3.10619 D52 -0.03186 -0.00000 -0.00000 0.00000 0.00000 -0.03186 D53 -0.02331 -0.00000 0.00000 0.00000 0.00000 -0.02331 D54 3.05102 0.00000 -0.00000 0.00000 0.00000 3.05102 D55 0.06023 -0.00000 0.00000 -0.00000 -0.00000 0.06023 D56 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D57 -3.02156 -0.00000 0.00000 -0.00000 -0.00000 -3.02156 D58 0.07757 0.00000 -0.00000 -0.00000 -0.00000 0.07757 D59 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 0.00000 -0.00000 0.00000 0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 -0.00000 0.00000 0.00000 -3.13955 D63 -3.10828 0.00000 -0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 -0.00000 -0.00000 0.00000 0.00000 -0.04086 D68 3.03262 -0.00000 -0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 -0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 -0.00000 0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 -0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 -0.00000 0.00000 0.01430 D75 0.00586 0.00000 -0.00000 0.00000 -0.00000 0.00585 D76 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D77 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D95 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 D96 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14085 0.00000 -0.00000 0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.527524D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196451 5.350187 7.723161 2 9 0 -0.349439 7.412028 1.489276 3 9 0 2.971400 10.154754 4.811134 4 8 0 2.745320 5.923760 5.047995 5 1 0 1.798632 5.737165 4.995729 6 7 0 5.143335 6.097617 1.608026 7 7 0 4.904023 8.155724 2.515011 8 7 0 4.750550 7.200111 3.456645 9 7 0 1.891742 7.720058 8.748353 10 7 0 -0.117105 9.163172 15.934884 11 6 0 5.137805 7.444178 1.428355 12 6 0 4.891393 5.983099 2.897806 13 6 0 4.430259 7.545455 4.817260 14 6 0 2.935066 7.315246 5.140264 15 6 0 2.024676 8.095435 4.133447 16 6 0 1.202128 7.392412 3.247967 17 6 0 0.435213 8.101040 2.335400 18 6 0 0.406691 9.497943 2.326272 19 6 0 1.253117 10.175413 3.178923 20 6 0 2.059719 9.487338 4.041068 21 6 0 2.584431 7.837525 6.475201 22 6 0 2.216608 7.116234 7.597411 23 6 0 1.753638 5.498228 9.345098 24 6 0 1.639256 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062211 6.429262 12.132871 27 6 0 0.706597 6.900057 13.386411 28 6 0 0.548776 8.276652 13.592380 29 6 0 0.751109 9.173228 12.534594 30 6 0 1.106016 8.692034 11.285534 31 6 0 0.181527 8.766094 14.884555 32 1 0 5.317184 7.915513 0.471503 33 1 0 4.802893 5.067305 3.464000 34 1 0 1.185819 6.309766 3.205639 35 1 0 -0.324366 9.998848 1.692554 36 1 0 2.602155 8.914917 6.603878 37 1 0 1.589022 4.616060 9.948805 38 1 0 1.185038 5.360339 11.995462 39 1 0 0.551856 6.208743 14.207463 40 1 0 0.628630 10.238492 12.697450 41 1 0 1.264234 9.377137 10.460273 42 1 0 4.686269 8.593313 4.959627 43 1 0 5.020474 6.926676 5.497960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042306 0.000000 3 F 5.671359 5.439233 0.000000 4 O 2.790476 4.945398 4.243645 0.000000 5 H 2.783325 4.440112 4.574336 0.966317 0.000000 6 N 6.829177 5.649102 5.606921 4.196914 4.774254 7 N 6.505907 5.404080 3.606014 4.007202 4.652618 8 N 5.305545 5.470406 3.705392 2.860492 3.636319 9 N 2.600030 7.603419 4.753431 4.200944 4.245318 10 N 9.344720 14.553216 11.587058 11.713736 11.622077 11 C 7.256787 5.487677 4.846001 4.597548 5.175919 12 C 5.563034 5.611784 4.974927 3.038497 3.745255 13 C 4.272396 5.825702 2.989439 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522382 3.618717 2.365658 2.464122 2.521124 16 C 5.018637 2.345366 3.633778 2.788992 2.479986 17 C 6.300565 1.344003 4.096247 4.175561 3.811059 18 C 7.038007 2.371358 3.630932 5.064755 4.817360 19 C 6.694982 3.613778 2.370029 4.878181 4.826637 20 C 5.540084 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800698 2.878961 2.392759 2.686602 22 C 1.770633 6.631848 4.191140 2.863748 2.974102 23 C 1.687803 8.354610 6.612338 4.430531 4.356159 24 C 2.559170 8.494007 6.076747 4.895023 4.861295 25 C 3.990339 9.714171 7.079216 6.353916 6.296956 26 C 4.679363 10.781684 8.433986 7.299579 7.208335 27 C 6.057570 11.954880 9.447632 8.639370 8.540983 28 C 6.762156 12.167148 9.300895 9.130576 9.050610 29 C 6.313046 11.238865 8.095982 8.401493 8.350947 30 C 5.004747 9.986162 6.894713 7.018372 6.983739 31 C 8.186202 13.474009 10.544457 10.555084 10.467966 32 H 8.300989 5.779271 5.417499 5.614787 6.131397 33 H 5.001401 5.995314 5.572366 2.734257 3.438094 34 H 4.727597 2.553019 4.533193 2.444446 1.976824 35 H 8.020772 2.594916 4.540035 6.106414 5.794828 36 H 3.758283 6.093418 2.210762 3.374654 3.651014 37 H 2.421034 9.118043 7.680089 5.202408 5.082694 38 H 4.390400 10.814065 8.819982 7.142774 7.036672 39 H 6.744478 12.806738 10.474551 9.422758 9.307679 40 H 7.148226 11.600374 8.227366 9.033905 8.997074 41 H 4.957534 9.324398 5.952468 6.588792 6.587581 42 H 4.934996 6.228734 2.323989 3.301758 4.061691 43 H 3.925805 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036995 0.000000 10 N 15.566911 14.363833 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800282 14.323523 13 C 3.592200 2.428422 1.439835 4.682739 12.120111 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482752 3.303575 2.947890 4.632056 12.041645 16 C 4.460831 3.850182 3.559751 5.553122 12.877648 17 C 5.168094 4.472753 4.548736 6.587305 13.652074 18 C 5.874852 4.697145 5.042508 6.827107 13.622803 19 C 5.850636 4.224813 4.600173 6.120063 12.869215 20 C 5.188313 3.491721 3.579599 5.030908 12.095723 21 C 5.767553 4.600529 3.769623 2.379251 9.926794 22 C 6.743593 5.842392 4.855291 1.339705 8.896607 23 C 8.468270 7.977299 6.822886 2.304714 7.768963 24 C 8.874419 8.025369 7.009409 1.339942 6.856458 25 C 10.296609 9.332822 8.372385 2.436479 5.385724 26 C 11.293268 10.499687 9.459120 3.716077 4.829116 27 C 12.611856 11.721025 10.725849 4.856804 3.506407 28 C 13.018560 11.903399 11.024834 5.057465 2.591648 29 C 12.171316 10.893763 10.114242 4.212881 3.509397 30 C 10.802088 9.572595 8.763559 2.828319 4.830575 31 C 14.422431 13.254439 12.406668 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437892 33 H 2.149903 3.232512 2.133460 6.590621 14.018040 34 H 4.273091 4.208274 3.682801 5.762719 13.110042 35 H 6.717329 5.604427 6.058029 7.738755 14.268331 36 H 6.273222 4.753295 4.178665 2.555611 9.722329 37 H 9.186770 8.875796 7.669468 3.341785 7.708453 38 H 11.140490 10.560492 9.434460 4.075711 5.628158 39 H 13.410438 12.627175 11.584125 5.820760 3.487140 40 H 12.669046 11.238282 10.564774 4.851116 3.491907 41 H 10.206124 8.824235 8.120632 2.463808 5.650243 42 H 4.203646 2.493000 2.050390 4.788152 11.993891 43 H 3.979198 3.228329 2.077160 4.580773 11.845929 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175312 3.769195 2.560646 1.565626 0.000000 16 C 4.336269 3.964776 3.592622 2.567064 1.398178 17 C 4.834106 4.965835 4.735895 3.838490 2.399875 18 C 5.235231 5.726546 5.119212 4.367540 2.801926 19 C 5.061120 5.558019 4.437912 3.854396 2.415104 20 C 4.524974 4.648130 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498230 1.475729 2.421499 22 C 6.833608 5.524922 3.579626 2.567754 3.604819 23 C 8.826898 7.186667 5.644179 4.730534 5.829258 24 C 9.026534 7.612853 5.691737 4.790217 5.745883 25 C 10.389374 9.037847 7.010304 6.158537 7.019349 26 C 11.499008 10.007403 8.130670 7.293085 8.227591 27 C 12.764277 11.329790 9.365497 8.552040 9.422505 28 C 13.027498 11.768288 9.623060 8.834984 9.575100 29 C 12.065706 10.962963 8.703047 7.930818 8.565214 30 C 10.722707 9.592778 7.362323 6.557843 7.235483 31 C 14.400745 13.176116 10.995094 10.229278 10.928554 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369254 4.163678 34 H 4.479266 3.732660 3.827615 2.795287 2.180166 35 H 6.035847 6.692011 6.195917 5.450901 3.885735 36 H 5.947994 5.250822 2.899896 2.193614 2.666095 37 H 9.653507 7.905128 6.556428 5.676223 6.790747 38 H 11.473034 9.843386 8.175132 7.340163 8.366422 39 H 13.633153 12.115727 10.247182 9.440241 10.354449 40 H 12.455254 11.502718 9.154355 8.424729 8.937773 41 H 10.015809 9.048021 6.724758 5.945214 6.499982 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379281 0.000000 20 C 2.398580 2.733157 2.381835 1.366510 0.000000 21 C 3.538916 4.671887 4.971233 4.254829 2.987007 22 C 4.474718 5.641983 6.060796 5.459847 4.277187 23 C 6.408362 7.592677 8.189988 7.755533 6.643750 24 C 6.517561 7.594724 7.959689 7.358779 6.286144 25 C 7.820585 8.806838 9.050457 8.391013 7.397352 26 C 8.938050 9.958835 10.296402 9.707897 8.707705 27 C 10.162480 11.119390 11.365106 10.734032 9.790832 28 C 10.402674 11.258922 11.333002 10.608557 9.745577 29 C 9.466581 10.260260 10.219291 9.422577 8.599483 30 C 8.142526 8.994673 9.022578 8.242523 7.350125 31 C 11.761751 12.569325 12.581605 11.838763 11.028554 32 H 4.991600 5.228974 5.482444 5.380884 5.081683 33 H 4.291654 5.436351 6.344412 6.226953 5.233994 34 H 1.083596 2.128236 3.397764 3.866325 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855712 4.843335 3.890896 2.681398 37 H 7.263542 8.452236 9.128730 8.766444 7.671523 38 H 8.980439 10.069284 10.546034 10.045941 9.003864 39 H 11.042395 12.022490 12.328935 11.741165 10.787884 40 H 9.885433 10.581974 10.399952 9.539199 8.805974 41 H 7.480665 8.266151 8.179973 7.324987 6.469245 42 H 4.063395 5.019998 5.105654 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794579 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025743 4.730217 3.019366 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329919 5.216391 4.264839 2.794077 29 C 6.470040 5.545691 4.968258 3.756249 2.421082 30 C 5.104429 4.161587 3.792771 2.477749 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863205 10.017688 11.360723 33 H 4.654355 5.288863 6.638596 7.237689 8.683237 34 H 3.870426 4.582639 6.218840 6.559048 7.926902 35 H 6.000511 7.045094 9.117846 8.853711 9.880125 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941249 38 H 6.210316 4.846664 2.714176 2.746280 2.166531 39 H 8.159177 6.876607 5.058825 4.653252 3.404733 40 H 6.950264 6.187129 5.913883 4.624603 3.405423 41 H 4.471479 3.770236 4.065596 2.666618 2.148207 42 H 2.699242 3.903703 6.116554 5.923467 7.116792 43 H 2.778301 3.507891 5.245298 5.415560 6.729259 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502049 13.750763 13.965154 12.959516 11.631001 33 H 9.539232 10.890034 11.444715 10.749476 9.379869 34 H 8.928887 10.209124 10.590507 9.768203 8.424148 35 H 11.120465 12.141321 12.055463 10.926487 9.786675 36 H 6.254572 7.324995 7.311833 6.218238 4.919960 37 H 2.887105 4.220480 5.268556 5.306241 4.316678 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323000 9.471831 9.578285 8.555812 7.269461 43 H 7.741919 8.990990 9.345488 8.531629 7.206628 31 32 33 34 35 31 C 0.000000 32 H 15.324311 0.000000 33 H 12.863403 4.163150 0.000000 34 H 11.976611 5.207888 3.833234 0.000000 35 H 13.259129 6.136639 7.331229 4.263732 0.000000 36 H 8.628511 6.780576 5.431961 4.510083 5.818981 37 H 6.600413 10.705365 7.251571 6.964302 10.039977 38 H 4.577451 12.506205 9.271493 8.840950 11.399297 39 H 2.671262 14.638921 11.610177 11.020538 13.105557 40 H 2.674189 13.298591 11.376389 10.287848 11.048681 41 H 4.595639 10.878340 8.946765 7.876841 8.932137 42 H 10.900768 4.582654 3.831870 4.532572 6.144571 43 H 10.719470 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611537 2.214940 0.000000 39 H 8.327161 4.663531 2.452276 0.000000 40 H 6.540509 6.331599 4.959713 4.304058 0.000000 41 H 4.107976 4.799474 4.300900 4.958593 2.480097 42 H 2.674046 7.092488 8.497865 10.406826 8.890722 43 H 3.320305 6.076499 7.705940 9.815265 9.060302 41 42 43 41 H 0.000000 42 H 6.525474 0.000000 43 H 6.688696 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941620155 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1770. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3356 2657. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1770. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1710 222. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000834 0.000000093 0.000000258 2 9 -0.000001177 -0.000001335 0.000000612 3 9 -0.000001231 0.000000012 -0.000000485 4 8 0.000000095 -0.000000031 0.000000043 5 1 0.000000075 -0.000000337 0.000000286 6 7 -0.000000663 0.000000310 -0.000000532 7 7 -0.000001258 0.000000270 -0.000000683 8 7 -0.000000569 0.000000392 -0.000000482 9 7 0.000000382 0.000000114 0.000000028 10 7 0.000001602 0.000000321 0.000000326 11 6 -0.000001206 0.000000248 -0.000000694 12 6 -0.000000585 0.000000409 -0.000000469 13 6 -0.000000443 0.000000456 -0.000000522 14 6 -0.000000303 0.000000055 -0.000000145 15 6 -0.000000784 -0.000000409 -0.000000016 16 6 -0.000000784 -0.000000681 0.000000231 17 6 -0.000001181 -0.000001005 0.000000329 18 6 -0.000001611 -0.000001083 0.000000181 19 6 -0.000001668 -0.000000609 -0.000000130 20 6 -0.000001200 -0.000000366 -0.000000133 21 6 -0.000000173 0.000000066 -0.000000127 22 6 0.000000298 0.000000107 0.000000065 23 6 0.000001186 0.000000132 0.000000311 24 6 0.000000873 0.000000161 0.000000194 25 6 0.000001027 0.000000203 0.000000233 26 6 0.000001532 0.000000251 0.000000407 27 6 0.000001686 0.000000289 0.000000407 28 6 0.000001326 0.000000256 0.000000285 29 6 0.000000813 0.000000204 0.000000145 30 6 0.000000665 0.000000186 0.000000119 31 6 0.000001459 0.000000310 0.000000344 32 1 -0.000001561 0.000000213 -0.000000757 33 1 -0.000000041 0.000000388 -0.000000316 34 1 -0.000000466 -0.000000700 0.000000361 35 1 -0.000001893 -0.000001312 0.000000313 36 1 -0.000000464 0.000000097 -0.000000249 37 1 0.000001571 0.000000170 0.000000461 38 1 0.000001831 0.000000274 0.000000475 39 1 0.000002085 0.000000337 0.000000523 40 1 0.000000524 0.000000193 0.000000054 41 1 0.000000270 0.000000129 0.000000003 42 1 -0.000000737 0.000000533 -0.000000683 43 1 -0.000000134 0.000000687 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002085 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000018 Search for a local minimum. Step number 55 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 55 DE= -3.87D-11 DEPred=-3.53D-12 R= 1.10D+01 Trust test= 1.10D+01 RLast= 2.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00279 0.00442 0.00467 0.00653 Eigenvalues --- 0.01167 0.01503 0.01538 0.01694 0.01798 Eigenvalues --- 0.01829 0.01832 0.01949 0.02042 0.02073 Eigenvalues --- 0.02075 0.02092 0.02138 0.02143 0.02178 Eigenvalues --- 0.02180 0.02193 0.02211 0.02216 0.02265 Eigenvalues --- 0.02312 0.02398 0.02477 0.02487 0.02528 Eigenvalues --- 0.02600 0.03391 0.04441 0.04742 0.05038 Eigenvalues --- 0.05534 0.06306 0.06572 0.07122 0.07301 Eigenvalues --- 0.07746 0.08368 0.09382 0.11990 0.12740 Eigenvalues --- 0.15211 0.15719 0.15848 0.15935 0.15941 Eigenvalues --- 0.15988 0.16004 0.16005 0.16038 0.16167 Eigenvalues --- 0.16273 0.16495 0.18832 0.21095 0.22025 Eigenvalues --- 0.22548 0.22946 0.22996 0.23602 0.23706 Eigenvalues --- 0.23895 0.24279 0.24597 0.24820 0.24963 Eigenvalues --- 0.25059 0.25189 0.25608 0.25876 0.26362 Eigenvalues --- 0.27464 0.28958 0.32167 0.33477 0.34324 Eigenvalues --- 0.34421 0.34839 0.34963 0.35236 0.35329 Eigenvalues --- 0.35367 0.35393 0.35446 0.35557 0.35773 Eigenvalues --- 0.35836 0.35988 0.36375 0.37162 0.40220 Eigenvalues --- 0.40655 0.40849 0.41337 0.41913 0.42483 Eigenvalues --- 0.43236 0.44260 0.44769 0.45589 0.45883 Eigenvalues --- 0.46425 0.46616 0.46761 0.47223 0.48918 Eigenvalues --- 0.49270 0.50972 0.51663 0.52384 0.52547 Eigenvalues --- 0.53608 0.54388 0.55022 0.56717 0.57059 Eigenvalues --- 0.60077 0.66621 1.27029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-6.88526711D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62230 0.37770 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 -0.00000 0.00000 3.34601 R2 3.18948 -0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 -0.00000 -0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 0.00000 -0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 -0.00000 0.00000 2.65958 R7 2.56721 -0.00000 -0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 -0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 -0.00000 0.00000 0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 -0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 -0.00000 -0.00000 0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 -0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 0.00000 -0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 -0.00000 -0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 -0.00000 -0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 -0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 -0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 -0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 0.00000 -0.00000 0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 -0.00000 0.00000 0.00000 2.64675 R34 2.04386 -0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 -0.00000 -0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 0.00000 0.00000 -0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 -0.00000 -0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 -0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 -0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 -0.00000 0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 -0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 -0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 -0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 -0.00000 0.00000 0.00000 2.14132 A15 1.95696 -0.00000 -0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 0.00000 -0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 -0.00000 -0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 -0.00000 0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 -0.00000 0.00000 -0.00000 1.83772 A22 1.95210 0.00000 -0.00000 0.00000 -0.00000 1.95210 A23 1.95755 0.00000 -0.00000 0.00000 0.00000 1.95755 A24 1.93222 -0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 -0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 -0.00000 -0.00000 0.00000 0.00000 2.12356 A29 2.06508 -0.00000 -0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 0.00000 -0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 -0.00000 -0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 -0.00000 -0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 0.00000 -0.00000 0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10009 -0.00000 0.00000 -0.00000 0.00000 2.10009 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 -0.00000 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-0.00000 -0.00435 D95 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D97 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 -0.00000 -0.00000 -0.00000 -0.00203 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 -0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 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=-1.073749D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196450 5.350187 7.723160 2 9 0 -0.349441 7.412031 1.489277 3 9 0 2.971402 10.154754 4.811134 4 8 0 2.745320 5.923761 5.047994 5 1 0 1.798631 5.737166 4.995729 6 7 0 5.143337 6.097613 1.608027 7 7 0 4.904022 8.155721 2.515009 8 7 0 4.750551 7.200109 3.456644 9 7 0 1.891743 7.720058 8.748353 10 7 0 -0.117107 9.163172 15.934883 11 6 0 5.137805 7.444174 1.428354 12 6 0 4.891394 5.983097 2.897807 13 6 0 4.430260 7.545455 4.817260 14 6 0 2.935067 7.315246 5.140264 15 6 0 2.024677 8.095436 4.133447 16 6 0 1.202128 7.392414 3.247968 17 6 0 0.435212 8.101043 2.335402 18 6 0 0.406691 9.497946 2.326274 19 6 0 1.253117 10.175415 3.178925 20 6 0 2.059720 9.487339 4.041069 21 6 0 2.584432 7.837525 6.475201 22 6 0 2.216608 7.116234 7.597411 23 6 0 1.753638 5.498227 9.345097 24 6 0 1.639256 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062215 6.429262 12.132871 27 6 0 0.706601 6.900057 13.386411 28 6 0 0.548775 8.276652 13.592379 29 6 0 0.751104 9.173228 12.534592 30 6 0 1.106011 8.692034 11.285532 31 6 0 0.181526 8.766093 14.884554 32 1 0 5.317183 7.915507 0.471502 33 1 0 4.802895 5.067304 3.464002 34 1 0 1.185819 6.309768 3.205639 35 1 0 -0.324367 9.998851 1.692557 36 1 0 2.602156 8.914917 6.603878 37 1 0 1.589020 4.616059 9.948804 38 1 0 1.185046 5.360340 11.995464 39 1 0 0.551863 6.208743 14.207465 40 1 0 0.628622 10.238492 12.697447 41 1 0 1.264226 9.377136 10.460271 42 1 0 4.686270 8.593313 4.959625 43 1 0 5.020475 6.926676 5.497960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042305 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783325 4.440112 4.574337 0.966317 0.000000 6 N 6.829176 5.649106 5.606924 4.196913 4.774254 7 N 6.505906 5.404079 3.606016 4.007200 4.652616 8 N 5.305545 5.470408 3.705393 2.860491 3.636319 9 N 2.600030 7.603418 4.753431 4.200944 4.245317 10 N 9.344720 14.553213 11.587058 11.713736 11.622077 11 C 7.256786 5.487679 4.846003 4.597547 5.175918 12 C 5.563033 5.611788 4.974928 3.038496 3.745255 13 C 4.272396 5.825702 2.989439 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522382 3.618717 2.365658 2.464121 2.521124 16 C 5.018637 2.345366 3.633778 2.788992 2.479986 17 C 6.300564 1.344003 4.096247 4.175561 3.811059 18 C 7.038006 2.371358 3.630932 5.064755 4.817360 19 C 6.694982 3.613778 2.370029 4.878181 4.826636 20 C 5.540083 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800697 2.878961 2.392759 2.686602 22 C 1.770633 6.631847 4.191141 2.863748 2.974102 23 C 1.687803 8.354609 6.612338 4.430531 4.356159 24 C 2.559170 8.494005 6.076748 4.895023 4.861295 25 C 3.990339 9.714170 7.079217 6.353917 6.296956 26 C 4.679363 10.781684 8.433986 7.299579 7.208336 27 C 6.057570 11.954879 9.447632 8.639371 8.540984 28 C 6.762156 12.167146 9.300896 9.130576 9.050609 29 C 6.313046 11.238861 8.095982 8.401493 8.350946 30 C 5.004747 9.986158 6.894713 7.018372 6.983738 31 C 8.186202 13.474007 10.544457 10.555084 10.467965 32 H 8.300988 5.779272 5.417502 5.614786 6.131395 33 H 5.001400 5.995319 5.572368 2.734257 3.438095 34 H 4.727597 2.553018 4.533193 2.444446 1.976824 35 H 8.020771 2.594916 4.540035 6.106414 5.794828 36 H 3.758283 6.093418 2.210763 3.374654 3.651014 37 H 2.421034 9.118042 7.680090 5.202408 5.082693 38 H 4.390401 10.814067 8.819982 7.142775 7.036674 39 H 6.744478 12.806738 10.474551 9.422758 9.307680 40 H 7.148226 11.600369 8.227367 9.033905 8.997073 41 H 4.957534 9.324392 5.952469 6.588792 6.587579 42 H 4.934997 6.228734 2.323988 3.301758 4.061691 43 H 3.925806 6.718713 3.884703 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036995 0.000000 10 N 15.566911 14.363834 13.537140 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524447 12 C 1.319137 2.206125 1.346571 6.800281 14.323523 13 C 3.592200 2.428422 1.439835 4.682740 12.120112 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482754 3.303575 2.947891 4.632055 12.041644 16 C 4.460835 3.850180 3.559752 5.553121 12.877647 17 C 5.168099 4.472752 4.548738 6.587304 13.652072 18 C 5.874858 4.697146 5.042510 6.827105 13.622800 19 C 5.850641 4.224815 4.600175 6.120061 12.869212 20 C 5.188317 3.491722 3.579601 5.030907 12.095721 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743593 5.842392 4.855291 1.339705 8.896607 23 C 8.468269 7.977299 6.822886 2.304714 7.768963 24 C 8.874418 8.025369 7.009409 1.339942 6.856458 25 C 10.296609 9.332823 8.372385 2.436479 5.385724 26 C 11.293267 10.499687 9.459119 3.716077 4.829116 27 C 12.611855 11.721025 10.725849 4.856804 3.506407 28 C 13.018560 11.903400 11.024835 5.057465 2.591648 29 C 12.171317 10.893765 10.114243 4.212881 3.509397 30 C 10.802089 9.572597 8.763561 2.828319 4.830575 31 C 14.422431 13.254440 12.406668 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437894 33 H 2.149903 3.232512 2.133460 6.590620 14.018039 34 H 4.273093 4.208272 3.682801 5.762719 13.110041 35 H 6.717335 5.604428 6.058032 7.738753 14.268327 36 H 6.273223 4.753296 4.178666 2.555611 9.722329 37 H 9.186769 8.875796 7.669468 3.341785 7.708453 38 H 11.140488 10.560491 9.434459 4.075711 5.628158 39 H 13.410437 12.627175 11.584124 5.820760 3.487140 40 H 12.669047 11.238284 10.564776 4.851116 3.491907 41 H 10.206126 8.824237 8.120634 2.463808 5.650243 42 H 4.203646 2.493001 2.050390 4.788154 11.993892 43 H 3.979198 3.228329 2.077160 4.580772 11.845929 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769197 2.560646 1.565626 0.000000 16 C 4.336269 3.964779 3.592622 2.567064 1.398178 17 C 4.834107 4.965838 4.735895 3.838490 2.399874 18 C 5.235235 5.726550 5.119212 4.367540 2.801926 19 C 5.061124 5.558023 4.437912 3.854396 2.415104 20 C 4.524977 4.648133 3.161146 2.586977 1.395406 21 C 5.669665 4.643137 2.498231 1.475729 2.421498 22 C 6.833608 5.524921 3.579627 2.567754 3.604819 23 C 8.826898 7.186665 5.644179 4.730534 5.829258 24 C 9.026534 7.612853 5.691738 4.790217 5.745883 25 C 10.389375 9.037846 7.010304 6.158537 7.019348 26 C 11.499007 10.007401 8.130669 7.293086 8.227591 27 C 12.764277 11.329789 9.365497 8.552040 9.422505 28 C 13.027499 11.768288 9.623061 8.834984 9.575099 29 C 12.065708 10.962963 8.703049 7.930819 8.565212 30 C 10.722709 9.592778 7.362325 6.557843 7.235482 31 C 14.400746 13.176116 10.995095 10.229278 10.928554 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369255 4.163681 34 H 4.479265 3.732662 3.827616 2.795287 2.180166 35 H 6.035852 6.692015 6.195917 5.450901 3.885735 36 H 5.947996 5.250823 2.899896 2.193614 2.666095 37 H 9.653506 7.905126 6.556429 5.676223 6.790746 38 H 11.473033 9.843383 8.175131 7.340163 8.366423 39 H 13.633152 12.115725 10.247181 9.440241 10.354449 40 H 12.455256 11.502719 9.154357 8.424730 8.937771 41 H 10.015812 9.048022 6.724761 5.945214 6.499980 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381835 1.366510 0.000000 21 C 3.538915 4.671887 4.971232 4.254829 2.987007 22 C 4.474718 5.641982 6.060795 5.459846 4.277186 23 C 6.408361 7.592676 8.189987 7.755532 6.643750 24 C 6.517560 7.594723 7.959687 7.358778 6.286143 25 C 7.820585 8.806836 9.050455 8.391011 7.397351 26 C 8.938050 9.958835 10.296401 9.707897 8.707704 27 C 10.162480 11.119390 11.365105 10.734031 9.790831 28 C 10.402672 11.258920 11.332999 10.608555 9.745576 29 C 9.466579 10.260256 10.219287 9.422574 8.599481 30 C 8.142524 8.994669 9.022575 8.242520 7.350124 31 C 11.761750 12.569323 12.581602 11.838760 11.028553 32 H 4.991600 5.228976 5.482447 5.380888 5.081686 33 H 4.291658 5.436356 6.344417 6.226957 5.233997 34 H 1.083596 2.128236 3.397764 3.866325 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843335 3.890896 2.681398 37 H 7.263542 8.452235 9.128729 8.766443 7.671523 38 H 8.980440 10.069285 10.546035 10.045941 9.003864 39 H 11.042395 12.022491 12.328934 11.741164 10.787883 40 H 9.885430 10.581969 10.399947 9.539195 8.805972 41 H 7.480661 8.266147 8.179967 7.324983 6.469243 42 H 4.063395 5.019997 5.105653 4.178574 2.922635 43 H 4.456361 5.692587 6.161008 5.488644 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025743 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329919 5.216391 4.264839 2.794077 29 C 6.470040 5.545691 4.968257 3.756249 2.421082 30 C 5.104429 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863204 10.017689 11.360723 33 H 4.654355 5.288862 6.638595 7.237688 8.683236 34 H 3.870426 4.582639 6.218839 6.559048 7.926902 35 H 6.000510 7.045093 9.117844 8.853709 9.880122 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941249 38 H 6.210316 4.846664 2.714176 2.746280 2.166531 39 H 8.159177 6.876607 5.058825 4.653252 3.404733 40 H 6.950265 6.187129 5.913883 4.624603 3.405423 41 H 4.471480 3.770236 4.065596 2.666618 2.148207 42 H 2.699242 3.903704 6.116555 5.923468 7.116794 43 H 2.778300 3.507891 5.245299 5.415560 6.729259 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502049 13.750764 13.965156 12.959518 11.631003 33 H 9.539229 10.890032 11.444713 10.749476 9.379869 34 H 8.928888 10.209124 10.590507 9.768201 8.424146 35 H 11.120464 12.141319 12.055460 10.926482 9.786671 36 H 6.254571 7.324994 7.311833 6.218238 4.919960 37 H 2.887105 4.220480 5.268556 5.306241 4.316678 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323001 9.471832 9.578287 8.555814 7.269463 43 H 7.741918 8.990989 9.345489 8.531631 7.206630 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863401 4.163150 0.000000 34 H 11.976610 5.207886 3.833237 0.000000 35 H 13.259125 6.136643 7.331234 4.263732 0.000000 36 H 8.628510 6.780578 5.431961 4.510083 5.818980 37 H 6.600413 10.705364 7.251570 6.964302 10.039975 38 H 4.577451 12.506204 9.271490 8.840952 11.399298 39 H 2.671262 14.638921 11.610174 11.020539 13.105556 40 H 2.674189 13.298594 11.376389 10.287845 11.048675 41 H 4.595639 10.878342 8.946765 7.876838 8.932131 42 H 10.900770 4.582655 3.831870 4.532571 6.144571 43 H 10.719470 5.131384 2.764342 4.509978 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611537 2.214941 0.000000 39 H 8.327161 4.663532 2.452276 0.000000 40 H 6.540510 6.331599 4.959713 4.304058 0.000000 41 H 4.107976 4.799473 4.300900 4.958593 2.480097 42 H 2.674047 7.092490 8.497865 10.406826 8.890726 43 H 3.320304 6.076500 7.705938 9.815264 9.060304 41 42 43 41 H 0.000000 42 H 6.525478 0.000000 43 H 6.688699 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169515 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940979713 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1913 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 3.86D-15 for 1946 1830. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 4 cycles NFock= 4 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 0.000000859 0.000000093 0.000000212 2 9 -0.000001178 -0.000001341 0.000000597 3 9 -0.000001240 0.000000001 -0.000000464 4 8 0.000000074 -0.000000031 0.000000057 5 1 0.000000107 -0.000000321 0.000000289 6 7 -0.000000811 0.000000286 -0.000000513 7 7 -0.000001136 0.000000331 -0.000000684 8 7 -0.000000713 0.000000384 -0.000000566 9 7 0.000000381 0.000000171 0.000000051 10 7 0.000001591 0.000000331 0.000000351 11 6 -0.000001207 0.000000281 -0.000000652 12 6 -0.000000384 0.000000355 -0.000000436 13 6 -0.000000478 0.000000426 -0.000000528 14 6 -0.000000316 0.000000047 -0.000000165 15 6 -0.000000799 -0.000000313 -0.000000047 16 6 -0.000000777 -0.000000697 0.000000248 17 6 -0.000001196 -0.000000982 0.000000336 18 6 -0.000001570 -0.000000947 0.000000236 19 6 -0.000001626 -0.000000893 -0.000000089 20 6 -0.000001252 -0.000000282 -0.000000233 21 6 -0.000000159 0.000000077 -0.000000155 22 6 0.000000290 0.000000068 0.000000049 23 6 0.000001168 0.000000142 0.000000344 24 6 0.000000856 0.000000138 0.000000225 25 6 0.000001029 0.000000205 0.000000238 26 6 0.000001533 0.000000248 0.000000384 27 6 0.000001679 0.000000292 0.000000416 28 6 0.000001319 0.000000265 0.000000300 29 6 0.000000815 0.000000210 0.000000147 30 6 0.000000676 0.000000177 0.000000113 31 6 0.000001474 0.000000300 0.000000319 32 1 -0.000001566 0.000000218 -0.000000754 33 1 -0.000000040 0.000000396 -0.000000321 34 1 -0.000000465 -0.000000703 0.000000369 35 1 -0.000001893 -0.000001333 0.000000306 36 1 -0.000000463 0.000000113 -0.000000243 37 1 0.000001572 0.000000152 0.000000473 38 1 0.000001820 0.000000268 0.000000467 39 1 0.000002072 0.000000333 0.000000521 40 1 0.000000538 0.000000192 0.000000056 41 1 0.000000283 0.000000129 0.000000001 42 1 -0.000000744 0.000000530 -0.000000685 43 1 -0.000000120 0.000000685 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000016 Search for a local minimum. Step number 56 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 56 DE= 1.86D-11 DEPred=-1.07D-12 R=-1.74D+01 Trust test=-1.74D+01 RLast= 1.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00271 0.00427 0.00468 0.00656 Eigenvalues --- 0.01162 0.01506 0.01539 0.01698 0.01798 Eigenvalues --- 0.01831 0.01837 0.01885 0.02039 0.02073 Eigenvalues --- 0.02075 0.02109 0.02138 0.02143 0.02178 Eigenvalues --- 0.02180 0.02193 0.02211 0.02217 0.02256 Eigenvalues --- 0.02314 0.02401 0.02485 0.02488 0.02529 Eigenvalues --- 0.02570 0.03412 0.04434 0.04758 0.05036 Eigenvalues --- 0.05531 0.06299 0.06566 0.07126 0.07320 Eigenvalues --- 0.07764 0.08373 0.09372 0.12087 0.12728 Eigenvalues --- 0.15263 0.15737 0.15831 0.15937 0.15947 Eigenvalues --- 0.15993 0.16004 0.16006 0.16046 0.16167 Eigenvalues --- 0.16258 0.16482 0.18931 0.20939 0.22031 Eigenvalues --- 0.22554 0.22960 0.22998 0.23614 0.23715 Eigenvalues --- 0.23888 0.24273 0.24608 0.24808 0.24965 Eigenvalues --- 0.25050 0.25217 0.25638 0.25877 0.26396 Eigenvalues --- 0.27485 0.28964 0.32186 0.33483 0.34343 Eigenvalues --- 0.34368 0.34821 0.34963 0.35233 0.35327 Eigenvalues --- 0.35368 0.35396 0.35448 0.35560 0.35769 Eigenvalues --- 0.35841 0.35991 0.36369 0.37063 0.40172 Eigenvalues --- 0.40587 0.40936 0.41308 0.41941 0.42488 Eigenvalues --- 0.43323 0.44362 0.44840 0.45573 0.45920 Eigenvalues --- 0.46401 0.46631 0.46776 0.47360 0.48911 Eigenvalues --- 0.49369 0.50986 0.51662 0.52346 0.52472 Eigenvalues --- 0.53532 0.54440 0.55024 0.56780 0.57326 Eigenvalues --- 0.60094 0.66676 1.27072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.06967970D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.48484662D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 -0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 -0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 -0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10009 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 -0.00000 0.00000 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0.00000 0.09482 D46 -3.03372 -0.00000 0.00000 0.00000 0.00000 -3.03372 D47 -1.96088 0.00000 0.00000 0.00000 0.00000 -1.96088 D48 1.19376 0.00000 0.00000 0.00000 0.00000 1.19377 D49 2.22410 -0.00000 0.00000 0.00000 0.00000 2.22410 D50 -0.90444 -0.00000 0.00000 0.00000 0.00000 -0.90444 D51 -3.10619 0.00000 0.00000 0.00000 0.00000 -3.10619 D52 -0.03186 0.00000 0.00000 0.00000 0.00000 -0.03186 D53 -0.02331 0.00000 0.00000 0.00000 0.00000 -0.02331 D54 3.05102 0.00000 0.00000 0.00000 0.00000 3.05102 D55 0.06023 -0.00000 0.00000 -0.00000 -0.00000 0.06023 D56 -3.12382 -0.00000 0.00000 -0.00000 -0.00000 -3.12382 D57 -3.02156 -0.00000 0.00000 -0.00000 -0.00000 -3.02156 D58 0.07757 -0.00000 0.00000 -0.00000 -0.00000 0.07757 D59 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 0.00000 0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 -0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 -0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00585 0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 -0.00000 -0.00000 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 -3.08221 -0.00000 0.00000 -0.00001 -0.00001 -3.08222 D80 0.05956 -0.00000 0.00000 -0.00001 -0.00001 0.05954 D81 0.07055 -0.00000 0.00000 -0.00001 -0.00001 0.07054 D82 -3.07087 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-0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.924551D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196453 5.350186 7.723162 2 9 0 -0.349440 7.412025 1.489277 3 9 0 2.971398 10.154754 4.811133 4 8 0 2.745322 5.923760 5.047995 5 1 0 1.798634 5.737164 4.995730 6 7 0 5.143336 6.097619 1.608025 7 7 0 4.904022 8.155726 2.515010 8 7 0 4.750551 7.200113 3.456644 9 7 0 1.891743 7.720057 8.748354 10 7 0 -0.117106 9.163174 15.934883 11 6 0 5.137805 7.444181 1.428354 12 6 0 4.891394 5.983101 2.897805 13 6 0 4.430260 7.545456 4.817260 14 6 0 2.935067 7.315246 5.140264 15 6 0 2.024676 8.095434 4.133447 16 6 0 1.202128 7.392410 3.247968 17 6 0 0.435212 8.101038 2.335401 18 6 0 0.406689 9.497941 2.326273 19 6 0 1.253114 10.175411 3.178923 20 6 0 2.059718 9.487337 4.041068 21 6 0 2.584432 7.837524 6.475201 22 6 0 2.216609 7.116233 7.597412 23 6 0 1.753640 5.498227 9.345099 24 6 0 1.639257 6.840775 9.727414 25 6 0 1.264653 7.316666 11.067936 26 6 0 1.062204 6.429261 12.132869 27 6 0 0.706589 6.900057 13.386409 28 6 0 0.548776 8.276653 13.592380 29 6 0 0.751116 9.173229 12.534595 30 6 0 1.106023 8.692035 11.285535 31 6 0 0.181526 8.766095 14.884554 32 1 0 5.317183 7.915515 0.471502 33 1 0 4.802894 5.067307 3.463999 34 1 0 1.185820 6.309765 3.205640 35 1 0 -0.324369 9.998845 1.692555 36 1 0 2.602155 8.914917 6.603878 37 1 0 1.589025 4.616059 9.948806 38 1 0 1.185024 5.360338 11.995460 39 1 0 0.551841 6.208743 14.207460 40 1 0 0.628643 10.238494 12.697452 41 1 0 1.264247 9.377138 10.460276 42 1 0 4.686269 8.593314 4.959627 43 1 0 5.020475 6.926677 5.497959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042306 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783324 4.440112 4.574337 0.966317 0.000000 6 N 6.829178 5.649102 5.606921 4.196915 4.774255 7 N 6.505907 5.404081 3.606013 4.007202 4.652618 8 N 5.305546 5.470406 3.705392 2.860492 3.636320 9 N 2.600030 7.603419 4.753432 4.200944 4.245317 10 N 9.344720 14.553214 11.587058 11.713737 11.622077 11 C 7.256788 5.487678 4.846000 4.597549 5.175920 12 C 5.563035 5.611783 4.974926 3.038497 3.745256 13 C 4.272396 5.825702 2.989439 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464122 2.521124 16 C 5.018637 2.345366 3.633778 2.788992 2.479987 17 C 6.300565 1.344003 4.096247 4.175561 3.811059 18 C 7.038007 2.371358 3.630932 5.064755 4.817360 19 C 6.694982 3.613777 2.370029 4.878180 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800698 2.878962 2.392759 2.686601 22 C 1.770633 6.631848 4.191141 2.863748 2.974102 23 C 1.687803 8.354609 6.612339 4.430532 4.356159 24 C 2.559170 8.494006 6.076748 4.895023 4.861295 25 C 3.990340 9.714170 7.079217 6.353917 6.296955 26 C 4.679364 10.781679 8.433987 7.299579 7.208334 27 C 6.057571 11.954876 9.447633 8.639371 8.540982 28 C 6.762157 12.167147 9.300895 9.130576 9.050609 29 C 6.313046 11.238866 8.095981 8.401493 8.350947 30 C 5.004747 9.986164 6.894712 7.018372 6.983739 31 C 8.186202 13.474007 10.544457 10.555085 10.467965 32 H 8.300990 5.779272 5.417498 5.614788 6.131398 33 H 5.001403 5.995313 5.572366 2.734257 3.438094 34 H 4.727597 2.553019 4.533193 2.444446 1.976825 35 H 8.020772 2.594916 4.540035 6.106414 5.794828 36 H 3.758284 6.093418 2.210763 3.374654 3.651014 37 H 2.421034 9.118043 7.680090 5.202409 5.082693 38 H 4.390401 10.814059 8.819983 7.142775 7.036670 39 H 6.744479 12.806732 10.474552 9.422759 9.307677 40 H 7.148226 11.600377 8.227365 9.033905 8.997075 41 H 4.957534 9.324402 5.952467 6.588792 6.587582 42 H 4.934997 6.228735 2.323989 3.301757 4.061691 43 H 3.925806 6.718712 3.884704 2.526783 3.470942 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036996 0.000000 10 N 15.566912 14.363833 13.537140 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800282 14.323524 13 C 3.592200 2.428422 1.439835 4.682740 12.120111 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482752 3.303575 2.947890 4.632056 12.041644 16 C 4.460832 3.850182 3.559751 5.553122 12.877647 17 C 5.168094 4.472753 4.548736 6.587305 13.652073 18 C 5.874852 4.697145 5.042508 6.827106 13.622801 19 C 5.850635 4.224813 4.600173 6.120062 12.869213 20 C 5.188313 3.491721 3.579599 5.030907 12.095721 21 C 5.767553 4.600529 3.769623 2.379251 9.926794 22 C 6.743594 5.842392 4.855291 1.339705 8.896607 23 C 8.468271 7.977300 6.822887 2.304714 7.768963 24 C 8.874420 8.025370 7.009410 1.339942 6.856459 25 C 10.296610 9.332823 8.372386 2.436479 5.385724 26 C 11.293271 10.499689 9.459123 3.716078 4.829116 27 C 12.611858 11.721027 10.725852 4.856804 3.506407 28 C 13.018561 11.903399 11.024835 5.057464 2.591648 29 C 12.171315 10.893761 10.114241 4.212881 3.509397 30 C 10.802087 9.572593 8.763558 2.828319 4.830575 31 C 14.422432 13.254439 12.406668 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437892 33 H 2.149903 3.232512 2.133460 6.590622 14.018042 34 H 4.273091 4.208274 3.682801 5.762718 13.110042 35 H 6.717329 5.604427 6.058029 7.738754 14.268329 36 H 6.273222 4.753295 4.178665 2.555611 9.722328 37 H 9.186772 8.875797 7.669469 3.341785 7.708454 38 H 11.140495 10.560496 9.434465 4.075711 5.628158 39 H 13.410442 12.627178 11.584128 5.820761 3.487140 40 H 12.669044 11.238279 10.564772 4.851115 3.491907 41 H 10.206122 8.824232 8.120629 2.463807 5.650243 42 H 4.203646 2.493000 2.050390 4.788153 11.993891 43 H 3.979198 3.228329 2.077160 4.580773 11.845930 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175312 3.769195 2.560646 1.565626 0.000000 16 C 4.336269 3.964776 3.592622 2.567064 1.398178 17 C 4.834106 4.965834 4.735895 3.838490 2.399875 18 C 5.235231 5.726545 5.119212 4.367540 2.801926 19 C 5.061120 5.558018 4.437912 3.854396 2.415104 20 C 4.524974 4.648130 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498231 1.475729 2.421499 22 C 6.833609 5.524922 3.579627 2.567754 3.604819 23 C 8.826899 7.186668 5.644180 4.730535 5.829258 24 C 9.026535 7.612854 5.691738 4.790218 5.745883 25 C 10.389375 9.037848 7.010305 6.158537 7.019348 26 C 11.499010 10.007406 8.130673 7.293086 8.227590 27 C 12.764279 11.329793 9.365500 8.552040 9.422504 28 C 13.027498 11.768289 9.623061 8.834984 9.575099 29 C 12.065705 10.962962 8.703046 7.930818 8.565214 30 C 10.722706 9.592777 7.362322 6.557843 7.235483 31 C 14.400746 13.176117 10.995095 10.229278 10.928554 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369254 4.163678 34 H 4.479267 3.732660 3.827615 2.795287 2.180165 35 H 6.035848 6.692011 6.195917 5.450901 3.885735 36 H 5.947994 5.250822 2.899896 2.193614 2.666095 37 H 9.653508 7.905129 6.556429 5.676224 6.790747 38 H 11.473038 9.843390 8.175136 7.340165 8.366421 39 H 13.633155 12.115731 10.247185 9.440241 10.354448 40 H 12.455251 11.502716 9.154352 8.424728 8.937773 41 H 10.015807 9.048019 6.724755 5.945213 6.499983 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671887 4.971233 4.254829 2.987007 22 C 4.474718 5.641983 6.060796 5.459847 4.277187 23 C 6.408361 7.592676 8.189988 7.755533 6.643751 24 C 6.517561 7.594724 7.959688 7.358779 6.286143 25 C 7.820585 8.806837 9.050456 8.391012 7.397352 26 C 8.938048 9.958832 10.296399 9.707895 8.707704 27 C 10.162478 11.119387 11.365102 10.734030 9.790831 28 C 10.402673 11.258921 11.333000 10.608555 9.745576 29 C 9.466582 10.260260 10.219291 9.422577 8.599483 30 C 8.142527 8.994674 9.022579 8.242524 7.350125 31 C 11.761750 12.569323 12.581603 11.838761 11.028553 32 H 4.991601 5.228975 5.482444 5.380884 5.081683 33 H 4.291654 5.436350 6.344411 6.226952 5.233994 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855712 4.843335 3.890896 2.681398 37 H 7.263542 8.452236 9.128730 8.766444 7.671523 38 H 8.980435 10.069279 10.546030 10.045938 9.003863 39 H 11.042392 12.022486 12.328930 11.741161 10.787882 40 H 9.885434 10.581976 10.399954 9.539199 8.805974 41 H 7.480667 8.266155 8.179976 7.324989 6.469246 42 H 4.063395 5.019998 5.105654 4.178575 2.922635 43 H 4.456360 5.692586 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025744 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216392 4.264839 2.794077 29 C 6.470039 5.545690 4.968258 3.756249 2.421082 30 C 5.104429 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620882 5.694553 4.223811 32 H 6.596849 7.812233 9.863206 10.017689 11.360723 33 H 4.654355 5.288863 6.638598 7.237690 8.683239 34 H 3.870426 4.582638 6.218839 6.559048 7.926901 35 H 6.000511 7.045094 9.117845 8.853710 9.880123 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941249 38 H 6.210318 4.846665 2.714176 2.746280 2.166531 39 H 8.159178 6.876608 5.058826 4.653252 3.404733 40 H 6.950263 6.187128 5.913884 4.624603 3.405423 41 H 4.471478 3.770235 4.065596 2.666618 2.148207 42 H 2.699242 3.903703 6.116555 5.923468 7.116793 43 H 2.778301 3.507891 5.245299 5.415561 6.729260 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502051 13.750765 13.965155 12.959515 11.631000 33 H 9.539235 10.890037 11.444716 10.749476 9.379869 34 H 8.928885 10.209122 10.590507 9.768204 8.424149 35 H 11.120461 12.141317 12.055461 10.926488 9.786676 36 H 6.254572 7.324995 7.311833 6.218237 4.919959 37 H 2.887105 4.220480 5.268557 5.306242 4.316679 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323003 9.471834 9.578285 8.555810 7.269458 43 H 7.741923 8.990994 9.345490 8.531628 7.206626 31 32 33 34 35 31 C 0.000000 32 H 15.324311 0.000000 33 H 12.863404 4.163150 0.000000 34 H 11.976611 5.207888 3.833233 0.000000 35 H 13.259126 6.136639 7.331228 4.263732 0.000000 36 H 8.628510 6.780576 5.431961 4.510083 5.818981 37 H 6.600414 10.705366 7.251573 6.964302 10.039977 38 H 4.577450 12.506209 9.271498 8.840947 11.399292 39 H 2.671262 14.638924 11.610181 11.020535 13.105551 40 H 2.674189 13.298589 11.376388 10.287850 11.048684 41 H 4.595639 10.878337 8.946763 7.876844 8.932141 42 H 10.900768 4.582654 3.831870 4.532572 6.144572 43 H 10.719471 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611538 2.214940 0.000000 39 H 8.327162 4.663532 2.452276 0.000000 40 H 6.540508 6.331600 4.959713 4.304058 0.000000 41 H 4.107974 4.799474 4.300900 4.958593 2.480097 42 H 2.674046 7.092489 8.497870 10.406830 8.890719 43 H 3.320305 6.076500 7.705947 9.815271 9.060299 41 42 43 41 H 0.000000 42 H 6.525470 0.000000 43 H 6.688692 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941233379 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000011 -0.000006 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2725 1720. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 4 cycles NFock= 4 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 0.000000835 0.000000109 0.000000266 2 9 -0.000001191 -0.000001353 0.000000589 3 9 -0.000001222 0.000000013 -0.000000466 4 8 0.000000077 -0.000000036 0.000000049 5 1 0.000000101 -0.000000325 0.000000286 6 7 -0.000000724 0.000000306 -0.000000511 7 7 -0.000001213 0.000000329 -0.000000697 8 7 -0.000000621 0.000000369 -0.000000527 9 7 0.000000370 0.000000103 0.000000078 10 7 0.000001598 0.000000323 0.000000330 11 6 -0.000001203 0.000000244 -0.000000671 12 6 -0.000000503 0.000000367 -0.000000464 13 6 -0.000000463 0.000000453 -0.000000492 14 6 -0.000000319 0.000000020 -0.000000171 15 6 -0.000000763 -0.000000386 0.000000013 16 6 -0.000000785 -0.000000702 0.000000227 17 6 -0.000001187 -0.000001033 0.000000340 18 6 -0.000001614 -0.000001045 0.000000172 19 6 -0.000001617 -0.000000618 -0.000000077 20 6 -0.000001223 -0.000000349 -0.000000178 21 6 -0.000000177 0.000000075 -0.000000105 22 6 0.000000304 0.000000081 0.000000046 23 6 0.000001180 0.000000166 0.000000316 24 6 0.000000866 0.000000160 0.000000186 25 6 0.000001034 0.000000191 0.000000231 26 6 0.000001544 0.000000264 0.000000352 27 6 0.000001697 0.000000237 0.000000392 28 6 0.000001332 0.000000249 0.000000254 29 6 0.000000818 0.000000239 0.000000102 30 6 0.000000674 0.000000149 0.000000105 31 6 0.000001441 0.000000339 0.000000419 32 1 -0.000001565 0.000000217 -0.000000755 33 1 -0.000000040 0.000000401 -0.000000320 34 1 -0.000000470 -0.000000701 0.000000363 35 1 -0.000001915 -0.000001312 0.000000296 36 1 -0.000000462 0.000000099 -0.000000248 37 1 0.000001577 0.000000187 0.000000449 38 1 0.000001826 0.000000286 0.000000476 39 1 0.000002078 0.000000333 0.000000536 40 1 0.000000525 0.000000199 0.000000062 41 1 0.000000270 0.000000128 0.000000013 42 1 -0.000000738 0.000000536 -0.000000690 43 1 -0.000000131 0.000000688 -0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000016 Search for a local minimum. Step number 57 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 57 Trust test= 0.00D+00 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00270 0.00442 0.00463 0.00654 Eigenvalues --- 0.01161 0.01505 0.01540 0.01695 0.01798 Eigenvalues --- 0.01830 0.01846 0.01914 0.02039 0.02073 Eigenvalues --- 0.02075 0.02103 0.02138 0.02143 0.02178 Eigenvalues --- 0.02180 0.02194 0.02211 0.02217 0.02262 Eigenvalues --- 0.02313 0.02399 0.02485 0.02487 0.02528 Eigenvalues --- 0.02591 0.03410 0.04444 0.04752 0.05036 Eigenvalues --- 0.05534 0.06279 0.06565 0.07090 0.07316 Eigenvalues --- 0.07752 0.08374 0.09369 0.12090 0.12743 Eigenvalues --- 0.15252 0.15731 0.15833 0.15937 0.15945 Eigenvalues --- 0.15990 0.16004 0.16006 0.16040 0.16170 Eigenvalues --- 0.16261 0.16485 0.18874 0.21000 0.22028 Eigenvalues --- 0.22551 0.22954 0.22994 0.23607 0.23708 Eigenvalues --- 0.23895 0.24256 0.24613 0.24814 0.24965 Eigenvalues --- 0.25056 0.25205 0.25640 0.25880 0.26384 Eigenvalues --- 0.27448 0.28961 0.32126 0.33460 0.34341 Eigenvalues --- 0.34404 0.34831 0.34962 0.35236 0.35328 Eigenvalues --- 0.35368 0.35396 0.35447 0.35560 0.35774 Eigenvalues --- 0.35839 0.35987 0.36366 0.37146 0.40211 Eigenvalues --- 0.40670 0.40854 0.41287 0.41945 0.42485 Eigenvalues --- 0.43322 0.44349 0.44802 0.45562 0.45813 Eigenvalues --- 0.46430 0.46625 0.46767 0.47306 0.48843 Eigenvalues --- 0.49393 0.50998 0.51669 0.52306 0.52448 Eigenvalues --- 0.53533 0.54439 0.55093 0.56775 0.57209 Eigenvalues --- 0.60079 0.66637 1.27062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.85457401D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.62681569D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53168 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 -0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 -0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 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0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 -0.00000 -0.00000 -3.07159 D38 1.16781 0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04701 D40 -3.12787 0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08429 -0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 -0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 0.00000 0.00000 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0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.382273D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196435 5.350188 7.723157 2 9 0 -0.349430 7.412050 1.489259 3 9 0 2.971406 10.154756 4.811137 4 8 0 2.745304 5.923763 5.047992 5 1 0 1.798615 5.737173 4.995724 6 7 0 5.143335 6.097599 1.608036 7 7 0 4.904029 8.155709 2.515015 8 7 0 4.750548 7.200100 3.456651 9 7 0 1.891736 7.720059 8.748353 10 7 0 -0.117096 9.163165 15.934891 11 6 0 5.137813 7.444161 1.428362 12 6 0 4.891385 5.983086 2.897815 13 6 0 4.430253 7.545449 4.817264 14 6 0 2.935058 7.315248 5.140263 15 6 0 2.024676 8.095443 4.133443 16 6 0 1.202129 7.392425 3.247958 17 6 0 0.435221 8.101058 2.335388 18 6 0 0.406707 9.497961 2.326261 19 6 0 1.253131 10.175425 3.178917 20 6 0 2.059726 9.487346 4.041066 21 6 0 2.584422 7.837527 6.475200 22 6 0 2.216598 7.116236 7.597410 23 6 0 1.753628 5.498229 9.345096 24 6 0 1.639252 6.840777 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062261 6.429264 12.132883 27 6 0 0.706650 6.900057 13.386424 28 6 0 0.548781 8.276648 13.592384 29 6 0 0.751064 9.173223 12.534587 30 6 0 1.105969 8.692030 11.285525 31 6 0 0.181535 8.766088 14.884560 32 1 0 5.317198 7.915492 0.471510 33 1 0 4.802878 5.067294 3.464011 34 1 0 1.185816 6.309779 3.205628 35 1 0 -0.324344 9.998870 1.692539 36 1 0 2.602150 8.914919 6.603878 37 1 0 1.589007 4.616061 9.948802 38 1 0 1.185129 5.360345 11.995483 39 1 0 0.551948 6.208744 14.207486 40 1 0 0.628549 10.238483 12.697435 41 1 0 1.264149 9.377131 10.460256 42 1 0 4.686267 8.593306 4.959629 43 1 0 5.020462 6.926668 5.497968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042314 0.000000 3 F 5.671359 5.439233 0.000000 4 O 2.790476 4.945398 4.243645 0.000000 5 H 2.783327 4.440114 4.574337 0.966317 0.000000 6 N 6.829169 5.649102 5.606929 4.196912 4.774253 7 N 6.505902 5.404076 3.606022 4.007200 4.652616 8 N 5.305539 5.470404 3.705398 2.860490 3.636318 9 N 2.600030 7.603430 4.753431 4.200944 4.245319 10 N 9.344719 14.553235 11.587061 11.713736 11.622079 11 C 7.256781 5.487675 4.846010 4.597546 5.175918 12 C 5.563025 5.611784 4.974932 3.038494 3.745254 13 C 4.272391 5.825700 2.989441 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522386 3.618717 2.365658 2.464122 2.521125 16 C 5.018644 2.345366 3.633778 2.788992 2.479988 17 C 6.300572 1.344003 4.096247 4.175561 3.811060 18 C 7.038014 2.371358 3.630932 5.064755 4.817361 19 C 6.694987 3.613778 2.370029 4.878181 4.826637 20 C 5.540087 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800701 2.878961 2.392759 2.686602 22 C 1.770634 6.631856 4.191140 2.863748 2.974104 23 C 1.687803 8.354623 6.612338 4.430530 4.356162 24 C 2.559170 8.494020 6.076748 4.895022 4.861298 25 C 3.990339 9.714187 7.079217 6.353916 6.296959 26 C 4.679363 10.781719 8.433985 7.299578 7.208345 27 C 6.057569 11.954915 9.447632 8.639370 8.540992 28 C 6.762156 12.167166 9.300898 9.130575 9.050612 29 C 6.313045 11.238865 8.095987 8.401492 8.350943 30 C 5.004747 9.986159 6.894717 7.018371 6.983734 31 C 8.186201 13.474028 10.544460 10.555084 10.467968 32 H 8.300984 5.779269 5.417509 5.614785 6.131396 33 H 5.001390 5.995315 5.572370 2.734254 3.438093 34 H 4.727603 2.553019 4.533193 2.444446 1.976827 35 H 8.020781 2.594916 4.540035 6.106414 5.794829 36 H 3.758284 6.093420 2.210762 3.374653 3.651013 37 H 2.421034 9.118057 7.680090 5.202408 5.082697 38 H 4.390399 10.814116 8.819977 7.142773 7.036688 39 H 6.744478 12.806784 10.474549 9.422757 9.307691 40 H 7.148226 11.600361 8.227374 9.033904 8.997066 41 H 4.957533 9.324375 5.952476 6.588791 6.587569 42 H 4.934994 6.228731 2.323989 3.301758 4.061691 43 H 3.925798 6.718712 3.884703 2.526785 3.470944 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011829 6.936729 6.036992 0.000000 10 N 15.566906 14.363834 13.537136 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012203 15.524446 12 C 1.319137 2.206125 1.346571 6.800277 14.323516 13 C 3.592200 2.428422 1.439835 4.682736 12.120107 14 C 4.340021 3.387500 2.478672 3.777659 11.369011 15 C 4.482754 3.303576 2.947891 4.632061 12.041652 16 C 4.460832 3.850179 3.559749 5.553130 12.877660 17 C 5.168096 4.472751 4.548735 6.587315 13.652091 18 C 5.874857 4.697145 5.042509 6.827116 13.622822 19 C 5.850642 4.224816 4.600175 6.120070 12.869229 20 C 5.188319 3.491726 3.579603 5.030912 12.095731 21 C 5.767553 4.600531 3.769622 2.379251 9.926795 22 C 6.743590 5.842391 4.855288 1.339705 8.896608 23 C 8.468261 7.977295 6.822879 2.304714 7.768961 24 C 8.874412 8.025366 7.009403 1.339942 6.856458 25 C 10.296603 9.332821 8.372380 2.436479 5.385724 26 C 11.293253 10.499675 9.459104 3.716076 4.829116 27 C 12.611841 11.721016 10.725835 4.856803 3.506407 28 C 13.018555 11.903399 11.024830 5.057465 2.591648 29 C 12.171319 10.893772 10.114247 4.212883 3.509397 30 C 10.802092 9.572604 8.763566 2.828321 4.830575 31 C 14.422426 13.254440 12.406664 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437894 33 H 2.149903 3.232512 2.133460 6.590613 14.018029 34 H 4.273088 4.208268 3.682797 5.762726 13.110053 35 H 6.717333 5.604426 6.058030 7.738766 14.268354 36 H 6.273225 4.753299 4.178667 2.555612 9.722331 37 H 9.186761 8.875792 7.669461 3.341785 7.708449 38 H 11.140466 10.560471 9.434435 4.075708 5.628158 39 H 13.410419 12.627160 11.584105 5.820759 3.487140 40 H 12.669056 11.238298 10.564787 4.851118 3.491907 41 H 10.206136 8.824254 8.120648 2.463811 5.650243 42 H 4.203646 2.493000 2.050390 4.788151 11.993890 43 H 3.979198 3.228328 2.077160 4.580764 11.845918 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260436 1.546910 0.000000 15 C 4.175314 3.769197 2.560645 1.565626 0.000000 16 C 4.336267 3.964776 3.592621 2.567064 1.398178 17 C 4.834106 4.965836 4.735893 3.838490 2.399874 18 C 5.235234 5.726548 5.119211 4.367540 2.801926 19 C 5.061126 5.558022 4.437911 3.854396 2.415104 20 C 4.524980 4.648134 3.161146 2.586977 1.395405 21 C 5.669666 4.643136 2.498230 1.475729 2.421501 22 C 6.833607 5.524917 3.579623 2.567754 3.604823 23 C 8.826892 7.186657 5.644173 4.730534 5.829264 24 C 9.026530 7.612845 5.691732 4.790217 5.745889 25 C 10.389372 9.037838 7.010299 6.158537 7.019355 26 C 11.498996 10.007384 8.130653 7.293083 8.227602 27 C 12.764267 11.329774 9.365483 8.552038 9.422516 28 C 13.027497 11.768281 9.623056 8.834984 9.575107 29 C 12.065714 10.962965 8.703054 7.930821 8.565216 30 C 10.722715 9.592780 7.362331 6.557846 7.235484 31 C 14.400745 13.176109 10.995091 10.229279 10.928562 32 H 1.081618 3.130889 4.450751 5.275618 4.927762 33 H 3.147307 1.080318 2.848051 3.369254 4.163679 34 H 4.479261 3.732656 3.827613 2.795287 2.180165 35 H 6.035850 6.692013 6.195916 5.450901 3.885736 36 H 5.947998 5.250823 2.899896 2.193614 2.666096 37 H 9.653501 7.905117 6.556423 5.676223 6.790752 38 H 11.473013 9.843358 8.175104 7.340159 8.366437 39 H 13.633137 12.115705 10.247161 9.440238 10.354463 40 H 12.455268 11.502727 9.154369 8.424733 8.937771 41 H 10.015825 9.048033 6.724777 5.945218 6.499977 42 H 3.740893 3.332626 1.088033 2.175499 2.830993 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538918 4.671890 4.971236 4.254831 2.987009 22 C 4.474724 5.641989 6.060803 5.459852 4.277190 23 C 6.408371 7.592688 8.190000 7.755541 6.643755 24 C 6.517570 7.594736 7.959701 7.358788 6.286149 25 C 7.820596 8.806852 9.050471 8.391024 7.397359 26 C 8.938072 9.958864 10.296431 9.707918 8.707715 27 C 10.162501 11.119419 11.365135 10.734053 9.790843 28 C 10.402685 11.258938 11.333019 10.608570 9.745585 29 C 9.466582 10.260260 10.219293 9.422581 8.599486 30 C 8.142525 8.994671 9.022578 8.242525 7.350127 31 C 11.761763 12.569341 12.581623 11.838777 11.028562 32 H 4.991599 5.228975 5.482447 5.380891 5.081690 33 H 4.291655 5.436353 6.344415 6.226956 5.233997 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142868 1.089472 2.174608 3.385413 36 H 3.942112 4.855713 4.843337 3.890898 2.681399 37 H 7.263552 8.452248 9.128741 8.766452 7.671528 38 H 8.980469 10.069324 10.546073 10.045967 9.003877 39 H 11.042422 12.022528 12.328973 11.741191 10.787897 40 H 9.885426 10.581964 10.399944 9.539196 8.805975 41 H 7.480652 8.266133 8.179957 7.324977 6.469242 42 H 4.063392 5.019994 5.105650 4.178571 2.922633 43 H 4.456360 5.692586 6.161007 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794579 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025741 4.730216 3.019366 2.507698 1.400912 27 C 7.222873 5.986599 4.403819 3.776457 2.420808 28 C 7.415589 6.329920 5.216390 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421081 30 C 5.104432 4.161589 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596851 7.812233 9.863200 10.017686 11.360721 33 H 4.654352 5.288856 6.638583 7.237678 8.683226 34 H 3.870428 4.582644 6.218849 6.559057 7.926912 35 H 6.000514 7.045102 9.117860 8.853725 9.880143 36 H 1.085194 2.090697 4.461842 3.871138 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941247 38 H 6.210312 4.846662 2.714177 2.746279 2.166531 39 H 8.159175 6.876606 5.058825 4.653252 3.404733 40 H 6.950269 6.187130 5.913881 4.624603 3.405423 41 H 4.471485 3.770238 4.065594 2.666618 2.148207 42 H 2.699242 3.903702 6.116550 5.923463 7.116789 43 H 2.778298 3.507884 5.245287 5.415549 6.729248 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502039 13.750756 13.965155 12.959525 11.631010 33 H 9.539210 10.890014 11.444703 10.749474 9.379869 34 H 8.928909 10.209145 10.590518 9.768203 8.424146 35 H 11.120501 12.141357 12.055484 10.926491 9.786675 36 H 6.254569 7.324993 7.311834 6.218243 4.919965 37 H 2.887104 4.220478 5.268553 5.306237 4.316674 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409747 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322984 9.471817 9.578283 8.555823 7.269473 43 H 7.741891 8.990964 9.345478 8.531634 7.206635 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863391 4.163150 0.000000 34 H 11.976622 5.207882 3.833232 0.000000 35 H 13.259151 6.136642 7.331231 4.263732 0.000000 36 H 8.628512 6.780581 5.431960 4.510084 5.818983 37 H 6.600409 10.705359 7.251558 6.964312 10.039991 38 H 4.577451 12.506187 9.271461 8.840982 11.399345 39 H 2.671262 14.638908 11.610150 11.020566 13.105604 40 H 2.674189 13.298607 11.376394 10.287840 11.048672 41 H 4.595639 10.878357 8.946773 7.876827 8.932118 42 H 10.900767 4.582654 3.831871 4.532568 6.144568 43 H 10.719459 5.131384 2.764344 4.509976 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611531 2.214944 0.000000 39 H 8.327158 4.663531 2.452277 0.000000 40 H 6.540516 6.331595 4.959713 4.304059 0.000000 41 H 4.107984 4.799469 4.300900 4.958593 2.480097 42 H 2.674048 7.092485 8.497837 10.406805 8.890743 43 H 3.320304 6.076489 7.705897 9.815231 9.060317 41 42 43 41 H 0.000000 42 H 6.525501 0.000000 43 H 6.688719 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169517 0.0584899 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4938848708 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2141 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2518 1379. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000874 0.000000141 0.000000262 2 9 -0.000001184 -0.000001351 0.000000571 3 9 -0.000001254 -0.000000030 -0.000000490 4 8 0.000000127 0.000000040 0.000000043 5 1 0.000000054 -0.000000320 0.000000303 6 7 -0.000000783 0.000000316 -0.000000601 7 7 -0.000001120 0.000000267 -0.000000676 8 7 -0.000000718 0.000000399 -0.000000590 9 7 0.000000414 0.000000140 -0.000000018 10 7 0.000001608 0.000000323 0.000000324 11 6 -0.000001233 0.000000296 -0.000000682 12 6 -0.000000380 0.000000415 -0.000000333 13 6 -0.000000520 0.000000377 -0.000000498 14 6 -0.000000326 0.000000046 -0.000000165 15 6 -0.000000736 -0.000000426 0.000000043 16 6 -0.000000782 -0.000000658 0.000000218 17 6 -0.000001181 -0.000000945 0.000000358 18 6 -0.000001560 -0.000001023 0.000000209 19 6 -0.000001683 -0.000000803 -0.000000130 20 6 -0.000001197 -0.000000270 -0.000000154 21 6 -0.000000173 0.000000087 -0.000000250 22 6 0.000000246 0.000000066 0.000000102 23 6 0.000001173 0.000000146 0.000000275 24 6 0.000000849 0.000000123 0.000000317 25 6 0.000001025 0.000000239 0.000000213 26 6 0.000001533 0.000000269 0.000000362 27 6 0.000001655 0.000000365 0.000000437 28 6 0.000001340 0.000000227 0.000000262 29 6 0.000000813 0.000000188 0.000000212 30 6 0.000000691 0.000000115 0.000000086 31 6 0.000001447 0.000000309 0.000000352 32 1 -0.000001562 0.000000214 -0.000000774 33 1 -0.000000045 0.000000380 -0.000000311 34 1 -0.000000484 -0.000000710 0.000000371 35 1 -0.000001914 -0.000001331 0.000000322 36 1 -0.000000466 0.000000114 -0.000000234 37 1 0.000001567 0.000000141 0.000000469 38 1 0.000001808 0.000000255 0.000000469 39 1 0.000002066 0.000000336 0.000000521 40 1 0.000000544 0.000000189 0.000000062 41 1 0.000000295 0.000000138 -0.000000002 42 1 -0.000000730 0.000000532 -0.000000688 43 1 -0.000000098 0.000000672 -0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000724 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 58 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 58 DE= 1.36D-11 DEPred=-4.38D-12 R=-3.11D+00 Trust test=-3.11D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00276 0.00425 0.00472 0.00652 Eigenvalues --- 0.01164 0.01512 0.01544 0.01697 0.01799 Eigenvalues --- 0.01827 0.01837 0.01892 0.02039 0.02073 Eigenvalues --- 0.02075 0.02108 0.02138 0.02143 0.02179 Eigenvalues --- 0.02180 0.02195 0.02211 0.02217 0.02270 Eigenvalues --- 0.02321 0.02400 0.02485 0.02489 0.02530 Eigenvalues --- 0.02576 0.03420 0.04450 0.04764 0.05039 Eigenvalues --- 0.05533 0.06275 0.06563 0.07115 0.07321 Eigenvalues --- 0.07760 0.08374 0.09363 0.12117 0.12732 Eigenvalues --- 0.15243 0.15724 0.15826 0.15937 0.15947 Eigenvalues --- 0.15992 0.16004 0.16006 0.16041 0.16170 Eigenvalues --- 0.16248 0.16474 0.18892 0.20935 0.22030 Eigenvalues --- 0.22553 0.22957 0.22993 0.23588 0.23698 Eigenvalues --- 0.23890 0.24258 0.24615 0.24808 0.24950 Eigenvalues --- 0.25048 0.25213 0.25656 0.25879 0.26395 Eigenvalues --- 0.27482 0.28969 0.32169 0.33488 0.34340 Eigenvalues --- 0.34365 0.34824 0.34963 0.35236 0.35327 Eigenvalues --- 0.35367 0.35395 0.35447 0.35562 0.35769 Eigenvalues --- 0.35834 0.35990 0.36325 0.37075 0.40186 Eigenvalues --- 0.40601 0.40862 0.41293 0.41955 0.42488 Eigenvalues --- 0.43346 0.44376 0.44823 0.45572 0.45809 Eigenvalues --- 0.46416 0.46624 0.46763 0.47351 0.48862 Eigenvalues --- 0.49411 0.51034 0.51654 0.52309 0.52415 Eigenvalues --- 0.53527 0.54460 0.55104 0.56788 0.57280 Eigenvalues --- 0.60075 0.66706 1.27071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.09045628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.33747690D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 -0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53168 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 -0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 -0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 -0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 -0.00000 0.00000 0.00000 0.00000 1.94746 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00001 0.00001 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86981 D6 -0.77012 0.00000 0.00000 0.00000 0.00000 -0.77011 D7 1.29464 -0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 -0.00000 0.00000 0.00000 0.00000 0.00259 D9 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D10 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D11 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10614 0.00000 0.00000 0.00000 0.00000 -3.10613 D14 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D15 -3.13328 -0.00000 0.00000 -0.00000 -0.00000 -3.13328 D16 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D17 -3.13540 -0.00000 0.00000 -0.00000 -0.00000 -3.13540 D18 3.10391 -0.00000 0.00000 -0.00000 -0.00000 3.10391 D19 -0.03817 0.00000 0.00000 -0.00000 -0.00000 -0.03817 D20 1.78261 -0.00000 0.00000 0.00000 0.00000 1.78261 D21 -0.33255 -0.00000 0.00000 0.00000 0.00000 -0.33255 D22 -2.41130 0.00000 0.00000 0.00000 0.00000 -2.41130 D23 -1.31030 -0.00000 0.00000 0.00000 0.00000 -1.31030 D24 2.85773 -0.00000 0.00000 0.00000 0.00000 2.85773 D25 0.77898 0.00000 0.00000 0.00000 0.00000 0.77898 D26 0.00948 -0.00000 0.00000 -0.00000 -0.00000 0.00948 D27 -3.08130 -0.00000 0.00000 -0.00000 -0.00000 -3.08130 D28 -0.00991 0.00000 0.00000 0.00000 0.00000 -0.00991 D29 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D30 1.14578 0.00000 0.00000 0.00000 0.00000 1.14578 D31 -0.96697 0.00000 0.00000 0.00000 0.00000 -0.96697 D32 -3.01076 0.00000 0.00000 0.00001 0.00001 -3.01076 D33 -3.04746 -0.00000 0.00000 0.00000 0.00000 -3.04746 D34 1.12297 0.00000 0.00000 0.00000 0.00000 1.12297 D35 -0.92082 0.00000 0.00000 0.00001 0.00001 -0.92081 D36 -0.95883 -0.00000 0.00000 0.00000 0.00000 -0.95883 D37 -3.07159 0.00000 0.00000 0.00000 0.00000 -3.07158 D38 1.16781 0.00000 0.00000 0.00001 0.00001 1.16782 D39 -0.04701 -0.00000 0.00000 0.00000 0.00000 -0.04701 D40 -3.12787 -0.00000 0.00000 0.00000 0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 0.00000 0.00000 1.99656 D42 -1.08430 -0.00000 0.00000 0.00000 0.00000 -1.08429 D43 -2.17980 0.00000 0.00000 0.00000 0.00000 -2.17980 D44 1.02252 -0.00000 0.00000 0.00000 0.00000 1.02253 D45 0.09483 -0.00000 0.00000 -0.00001 -0.00001 0.09482 D46 -3.03372 -0.00000 0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96087 -0.00000 0.00000 -0.00001 -0.00001 -1.96088 D48 1.19377 -0.00000 0.00000 -0.00001 -0.00001 1.19376 D49 2.22411 -0.00000 0.00000 -0.00001 -0.00001 2.22410 D50 -0.90444 -0.00000 0.00000 -0.00001 -0.00001 -0.90444 D51 -3.10619 -0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 -0.00000 0.00000 -0.00000 -0.00000 -0.03186 D53 -0.02331 0.00000 0.00000 0.00000 0.00000 -0.02331 D54 3.05102 0.00000 0.00000 0.00000 0.00000 3.05102 D55 0.06023 0.00000 0.00000 0.00000 0.00000 0.06023 D56 -3.12382 0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 0.00000 0.00000 0.00000 0.00000 -3.02156 D58 0.07757 0.00000 0.00000 0.00000 0.00000 0.07757 D59 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 0.00000 0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09826 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 -0.00000 0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00001 0.00001 0.08473 D72 -3.11445 -0.00000 0.00000 0.00001 0.00001 -3.11445 D73 -3.06971 -0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01429 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 0.00000 0.00000 -0.00001 -0.00001 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00001 -0.00001 0.00313 D79 -3.08218 -0.00000 0.00000 -0.00008 -0.00008 -3.08225 D80 0.05959 -0.00000 0.00000 -0.00008 -0.00008 0.05952 D81 0.07059 -0.00000 0.00000 -0.00008 -0.00008 0.07051 D82 -3.07083 -0.00000 0.00000 -0.00008 -0.00008 -3.07091 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 0.00000 -0.00001 -0.00001 0.00801 D85 0.00257 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00001 -0.00001 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13915 D88 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 0.00000 0.00000 0.00001 0.00001 3.13549 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.105886D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196464 5.350185 7.723164 2 9 0 -0.349448 7.412010 1.489291 3 9 0 2.971394 10.154753 4.811131 4 8 0 2.745334 5.923759 5.047997 5 1 0 1.798646 5.737158 4.995733 6 7 0 5.143335 6.097630 1.608018 7 7 0 4.904018 8.155735 2.515006 8 7 0 4.750552 7.200120 3.456639 9 7 0 1.891747 7.720056 8.748354 10 7 0 -0.117115 9.163178 15.934878 11 6 0 5.137800 7.444192 1.428349 12 6 0 4.891397 5.983110 2.897799 13 6 0 4.430264 7.545462 4.817256 14 6 0 2.935074 7.315245 5.140265 15 6 0 2.024676 8.095429 4.133451 16 6 0 1.202127 7.392402 3.247975 17 6 0 0.435205 8.101026 2.335411 18 6 0 0.406678 9.497929 2.326281 19 6 0 1.253104 10.175403 3.178927 20 6 0 2.059713 9.487333 4.041070 21 6 0 2.584439 7.837523 6.475203 22 6 0 2.216617 7.116232 7.597413 23 6 0 1.753647 5.498226 9.345100 24 6 0 1.639261 6.840774 9.727414 25 6 0 1.264653 7.316666 11.067936 26 6 0 1.062169 6.429260 12.132861 27 6 0 0.706552 6.900057 13.386399 28 6 0 0.548771 8.276655 13.592377 29 6 0 0.751146 9.173233 12.534600 30 6 0 1.106055 8.692037 11.285541 31 6 0 0.181520 8.766099 14.884550 32 1 0 5.317173 7.915528 0.471497 33 1 0 4.802903 5.067315 3.463991 34 1 0 1.185823 6.309756 3.205648 35 1 0 -0.324384 9.998830 1.692566 36 1 0 2.602160 8.914916 6.603879 37 1 0 1.589035 4.616057 9.948808 38 1 0 1.184962 5.360334 11.995446 39 1 0 0.551777 6.208741 14.207445 40 1 0 0.628698 10.238500 12.697462 41 1 0 1.264305 9.377141 10.460288 42 1 0 4.686269 8.593321 4.959623 43 1 0 5.020485 6.926685 5.497954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042299 0.000000 3 F 5.671361 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783323 4.440110 4.574337 0.966317 0.000000 6 N 6.829183 5.649103 5.606916 4.196916 4.774254 7 N 6.505911 5.404085 3.606009 4.007204 4.652618 8 N 5.305550 5.470408 3.705389 2.860493 3.636319 9 N 2.600030 7.603410 4.753432 4.200944 4.245317 10 N 9.344721 14.553198 11.587056 11.713737 11.622076 11 C 7.256792 5.487681 4.845995 4.597550 5.175919 12 C 5.563040 5.611783 4.974923 3.038497 3.745254 13 C 4.272400 5.825703 2.989438 2.349926 3.198004 14 C 3.328419 4.911931 2.858751 1.407391 1.950055 15 C 4.522380 3.618717 2.365658 2.464122 2.521124 16 C 5.018633 2.345366 3.633778 2.788993 2.479985 17 C 6.300559 1.344003 4.096247 4.175562 3.811058 18 C 7.038002 2.371358 3.630932 5.064755 4.817359 19 C 6.694979 3.613777 2.370029 4.878181 4.826636 20 C 5.540082 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800696 2.878962 2.392759 2.686603 22 C 1.770633 6.631842 4.191141 2.863748 2.974102 23 C 1.687803 8.354599 6.612339 4.430532 4.356157 24 C 2.559170 8.493995 6.076749 4.895023 4.861294 25 C 3.990340 9.714157 7.079217 6.353917 6.296955 26 C 4.679364 10.781653 8.433989 7.299580 7.208328 27 C 6.057571 11.954850 9.447634 8.639371 8.540977 28 C 6.762158 12.167132 9.300894 9.130576 9.050609 29 C 6.313047 11.238865 8.095978 8.401493 8.350951 30 C 5.004748 9.986165 6.894709 7.018373 6.983744 31 C 8.186203 13.473992 10.544455 10.555085 10.467965 32 H 8.300993 5.779276 5.417493 5.614789 6.131398 33 H 5.001409 5.995311 5.572364 2.734257 3.438092 34 H 4.727592 2.553018 4.533193 2.444447 1.976822 35 H 8.020767 2.594916 4.540035 6.106414 5.794827 36 H 3.758284 6.093417 2.210764 3.374654 3.651015 37 H 2.421033 9.118031 7.680091 5.202408 5.082691 38 H 4.390402 10.814023 8.819988 7.142776 7.036660 39 H 6.744480 12.806698 10.474554 9.422759 9.307669 40 H 7.148227 11.600384 8.227360 9.033905 8.997082 41 H 4.957534 9.324416 5.952463 6.588792 6.587591 42 H 4.935000 6.228736 2.323987 3.301757 4.061691 43 H 3.925813 6.718713 3.884704 2.526783 3.470942 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011834 6.936730 6.036998 0.000000 10 N 15.566915 14.363833 13.537143 7.600280 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524447 12 C 1.319137 2.206125 1.346571 6.800285 14.323529 13 C 3.592200 2.428422 1.439835 4.682743 12.120115 14 C 4.340021 3.387500 2.478671 3.777659 11.369010 15 C 4.482750 3.303576 2.947889 4.632052 12.041638 16 C 4.460832 3.850185 3.559752 5.553116 12.877638 17 C 5.168093 4.472755 4.548737 6.587298 13.652060 18 C 5.874850 4.697145 5.042507 6.827100 13.622788 19 C 5.850631 4.224811 4.600171 6.120058 12.869203 20 C 5.188310 3.491719 3.579597 5.030905 12.095715 21 C 5.767553 4.600529 3.769623 2.379251 9.926793 22 C 6.743596 5.842393 4.855293 1.339705 8.896607 23 C 8.468277 7.977304 6.822892 2.304714 7.768964 24 C 8.874424 8.025372 7.009414 1.339942 6.856459 25 C 10.296614 9.332825 8.372390 2.436479 5.385724 26 C 11.293282 10.499698 9.459134 3.716079 4.829116 27 C 12.611868 11.721034 10.725862 4.856805 3.506407 28 C 13.018565 11.903401 11.024839 5.057464 2.591648 29 C 12.171313 10.893756 10.114237 4.212880 3.509397 30 C 10.802085 9.572588 8.763554 2.828318 4.830575 31 C 14.422436 13.254440 12.406671 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437892 33 H 2.149903 3.232512 2.133461 6.590626 14.018049 34 H 4.273093 4.208278 3.682804 5.762713 13.110033 35 H 6.717326 5.604427 6.058029 7.738747 14.268313 36 H 6.273221 4.753293 4.178664 2.555611 9.722327 37 H 9.186778 8.875801 7.669474 3.341785 7.708456 38 H 11.140511 10.560511 9.434483 4.075713 5.628157 39 H 13.410455 12.627189 11.584143 5.820761 3.487140 40 H 12.669038 11.238269 10.564764 4.851114 3.491908 41 H 10.206114 8.824220 8.120618 2.463805 5.650243 42 H 4.203646 2.493000 2.050390 4.788155 11.993893 43 H 3.979199 3.228328 2.077160 4.580779 11.845937 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517520 0.000000 14 C 4.318212 3.260436 1.546909 0.000000 15 C 4.175312 3.769193 2.560646 1.565627 0.000000 16 C 4.336271 3.964775 3.592623 2.567064 1.398178 17 C 4.834107 4.965833 4.735895 3.838490 2.399874 18 C 5.235230 5.726543 5.119212 4.367540 2.801926 19 C 5.061116 5.558015 4.437911 3.854396 2.415104 20 C 4.524970 4.648127 3.161145 2.586977 1.395405 21 C 5.669665 4.643138 2.498231 1.475729 2.421498 22 C 6.833610 5.524925 3.579629 2.567754 3.604817 23 C 8.826903 7.186674 5.644185 4.730535 5.829255 24 C 9.026537 7.612859 5.691743 4.790218 5.745879 25 C 10.389378 9.037853 7.010309 6.158537 7.019344 26 C 11.499019 10.007418 8.130685 7.293088 8.227582 27 C 12.764287 11.329804 9.365511 8.552042 9.422496 28 C 13.027500 11.768294 9.623065 8.834984 9.575094 29 C 12.065701 10.962961 8.703042 7.930816 8.565212 30 C 10.722702 9.592775 7.362317 6.557841 7.235482 31 C 14.400747 13.176122 10.995099 10.229278 10.928548 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848052 3.369253 4.163676 34 H 4.479270 3.732660 3.827617 2.795288 2.180166 35 H 6.035847 6.692008 6.195917 5.450902 3.885735 36 H 5.947992 5.250821 2.899895 2.193614 2.666095 37 H 9.653512 7.905135 6.556433 5.676224 6.790743 38 H 11.473053 9.843409 8.175156 7.340168 8.366411 39 H 13.633167 12.115746 10.247201 9.440243 10.354438 40 H 12.455243 11.502710 9.154343 8.424726 8.937773 41 H 10.015797 9.048010 6.724742 5.945210 6.499986 42 H 3.740892 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769080 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538914 4.671886 4.971231 4.254828 2.987007 22 C 4.474714 5.641978 6.060791 5.459844 4.277185 23 C 6.408354 7.592668 8.189980 7.755528 6.643748 24 C 6.517553 7.594715 7.959680 7.358773 6.286140 25 C 7.820577 8.806827 9.050445 8.391005 7.397348 26 C 8.938032 9.958811 10.296379 9.707882 8.707696 27 C 10.162462 11.119366 11.365082 10.734016 9.790823 28 C 10.402664 11.258909 11.332988 10.608546 9.745570 29 C 9.466580 10.260259 10.219289 9.422575 8.599480 30 C 8.142527 8.994674 9.022579 8.242523 7.350124 31 C 11.761741 12.569311 12.581590 11.838752 11.028547 32 H 4.991603 5.228977 5.482443 5.380880 5.081680 33 H 4.291652 5.436348 6.344408 6.226949 5.233991 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843335 3.890896 2.681399 37 H 7.263535 8.452227 9.128722 8.766439 7.671520 38 H 8.980414 10.069251 10.546003 10.045921 9.003855 39 H 11.042372 12.022459 12.328904 11.741144 10.787873 40 H 9.885438 10.581982 10.399959 9.539201 8.805974 41 H 7.480676 8.266166 8.179987 7.324996 6.469248 42 H 4.063396 5.019999 5.105655 4.178574 2.922635 43 H 4.456361 5.692587 6.161008 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470987 0.000000 26 C 6.025745 4.730218 3.019367 2.507699 1.400912 27 C 7.222876 5.986601 4.403821 3.776458 2.420808 28 C 7.415588 6.329919 5.216393 4.264840 2.794078 29 C 6.470037 5.545690 4.968259 3.756249 2.421082 30 C 5.104427 4.161586 3.792772 2.477750 1.401482 31 C 8.795078 7.743775 6.620883 5.694553 4.223811 32 H 6.596848 7.812234 9.863209 10.017691 11.360725 33 H 4.654356 5.288867 6.638605 7.237697 8.683246 34 H 3.870424 4.582634 6.218832 6.559041 7.926894 35 H 6.000509 7.045089 9.117836 8.853700 9.880112 36 H 1.085194 2.090698 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941251 38 H 6.210321 4.846667 2.714176 2.746281 2.166532 39 H 8.159180 6.876609 5.058826 4.653253 3.404733 40 H 6.950260 6.187127 5.913885 4.624604 3.405423 41 H 4.471474 3.770234 4.065598 2.666618 2.148207 42 H 2.699241 3.903705 6.116559 5.923471 7.116796 43 H 2.778302 3.507896 5.245308 5.415570 6.729269 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502058 13.750771 13.965155 12.959509 11.630995 33 H 9.539249 10.890051 11.444723 10.749476 9.379869 34 H 8.928869 10.209106 10.590499 9.768203 8.424150 35 H 11.120437 12.141292 12.055447 10.926486 9.786677 36 H 6.254574 7.324996 7.311832 6.218234 4.919956 37 H 2.887105 4.220482 5.268559 5.306244 4.316681 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323016 9.471845 9.578288 8.555803 7.269451 43 H 7.741943 8.991012 9.345498 8.531625 7.206622 31 32 33 34 35 31 C 0.000000 32 H 15.324311 0.000000 33 H 12.863411 4.163150 0.000000 34 H 11.976602 5.207893 3.833232 0.000000 35 H 13.259111 6.136638 7.331225 4.263732 0.000000 36 H 8.628509 6.780574 5.431960 4.510082 5.818980 37 H 6.600416 10.705370 7.251581 6.964295 10.039967 38 H 4.577450 12.506222 9.271520 8.840925 11.399259 39 H 2.671262 14.638934 11.610199 11.020515 13.105519 40 H 2.674189 13.298579 11.376384 10.287854 11.048690 41 H 4.595639 10.878327 8.946756 7.876853 8.932155 42 H 10.900771 4.582654 3.831871 4.532573 6.144572 43 H 10.719479 5.131384 2.764345 4.509978 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611543 2.214938 0.000000 39 H 8.327164 4.663532 2.452275 0.000000 40 H 6.540503 6.331603 4.959713 4.304058 0.000000 41 H 4.107968 4.799477 4.300900 4.958592 2.480097 42 H 2.674044 7.092493 8.497892 10.406846 8.890706 43 H 3.320305 6.076508 7.705978 9.815296 9.060288 41 42 43 41 H 0.000000 42 H 6.525453 0.000000 43 H 6.688676 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169514 0.0584899 0.0554065 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4942542174 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000074 -0.000043 0.000025 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2679. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2709 2479. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2679. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1776 1275. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000816 0.000000133 0.000000271 2 9 -0.000001189 -0.000001355 0.000000567 3 9 -0.000001251 -0.000000022 -0.000000487 4 8 0.000000137 -0.000000039 0.000000005 5 1 0.000000063 -0.000000315 0.000000294 6 7 -0.000000746 0.000000292 -0.000000563 7 7 -0.000001216 0.000000276 -0.000000708 8 7 -0.000000604 0.000000346 -0.000000553 9 7 0.000000397 0.000000130 0.000000012 10 7 0.000001601 0.000000326 0.000000335 11 6 -0.000001189 0.000000307 -0.000000657 12 6 -0.000000480 0.000000416 -0.000000390 13 6 -0.000000511 0.000000435 -0.000000474 14 6 -0.000000367 0.000000138 -0.000000153 15 6 -0.000000718 -0.000000466 0.000000066 16 6 -0.000000796 -0.000000647 0.000000210 17 6 -0.000001179 -0.000000977 0.000000361 18 6 -0.000001574 -0.000001068 0.000000181 19 6 -0.000001646 -0.000000697 -0.000000075 20 6 -0.000001209 -0.000000299 -0.000000184 21 6 -0.000000173 0.000000018 -0.000000174 22 6 0.000000328 0.000000118 0.000000081 23 6 0.000001188 0.000000140 0.000000281 24 6 0.000000804 0.000000153 0.000000274 25 6 0.000001048 0.000000229 0.000000227 26 6 0.000001545 0.000000253 0.000000349 27 6 0.000001682 0.000000395 0.000000441 28 6 0.000001332 0.000000236 0.000000268 29 6 0.000000785 0.000000180 0.000000218 30 6 0.000000683 0.000000122 0.000000084 31 6 0.000001462 0.000000298 0.000000314 32 1 -0.000001559 0.000000211 -0.000000775 33 1 -0.000000048 0.000000386 -0.000000304 34 1 -0.000000481 -0.000000707 0.000000380 35 1 -0.000001926 -0.000001321 0.000000305 36 1 -0.000000470 0.000000104 -0.000000243 37 1 0.000001579 0.000000152 0.000000485 38 1 0.000001839 0.000000254 0.000000445 39 1 0.000002077 0.000000332 0.000000521 40 1 0.000000531 0.000000183 0.000000053 41 1 0.000000275 0.000000134 -0.000000014 42 1 -0.000000714 0.000000541 -0.000000697 43 1 -0.000000124 0.000000674 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000724 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 0.000000021 Search for a local minimum. Step number 59 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 59 DE= 2.50D-11 DEPred=-1.11D-11 R=-2.26D+00 Trust test=-2.26D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00278 0.00434 0.00465 0.00649 Eigenvalues --- 0.01165 0.01509 0.01540 0.01695 0.01798 Eigenvalues --- 0.01830 0.01853 0.01922 0.02041 0.02073 Eigenvalues --- 0.02075 0.02100 0.02138 0.02143 0.02178 Eigenvalues --- 0.02181 0.02194 0.02211 0.02217 0.02270 Eigenvalues --- 0.02315 0.02400 0.02481 0.02487 0.02528 Eigenvalues --- 0.02596 0.03419 0.04437 0.04751 0.05038 Eigenvalues --- 0.05534 0.06287 0.06564 0.07107 0.07307 Eigenvalues --- 0.07758 0.08372 0.09372 0.12048 0.12745 Eigenvalues --- 0.15249 0.15720 0.15835 0.15937 0.15948 Eigenvalues --- 0.15990 0.16004 0.16006 0.16036 0.16173 Eigenvalues --- 0.16255 0.16465 0.18899 0.21004 0.22028 Eigenvalues --- 0.22554 0.22943 0.22993 0.23608 0.23729 Eigenvalues --- 0.23895 0.24263 0.24622 0.24803 0.24958 Eigenvalues --- 0.25056 0.25204 0.25649 0.25881 0.26377 Eigenvalues --- 0.27458 0.28968 0.32173 0.33487 0.34333 Eigenvalues --- 0.34380 0.34835 0.34962 0.35238 0.35329 Eigenvalues --- 0.35369 0.35399 0.35448 0.35561 0.35767 Eigenvalues --- 0.35836 0.35989 0.36354 0.37126 0.40183 Eigenvalues --- 0.40577 0.40856 0.41295 0.41942 0.42486 Eigenvalues --- 0.43313 0.44332 0.44829 0.45573 0.45839 Eigenvalues --- 0.46440 0.46629 0.46779 0.47314 0.48855 Eigenvalues --- 0.49420 0.51054 0.51681 0.52310 0.52403 Eigenvalues --- 0.53513 0.54411 0.55156 0.56755 0.57146 Eigenvalues --- 0.60080 0.66673 1.27054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-6.02482830D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.58410849D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 -0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 -0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 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A45 2.01050 -0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 -0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00000 -0.00000 3.13408 D5 -2.86981 -0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77011 0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 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0.00000 0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00001 -0.00001 -3.01076 D33 -3.04746 -0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92081 -0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 -0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 -0.00000 -0.00000 -3.07159 D38 1.16782 0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04701 D40 -3.12787 0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08429 -0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 -0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 -0.00000 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0.00000 0.00000 0.00006 0.00006 0.07056 D82 -3.07091 0.00000 0.00000 0.00006 0.00006 -3.07085 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00256 D86 -3.13376 0.00000 0.00000 0.00001 0.00001 -3.13375 D87 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.530422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196444 5.350187 7.723159 2 9 0 -0.349436 7.412038 1.489269 3 9 0 2.971402 10.154755 4.811135 4 8 0 2.745313 5.923762 5.047993 5 1 0 1.798625 5.737168 4.995727 6 7 0 5.143336 6.097608 1.608031 7 7 0 4.904026 8.155716 2.515012 8 7 0 4.750549 7.200106 3.456647 9 7 0 1.891740 7.720058 8.748353 10 7 0 -0.117101 9.163169 15.934887 11 6 0 5.137810 7.444169 1.428358 12 6 0 4.891390 5.983093 2.897811 13 6 0 4.430257 7.545453 4.817262 14 6 0 2.935063 7.315247 5.140264 15 6 0 2.024676 8.095439 4.133445 16 6 0 1.202128 7.392418 3.247964 17 6 0 0.435216 8.101048 2.335396 18 6 0 0.406697 9.497951 2.326268 19 6 0 1.253122 10.175418 3.178921 20 6 0 2.059722 9.487342 4.041067 21 6 0 2.584427 7.837526 6.475201 22 6 0 2.216603 7.116235 7.597410 23 6 0 1.753634 5.498228 9.345097 24 6 0 1.639254 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062233 6.429262 12.132876 27 6 0 0.706620 6.900057 13.386417 28 6 0 0.548778 8.276650 13.592381 29 6 0 0.751090 9.173226 12.534591 30 6 0 1.105995 8.692033 11.285530 31 6 0 0.181531 8.766091 14.884557 32 1 0 5.317191 7.915501 0.471506 33 1 0 4.802887 5.067300 3.464006 34 1 0 1.185817 6.309772 3.205635 35 1 0 -0.324358 9.998858 1.692549 36 1 0 2.602153 8.914918 6.603878 37 1 0 1.589015 4.616060 9.948804 38 1 0 1.185078 5.360341 11.995471 39 1 0 0.551896 6.208743 14.207473 40 1 0 0.628595 10.238488 12.697443 41 1 0 1.264197 9.377134 10.460266 42 1 0 4.686268 8.593311 4.959627 43 1 0 5.020469 6.926674 5.497963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042309 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790476 4.945398 4.243645 0.000000 5 H 2.783326 4.440113 4.574337 0.966317 0.000000 6 N 6.829173 5.649105 5.606926 4.196913 4.774253 7 N 6.505905 5.404079 3.606019 4.007201 4.652617 8 N 5.305542 5.470406 3.705395 2.860491 3.636319 9 N 2.600030 7.603423 4.753431 4.200944 4.245318 10 N 9.344720 14.553223 11.587060 11.713736 11.622078 11 C 7.256784 5.487678 4.846006 4.597547 5.175918 12 C 5.563029 5.611786 4.974930 3.038495 3.745254 13 C 4.272394 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522384 3.618717 2.365658 2.464122 2.521125 16 C 5.018640 2.345366 3.633778 2.788992 2.479987 17 C 6.300568 1.344003 4.096247 4.175561 3.811060 18 C 7.038010 2.371358 3.630932 5.064755 4.817361 19 C 6.694984 3.613777 2.370029 4.878181 4.826637 20 C 5.540085 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800699 2.878962 2.392759 2.686602 22 C 1.770634 6.631851 4.191141 2.863748 2.974103 23 C 1.687803 8.354615 6.612338 4.430531 4.356160 24 C 2.559170 8.494012 6.076748 4.895023 4.861296 25 C 3.990339 9.714178 7.079217 6.353916 6.296957 26 C 4.679363 10.781698 8.433986 7.299579 7.208340 27 C 6.057570 11.954894 9.447633 8.639371 8.540987 28 C 6.762156 12.167155 9.300897 9.130576 9.050611 29 C 6.313046 11.238864 8.095984 8.401493 8.350945 30 C 5.004747 9.986160 6.894715 7.018372 6.983737 31 C 8.186201 13.474017 10.544459 10.555084 10.467967 32 H 8.300987 5.779272 5.417505 5.614786 6.131396 33 H 5.001395 5.995316 5.572369 2.734255 3.438093 34 H 4.727600 2.553019 4.533193 2.444446 1.976825 35 H 8.020776 2.594916 4.540035 6.106414 5.794829 36 H 3.758284 6.093419 2.210763 3.374654 3.651014 37 H 2.421034 9.118049 7.680090 5.202408 5.082695 38 H 4.390400 10.814087 8.819980 7.142774 7.036679 39 H 6.744478 12.806757 10.474550 9.422758 9.307684 40 H 7.148226 11.600367 8.227370 9.033905 8.997071 41 H 4.957534 9.324387 5.952472 6.588792 6.587575 42 H 4.934996 6.228732 2.323989 3.301758 4.061691 43 H 3.925803 6.718712 3.884703 2.526785 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011830 6.936729 6.036994 0.000000 10 N 15.566909 14.363834 13.537138 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800279 14.323519 13 C 3.592200 2.428422 1.439835 4.682738 12.120109 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482754 3.303576 2.947891 4.632058 12.041648 16 C 4.460833 3.850181 3.559751 5.553125 12.877653 17 C 5.168098 4.472752 4.548737 6.587309 13.652081 18 C 5.874857 4.697146 5.042510 6.827110 13.622810 19 C 5.850641 4.224816 4.600175 6.120066 12.869220 20 C 5.188318 3.491724 3.579602 5.030909 12.095726 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743592 5.842391 4.855290 1.339705 8.896608 23 C 8.468265 7.977298 6.822883 2.304714 7.768962 24 C 8.874415 8.025368 7.009406 1.339942 6.856458 25 C 10.296606 9.332822 8.372383 2.436479 5.385724 26 C 11.293261 10.499682 9.459113 3.716077 4.829116 27 C 12.611849 11.721021 10.725843 4.856804 3.506407 28 C 13.018557 11.903400 11.024833 5.057465 2.591648 29 C 12.171317 10.893767 10.114244 4.212882 3.509397 30 C 10.802090 9.572599 8.763562 2.828320 4.830575 31 C 14.422429 13.254440 12.406666 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437894 33 H 2.149903 3.232512 2.133460 6.590617 14.018034 34 H 4.273091 4.208271 3.682800 5.762722 13.110047 35 H 6.717334 5.604428 6.058031 7.738759 14.268340 36 H 6.273224 4.753297 4.178666 2.555611 9.722329 37 H 9.186766 8.875795 7.669465 3.341785 7.708451 38 H 11.140479 10.560483 9.434449 4.075710 5.628158 39 H 13.410429 12.627169 11.584116 5.820760 3.487140 40 H 12.669050 11.238290 10.564780 4.851117 3.491907 41 H 10.206129 8.824244 8.120639 2.463809 5.650243 42 H 4.203646 2.493001 2.050390 4.788153 11.993891 43 H 3.979198 3.228329 2.077160 4.580769 11.845924 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260436 1.546910 0.000000 15 C 4.175314 3.769197 2.560646 1.565626 0.000000 16 C 4.336269 3.964777 3.592622 2.567064 1.398178 17 C 4.834108 4.965837 4.735894 3.838490 2.399875 18 C 5.235235 5.726549 5.119212 4.367540 2.801926 19 C 5.061125 5.558022 4.437912 3.854396 2.415104 20 C 4.524979 4.648133 3.161146 2.586977 1.395405 21 C 5.669666 4.643136 2.498230 1.475729 2.421499 22 C 6.833608 5.524919 3.579625 2.567754 3.604821 23 C 8.826896 7.186662 5.644177 4.730534 5.829261 24 C 9.026532 7.612849 5.691735 4.790217 5.745886 25 C 10.389373 9.037842 7.010302 6.158537 7.019351 26 C 11.499003 10.007394 8.130663 7.293085 8.227596 27 C 12.764273 11.329783 9.365491 8.552039 9.422510 28 C 13.027498 11.768284 9.623058 8.834984 9.575103 29 C 12.065710 10.962963 8.703050 7.930819 8.565214 30 C 10.722711 9.592778 7.362327 6.557844 7.235483 31 C 14.400746 13.176112 10.995093 10.229279 10.928557 32 H 1.081618 3.130889 4.450751 5.275617 4.927761 33 H 3.147307 1.080318 2.848051 3.369254 4.163679 34 H 4.479264 3.732659 3.827615 2.795287 2.180165 35 H 6.035852 6.692014 6.195917 5.450901 3.885735 36 H 5.947997 5.250823 2.899896 2.193614 2.666095 37 H 9.653504 7.905122 6.556426 5.676224 6.790749 38 H 11.473025 9.843373 8.175120 7.340162 8.366429 39 H 13.633146 12.115717 10.247173 9.440240 10.354455 40 H 12.455261 11.502721 9.154361 8.424731 8.937772 41 H 10.015817 9.048026 6.724767 5.945216 6.499979 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538917 4.671888 4.971234 4.254830 2.987008 22 C 4.474721 5.641985 6.060799 5.459849 4.277188 23 C 6.408365 7.592681 8.189993 7.755537 6.643753 24 C 6.517565 7.594729 7.959694 7.358783 6.286146 25 C 7.820590 8.806844 9.050462 8.391017 7.397355 26 C 8.938059 9.958847 10.296414 9.707906 8.707709 27 C 10.162489 11.119402 11.365118 10.734041 9.790837 28 C 10.402678 11.258928 11.333009 10.608562 9.745580 29 C 9.466581 10.260259 10.219291 9.422579 8.599484 30 C 8.142525 8.994671 9.022577 8.242523 7.350126 31 C 11.761756 12.569331 12.581612 11.838768 11.028557 32 H 4.991601 5.228977 5.482448 5.380890 5.081689 33 H 4.291656 5.436354 6.344415 6.226955 5.233997 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843336 3.890897 2.681399 37 H 7.263546 8.452241 9.128735 8.766448 7.671525 38 H 8.980452 10.069301 10.546051 10.045952 9.003870 39 H 11.042407 12.022507 12.328951 11.741175 10.787890 40 H 9.885430 10.581969 10.399948 9.539197 8.805974 41 H 7.480659 8.266143 8.179965 7.324982 6.469244 42 H 4.063393 5.019996 5.105652 4.178573 2.922634 43 H 4.456360 5.692586 6.161007 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730217 3.019366 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470041 5.545691 4.968257 3.756249 2.421082 30 C 5.104430 4.161588 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620880 5.694553 4.223811 32 H 6.596850 7.812233 9.863203 10.017688 11.360723 33 H 4.654353 5.288859 6.638589 7.237683 8.683231 34 H 3.870427 4.582641 6.218844 6.559052 7.926906 35 H 6.000512 7.045097 9.117851 8.853716 9.880132 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210314 4.846663 2.714176 2.746280 2.166531 39 H 8.159176 6.876607 5.058825 4.653252 3.404733 40 H 6.950266 6.187129 5.913883 4.624603 3.405423 41 H 4.471481 3.770237 4.065596 2.666618 2.148207 42 H 2.699242 3.903703 6.116553 5.923466 7.116791 43 H 2.778299 3.507887 5.245294 5.415555 6.729254 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502045 13.750760 13.965155 12.959521 11.631005 33 H 9.539221 10.890024 11.444708 10.749474 9.379868 34 H 8.928896 10.209133 10.590512 9.768202 8.424147 35 H 11.120480 12.141336 12.055471 10.926488 9.786674 36 H 6.254570 7.324994 7.311834 6.218240 4.919962 37 H 2.887105 4.220479 5.268555 5.306239 4.316677 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322994 9.471826 9.578285 8.555817 7.269467 43 H 7.741906 8.990979 9.345483 8.531631 7.206630 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863396 4.163150 0.000000 34 H 11.976616 5.207886 3.833234 0.000000 35 H 13.259137 6.136644 7.331232 4.263732 0.000000 36 H 8.628511 6.780580 5.431960 4.510083 5.818982 37 H 6.600411 10.705362 7.251565 6.964306 10.039983 38 H 4.577451 12.506198 9.271478 8.840964 11.399317 39 H 2.671262 14.638916 11.610164 11.020550 13.105576 40 H 2.674189 13.298599 11.376390 10.287844 11.048676 41 H 4.595639 10.878348 8.946767 7.876835 8.932128 42 H 10.900768 4.582654 3.831871 4.532570 6.144570 43 H 10.719465 5.131384 2.764344 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611535 2.214942 0.000000 39 H 8.327160 4.663531 2.452276 0.000000 40 H 6.540512 6.331597 4.959713 4.304058 0.000000 41 H 4.107979 4.799472 4.300900 4.958593 2.480097 42 H 2.674048 7.092488 8.497854 10.406818 8.890732 43 H 3.320304 6.076495 7.705922 9.815250 9.060308 41 42 43 41 H 0.000000 42 H 6.525487 0.000000 43 H 6.688706 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4939745740 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000052 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3119. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1237 280. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2122. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1945 1839. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000875 0.000000123 0.000000239 2 9 -0.000001192 -0.000001351 0.000000576 3 9 -0.000001280 -0.000000036 -0.000000512 4 8 0.000000109 0.000000016 0.000000054 5 1 0.000000073 -0.000000315 0.000000295 6 7 -0.000000782 0.000000294 -0.000000510 7 7 -0.000001122 0.000000349 -0.000000708 8 7 -0.000000712 0.000000360 -0.000000581 9 7 0.000000386 0.000000103 0.000000056 10 7 0.000001602 0.000000327 0.000000337 11 6 -0.000001238 0.000000282 -0.000000666 12 6 -0.000000388 0.000000356 -0.000000415 13 6 -0.000000497 0.000000416 -0.000000474 14 6 -0.000000341 -0.000000009 -0.000000156 15 6 -0.000000760 -0.000000347 0.000000004 16 6 -0.000000777 -0.000000680 0.000000231 17 6 -0.000001189 -0.000001007 0.000000355 18 6 -0.000001590 -0.000001046 0.000000181 19 6 -0.000001621 -0.000000711 -0.000000078 20 6 -0.000001171 -0.000000304 -0.000000128 21 6 -0.000000174 0.000000099 -0.000000183 22 6 0.000000265 0.000000074 0.000000047 23 6 0.000001168 0.000000167 0.000000312 24 6 0.000000873 0.000000155 0.000000271 25 6 0.000001025 0.000000207 0.000000210 26 6 0.000001539 0.000000275 0.000000355 27 6 0.000001682 0.000000290 0.000000397 28 6 0.000001336 0.000000258 0.000000260 29 6 0.000000816 0.000000204 0.000000153 30 6 0.000000677 0.000000128 0.000000103 31 6 0.000001442 0.000000320 0.000000384 32 1 -0.000001564 0.000000218 -0.000000768 33 1 -0.000000042 0.000000406 -0.000000329 34 1 -0.000000478 -0.000000715 0.000000358 35 1 -0.000001921 -0.000001312 0.000000300 36 1 -0.000000461 0.000000100 -0.000000239 37 1 0.000001568 0.000000163 0.000000452 38 1 0.000001814 0.000000276 0.000000479 39 1 0.000002072 0.000000330 0.000000536 40 1 0.000000535 0.000000194 0.000000062 41 1 0.000000284 0.000000133 0.000000004 42 1 -0.000000738 0.000000536 -0.000000690 43 1 -0.000000104 0.000000672 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000723 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 0.000000014 Search for a local minimum. Step number 60 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 60 DE= -3.32D-11 DEPred=-5.53D-12 R= 6.00D+00 Trust test= 6.00D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00275 0.00427 0.00472 0.00652 Eigenvalues --- 0.01163 0.01508 0.01541 0.01697 0.01799 Eigenvalues --- 0.01830 0.01848 0.01902 0.02040 0.02073 Eigenvalues --- 0.02075 0.02105 0.02138 0.02143 0.02178 Eigenvalues --- 0.02180 0.02194 0.02211 0.02217 0.02263 Eigenvalues --- 0.02316 0.02401 0.02485 0.02488 0.02529 Eigenvalues --- 0.02584 0.03428 0.04437 0.04757 0.05040 Eigenvalues --- 0.05533 0.06290 0.06564 0.07128 0.07313 Eigenvalues --- 0.07759 0.08373 0.09371 0.12084 0.12738 Eigenvalues --- 0.15269 0.15727 0.15838 0.15939 0.15950 Eigenvalues --- 0.15991 0.16004 0.16006 0.16041 0.16172 Eigenvalues --- 0.16252 0.16467 0.18917 0.21007 0.22030 Eigenvalues --- 0.22555 0.22965 0.22994 0.23611 0.23704 Eigenvalues --- 0.23895 0.24268 0.24631 0.24820 0.24960 Eigenvalues --- 0.25049 0.25215 0.25667 0.25881 0.26394 Eigenvalues --- 0.27503 0.28986 0.32165 0.33496 0.34340 Eigenvalues --- 0.34371 0.34830 0.34962 0.35238 0.35329 Eigenvalues --- 0.35368 0.35395 0.35448 0.35562 0.35771 Eigenvalues --- 0.35841 0.35992 0.36338 0.37080 0.40206 Eigenvalues --- 0.40679 0.40891 0.41328 0.41939 0.42489 Eigenvalues --- 0.43346 0.44364 0.44831 0.45572 0.45849 Eigenvalues --- 0.46443 0.46630 0.46766 0.47345 0.48882 Eigenvalues --- 0.49388 0.51065 0.51680 0.52348 0.52454 Eigenvalues --- 0.53541 0.54425 0.55169 0.56771 0.57235 Eigenvalues --- 0.60092 0.66691 1.27065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.78044606D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.32647688D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 -0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 -0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 -0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 -0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94745 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 0.00000 0.00000 -0.00000 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0.09483 0.00000 0.00000 -0.00000 -0.00000 0.09482 D46 -3.03372 0.00000 0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96088 -0.00000 0.00000 -0.00000 -0.00000 -1.96088 D48 1.19377 -0.00000 0.00000 -0.00000 -0.00000 1.19377 D49 2.22411 -0.00000 0.00000 -0.00000 -0.00000 2.22410 D50 -0.90444 -0.00000 0.00000 -0.00000 -0.00000 -0.90444 D51 -3.10619 0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 0.00000 0.00000 -0.00000 -0.00000 -0.03186 D53 -0.02331 0.00000 0.00000 0.00000 0.00000 -0.02331 D54 3.05102 0.00000 0.00000 0.00000 0.00000 3.05102 D55 0.06023 0.00000 0.00000 0.00000 0.00000 0.06023 D56 -3.12382 0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 0.00000 0.00000 0.00000 0.00000 -3.02156 D58 0.07757 -0.00000 0.00000 0.00000 0.00000 0.07757 D59 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09826 D65 0.09524 -0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 -0.00000 0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 0.00000 0.00000 0.00000 0.00000 0.08472 D72 -3.11445 0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 0.00000 0.00000 -0.00000 -0.00000 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 -3.08220 -0.00000 0.00000 -0.00001 -0.00001 -3.08221 D80 0.05957 -0.00000 0.00000 -0.00001 -0.00001 0.05956 D81 0.07056 -0.00000 0.00000 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0.00127 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 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=-4.735622D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196449 5.350186 7.723161 2 9 0 -0.349439 7.412032 1.489275 3 9 0 2.971402 10.154754 4.811134 4 8 0 2.745318 5.923761 5.047994 5 1 0 1.798630 5.737166 4.995730 6 7 0 5.143335 6.097614 1.608026 7 7 0 4.904023 8.155721 2.515010 8 7 0 4.750550 7.200109 3.456645 9 7 0 1.891742 7.720057 8.748353 10 7 0 -0.117106 9.163172 15.934884 11 6 0 5.137805 7.444176 1.428355 12 6 0 4.891393 5.983098 2.897806 13 6 0 4.430259 7.545454 4.817260 14 6 0 2.935066 7.315246 5.140264 15 6 0 2.024677 8.095436 4.133447 16 6 0 1.202128 7.392414 3.247967 17 6 0 0.435213 8.101043 2.335400 18 6 0 0.406693 9.497946 2.326272 19 6 0 1.253119 10.175414 3.178924 20 6 0 2.059721 9.487339 4.041069 21 6 0 2.584431 7.837524 6.475201 22 6 0 2.216607 7.116234 7.597411 23 6 0 1.753637 5.498227 9.345098 24 6 0 1.639256 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062218 6.429262 12.132872 27 6 0 0.706603 6.900058 13.386412 28 6 0 0.548776 8.276652 13.592380 29 6 0 0.751102 9.173228 12.534592 30 6 0 1.106009 8.692034 11.285532 31 6 0 0.181527 8.766094 14.884555 32 1 0 5.317184 7.915510 0.471503 33 1 0 4.802892 5.067304 3.464000 34 1 0 1.185818 6.309768 3.205638 35 1 0 -0.324365 9.998852 1.692555 36 1 0 2.602156 8.914917 6.603878 37 1 0 1.589020 4.616059 9.948805 38 1 0 1.185050 5.360340 11.995466 39 1 0 0.551867 6.208744 14.207467 40 1 0 0.628618 10.238491 12.697446 41 1 0 1.264222 9.377136 10.460270 42 1 0 4.686270 8.593311 4.959627 43 1 0 5.020474 6.926674 5.497960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042307 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783324 4.440113 4.574337 0.966317 0.000000 6 N 6.829177 5.649103 5.606922 4.196914 4.774255 7 N 6.505906 5.404079 3.606014 4.007201 4.652617 8 N 5.305545 5.470406 3.705393 2.860492 3.636320 9 N 2.600030 7.603420 4.753432 4.200944 4.245317 10 N 9.344720 14.553215 11.587059 11.713737 11.622076 11 C 7.256786 5.487677 4.846001 4.597548 5.175919 12 C 5.563033 5.611785 4.974927 3.038497 3.745256 13 C 4.272396 5.825702 2.989439 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521124 16 C 5.018638 2.345366 3.633778 2.788992 2.479987 17 C 6.300566 1.344003 4.096247 4.175561 3.811059 18 C 7.038007 2.371358 3.630932 5.064755 4.817360 19 C 6.694982 3.613777 2.370029 4.878180 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800698 2.878962 2.392759 2.686601 22 C 1.770633 6.631849 4.191141 2.863748 2.974102 23 C 1.687803 8.354611 6.612339 4.430531 4.356159 24 C 2.559170 8.494007 6.076748 4.895023 4.861295 25 C 3.990340 9.714172 7.079217 6.353917 6.296955 26 C 4.679364 10.781687 8.433987 7.299579 7.208336 27 C 6.057571 11.954883 9.447633 8.639371 8.540984 28 C 6.762157 12.167148 9.300896 9.130576 9.050609 29 C 6.313046 11.238862 8.095983 8.401493 8.350945 30 C 5.004747 9.986159 6.894713 7.018372 6.983737 31 C 8.186202 13.474009 10.544458 10.555084 10.467965 32 H 8.300989 5.779270 5.417500 5.614787 6.131397 33 H 5.001401 5.995316 5.572367 2.734258 3.438096 34 H 4.727598 2.553019 4.533193 2.444446 1.976825 35 H 8.020773 2.594916 4.540035 6.106414 5.794828 36 H 3.758283 6.093418 2.210763 3.374654 3.651014 37 H 2.421034 9.118044 7.680090 5.202409 5.082693 38 H 4.390401 10.814071 8.819982 7.142775 7.036674 39 H 6.744479 12.806742 10.474551 9.422759 9.307680 40 H 7.148226 11.600369 8.227367 9.033905 8.997072 41 H 4.957534 9.324392 5.952470 6.588792 6.587578 42 H 4.934996 6.228734 2.323989 3.301758 4.061691 43 H 3.925805 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036995 0.000000 10 N 15.566911 14.363833 13.537140 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800282 14.323523 13 C 3.592200 2.428422 1.439835 4.682740 12.120111 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482753 3.303575 2.947890 4.632056 12.041645 16 C 4.460832 3.850181 3.559751 5.553122 12.877648 17 C 5.168095 4.472752 4.548736 6.587305 13.652074 18 C 5.874854 4.697145 5.042509 6.827107 13.622802 19 C 5.850637 4.224813 4.600174 6.120062 12.869214 20 C 5.188315 3.491721 3.579600 5.030908 12.095722 21 C 5.767553 4.600529 3.769623 2.379251 9.926794 22 C 6.743593 5.842391 4.855291 1.339705 8.896607 23 C 8.468270 7.977299 6.822886 2.304714 7.768963 24 C 8.874419 8.025369 7.009409 1.339942 6.856459 25 C 10.296609 9.332823 8.372385 2.436479 5.385724 26 C 11.293268 10.499686 9.459119 3.716077 4.829116 27 C 12.611855 11.721024 10.725848 4.856804 3.506407 28 C 13.018560 11.903400 11.024835 5.057465 2.591648 29 C 12.171317 10.893764 10.114243 4.212881 3.509397 30 C 10.802089 9.572596 8.763561 2.828319 4.830575 31 C 14.422432 13.254439 12.406668 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590621 14.018040 34 H 4.273092 4.208272 3.682801 5.762719 13.110043 35 H 6.717331 5.604427 6.058030 7.738754 14.268330 36 H 6.273223 4.753295 4.178665 2.555611 9.722329 37 H 9.186770 8.875796 7.669468 3.341785 7.708453 38 H 11.140489 10.560490 9.434458 4.075711 5.628158 39 H 13.410437 12.627174 11.584124 5.820760 3.487140 40 H 12.669048 11.238284 10.564777 4.851116 3.491907 41 H 10.206126 8.824237 8.120634 2.463808 5.650243 42 H 4.203646 2.493001 2.050390 4.788153 11.993891 43 H 3.979198 3.228329 2.077160 4.580772 11.845929 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175312 3.769196 2.560646 1.565626 0.000000 16 C 4.336268 3.964777 3.592622 2.567064 1.398178 17 C 4.834106 4.965836 4.735895 3.838490 2.399875 18 C 5.235232 5.726547 5.119212 4.367540 2.801926 19 C 5.061121 5.558020 4.437912 3.854396 2.415104 20 C 4.524975 4.648131 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498231 1.475729 2.421499 22 C 6.833608 5.524922 3.579626 2.567754 3.604819 23 C 8.826898 7.186666 5.644179 4.730535 5.829259 24 C 9.026534 7.612853 5.691737 4.790218 5.745884 25 C 10.389374 9.037847 7.010304 6.158537 7.019349 26 C 11.499007 10.007402 8.130668 7.293086 8.227592 27 C 12.764277 11.329790 9.365496 8.552040 9.422506 28 C 13.027498 11.768289 9.623060 8.834984 9.575100 29 C 12.065707 10.962964 8.703049 7.930819 8.565213 30 C 10.722708 9.592779 7.362325 6.557844 7.235482 31 C 14.400746 13.176116 10.995095 10.229278 10.928554 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369255 4.163679 34 H 4.479265 3.732660 3.827615 2.795287 2.180165 35 H 6.035849 6.692013 6.195917 5.450901 3.885735 36 H 5.947995 5.250823 2.899896 2.193614 2.666095 37 H 9.653507 7.905128 6.556428 5.676224 6.790747 38 H 11.473032 9.843384 8.175129 7.340163 8.366425 39 H 13.633152 12.115726 10.247180 9.440241 10.354451 40 H 12.455255 11.502720 9.154357 8.424730 8.937771 41 H 10.015811 9.048023 6.724761 5.945214 6.499980 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671887 4.971233 4.254829 2.987007 22 C 4.474719 5.641983 6.060796 5.459847 4.277187 23 C 6.408362 7.592678 8.189989 7.755534 6.643751 24 C 6.517562 7.594725 7.959689 7.358779 6.286144 25 C 7.820586 8.806838 9.050457 8.391013 7.397352 26 C 8.938052 9.958838 10.296404 9.707899 8.707705 27 C 10.162482 11.119392 11.365108 10.734033 9.790833 28 C 10.402674 11.258922 11.333002 10.608556 9.745576 29 C 9.466579 10.260257 10.219288 9.422575 8.599482 30 C 8.142524 8.994670 9.022576 8.242521 7.350124 31 C 11.761751 12.569325 12.581604 11.838762 11.028554 32 H 4.991599 5.228974 5.482444 5.380885 5.081684 33 H 4.291656 5.436353 6.344414 6.226954 5.233996 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855712 4.843335 3.890896 2.681398 37 H 7.263543 8.452237 9.128730 8.766445 7.671524 38 H 8.980443 10.069289 10.546038 10.045944 9.003866 39 H 11.042398 12.022494 12.328938 11.741166 10.787885 40 H 9.885430 10.581970 10.399947 9.539195 8.805973 41 H 7.480661 8.266146 8.179968 7.324983 6.469243 42 H 4.063395 5.019998 5.105654 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025743 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216392 4.264839 2.794077 29 C 6.470040 5.545691 4.968257 3.756249 2.421082 30 C 5.104429 4.161587 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863205 10.017689 11.360723 33 H 4.654355 5.288863 6.638596 7.237689 8.683237 34 H 3.870426 4.582639 6.218841 6.559049 7.926903 35 H 6.000511 7.045094 9.117846 8.853711 9.880125 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941249 38 H 6.210316 4.846664 2.714176 2.746280 2.166531 39 H 8.159177 6.876608 5.058826 4.653252 3.404733 40 H 6.950265 6.187129 5.913883 4.624603 3.405423 41 H 4.471480 3.770236 4.065596 2.666618 2.148207 42 H 2.699242 3.903703 6.116554 5.923467 7.116792 43 H 2.778300 3.507890 5.245298 5.415560 6.729259 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502048 13.750763 13.965155 12.959517 11.631002 33 H 9.539231 10.890034 11.444715 10.749477 9.379871 34 H 8.928889 10.209126 10.590508 9.768201 8.424146 35 H 11.120468 12.141323 12.055462 10.926484 9.786672 36 H 6.254571 7.324994 7.311833 6.218238 4.919961 37 H 2.887105 4.220480 5.268556 5.306241 4.316678 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322999 9.471830 9.578285 8.555814 7.269463 43 H 7.741917 8.990988 9.345489 8.531631 7.206630 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863403 4.163150 0.000000 34 H 11.976612 5.207886 3.833235 0.000000 35 H 13.259128 6.136640 7.331231 4.263732 0.000000 36 H 8.628510 6.780577 5.431961 4.510083 5.818980 37 H 6.600413 10.705365 7.251571 6.964303 10.039978 38 H 4.577451 12.506204 9.271491 8.840955 11.399302 39 H 2.671262 14.638920 11.610175 11.020541 13.105560 40 H 2.674189 13.298593 11.376391 10.287845 11.048675 41 H 4.595639 10.878342 8.946767 7.876838 8.932131 42 H 10.900769 4.582655 3.831870 4.532572 6.144572 43 H 10.719470 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611537 2.214941 0.000000 39 H 8.327161 4.663532 2.452276 0.000000 40 H 6.540510 6.331599 4.959713 4.304058 0.000000 41 H 4.107976 4.799473 4.300900 4.958593 2.480097 42 H 2.674047 7.092488 8.497863 10.406824 8.890726 43 H 3.320305 6.076499 7.705936 9.815262 9.060305 41 42 43 41 H 0.000000 42 H 6.525479 0.000000 43 H 6.688701 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941017792 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 497. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2896 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2489 1743. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 2 cycles NFock= 2 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 0.000000810 0.000000124 0.000000348 2 9 -0.000001195 -0.000001369 0.000000573 3 9 -0.000001223 0.000000034 -0.000000442 4 8 0.000000055 -0.000000038 0.000000054 5 1 0.000000121 -0.000000326 0.000000277 6 7 -0.000000730 0.000000312 -0.000000525 7 7 -0.000001203 0.000000315 -0.000000677 8 7 -0.000000636 0.000000371 -0.000000508 9 7 0.000000388 0.000000019 0.000000047 10 7 0.000001598 0.000000321 0.000000328 11 6 -0.000001195 0.000000229 -0.000000687 12 6 -0.000000500 0.000000385 -0.000000461 13 6 -0.000000446 0.000000451 -0.000000502 14 6 -0.000000361 0.000000050 -0.000000060 15 6 -0.000000709 -0.000000454 0.000000039 16 6 -0.000000769 -0.000000701 0.000000238 17 6 -0.000001239 -0.000001072 0.000000319 18 6 -0.000001713 -0.000001242 0.000000080 19 6 -0.000001609 -0.000000158 -0.000000072 20 6 -0.000001134 -0.000000542 -0.000000113 21 6 -0.000000203 0.000000038 -0.000000029 22 6 0.000000325 0.000000143 0.000000006 23 6 0.000001197 0.000000166 0.000000245 24 6 0.000000861 0.000000214 0.000000140 25 6 0.000001040 0.000000183 0.000000229 26 6 0.000001548 0.000000269 0.000000346 27 6 0.000001693 0.000000264 0.000000405 28 6 0.000001326 0.000000248 0.000000279 29 6 0.000000814 0.000000223 0.000000115 30 6 0.000000673 0.000000148 0.000000109 31 6 0.000001457 0.000000321 0.000000370 32 1 -0.000001562 0.000000220 -0.000000755 33 1 -0.000000042 0.000000397 -0.000000320 34 1 -0.000000468 -0.000000700 0.000000363 35 1 -0.000001915 -0.000001282 0.000000274 36 1 -0.000000462 0.000000052 -0.000000262 37 1 0.000001586 0.000000212 0.000000437 38 1 0.000001832 0.000000292 0.000000481 39 1 0.000002089 0.000000340 0.000000525 40 1 0.000000519 0.000000193 0.000000056 41 1 0.000000260 0.000000123 0.000000017 42 1 -0.000000738 0.000000528 -0.000000693 43 1 -0.000000138 0.000000702 -0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000044 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 61 Trust test= 0.00D+00 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00074 0.00266 0.00427 0.00463 0.00653 Eigenvalues --- 0.01159 0.01509 0.01539 0.01698 0.01799 Eigenvalues --- 0.01830 0.01841 0.01929 0.02042 0.02074 Eigenvalues --- 0.02075 0.02106 0.02138 0.02143 0.02178 Eigenvalues --- 0.02180 0.02194 0.02211 0.02217 0.02268 Eigenvalues --- 0.02314 0.02401 0.02483 0.02487 0.02528 Eigenvalues --- 0.02600 0.03425 0.04428 0.04759 0.05041 Eigenvalues --- 0.05533 0.06293 0.06564 0.07118 0.07321 Eigenvalues --- 0.07756 0.08374 0.09379 0.12257 0.12760 Eigenvalues --- 0.15261 0.15718 0.15844 0.15937 0.15948 Eigenvalues --- 0.15992 0.16004 0.16006 0.16036 0.16175 Eigenvalues --- 0.16259 0.16482 0.18899 0.21005 0.22030 Eigenvalues --- 0.22554 0.22980 0.23000 0.23619 0.23719 Eigenvalues --- 0.23888 0.24288 0.24637 0.24820 0.24948 Eigenvalues --- 0.25055 0.25226 0.25660 0.25882 0.26392 Eigenvalues --- 0.27507 0.28982 0.32219 0.33483 0.34343 Eigenvalues --- 0.34440 0.34839 0.34962 0.35241 0.35327 Eigenvalues --- 0.35368 0.35395 0.35447 0.35564 0.35774 Eigenvalues --- 0.35836 0.35990 0.36327 0.37092 0.40234 Eigenvalues --- 0.40705 0.40819 0.41314 0.41938 0.42488 Eigenvalues --- 0.43347 0.44340 0.44796 0.45591 0.45829 Eigenvalues --- 0.46430 0.46625 0.46759 0.47319 0.48926 Eigenvalues --- 0.49325 0.51023 0.51655 0.52372 0.52453 Eigenvalues --- 0.53605 0.54467 0.55155 0.56742 0.57181 Eigenvalues --- 0.60097 0.66731 1.27046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.13013198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.35271516D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53168 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 -0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95860 R22 2.78872 -0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 -0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 -0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 0.00000 0.00000 -0.00000 -0.00000 1.94536 A26 1.84128 0.00000 0.00000 0.00001 0.00001 1.84129 A27 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 -0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A40 2.05596 -0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12306 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 -0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00001 -0.00001 3.08332 D3 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00001 -0.00001 3.13407 D5 -2.86982 0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 -0.00001 -0.00001 -0.77012 D7 1.29464 0.00000 0.00000 0.00000 0.00000 1.29464 D8 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0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00001 0.00001 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00001 -0.00001 -3.01076 D33 -3.04746 -0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 -0.00000 0.00000 -0.00001 -0.00001 -0.92082 D36 -0.95883 0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 -0.00000 -0.00000 -3.07158 D38 1.16781 0.00000 0.00000 -0.00001 -0.00001 1.16781 D39 -0.04701 0.00000 0.00000 -0.00001 -0.00001 -0.04702 D40 -3.12787 0.00000 0.00000 -0.00001 -0.00001 -3.12788 D41 1.99656 -0.00000 0.00000 -0.00001 -0.00001 1.99655 D42 -1.08429 -0.00000 0.00000 -0.00001 -0.00001 -1.08430 D43 -2.17980 -0.00000 0.00000 -0.00001 -0.00001 -2.17981 D44 1.02253 -0.00000 0.00000 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D63 -3.10828 0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09826 -0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 -0.00000 0.00000 -0.00000 -0.00000 0.09523 D66 -2.98141 -0.00000 0.00000 -0.00001 -0.00001 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 0.00000 0.00000 -0.00001 -0.00001 0.08472 D72 -3.11445 -0.00000 0.00000 -0.00001 -0.00001 -3.11446 D73 -3.06971 0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 0.00000 0.00000 -0.00001 -0.00001 0.01429 D75 0.00585 -0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 0.00001 0.00001 -3.12783 D78 0.00314 0.00000 0.00000 0.00001 0.00001 0.00314 D79 -3.08221 0.00000 0.00000 0.00010 0.00010 -3.08212 D80 0.05956 0.00000 0.00000 0.00009 0.00009 0.05965 D81 0.07055 0.00000 0.00000 0.00010 0.00010 0.07065 D82 -3.07086 0.00000 0.00000 0.00010 0.00010 -3.07077 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00001 0.00001 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00257 D86 -3.13376 0.00000 0.00000 0.00001 0.00001 -3.13374 D87 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14042 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00001 -0.00001 3.13547 D94 -0.00435 -0.00000 0.00000 -0.00001 -0.00001 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000415 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-1.739051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196408 5.350190 7.723154 2 9 0 -0.349402 7.412078 1.489217 3 9 0 2.971406 10.154757 4.811145 4 8 0 2.745273 5.923765 5.047989 5 1 0 1.798582 5.737184 4.995717 6 7 0 5.143331 6.097584 1.608050 7 7 0 4.904040 8.155696 2.515030 8 7 0 4.750540 7.200086 3.456663 9 7 0 1.891724 7.720061 8.748354 10 7 0 -0.117070 9.163155 15.934905 11 6 0 5.137824 7.444146 1.428378 12 6 0 4.891370 5.983072 2.897827 13 6 0 4.430239 7.545436 4.817275 14 6 0 2.935038 7.315248 5.140263 15 6 0 2.024674 8.095451 4.133433 16 6 0 1.202135 7.392440 3.247936 17 6 0 0.435243 8.101079 2.335358 18 6 0 0.406738 9.497982 2.326232 19 6 0 1.253154 10.175440 3.178901 20 6 0 2.059733 9.487354 4.041060 21 6 0 2.584402 7.837528 6.475199 22 6 0 2.216577 7.116237 7.597408 23 6 0 1.753611 5.498230 9.345095 24 6 0 1.639243 6.840779 9.727414 25 6 0 1.264652 7.316666 11.067941 26 6 0 1.062335 6.429267 12.132903 27 6 0 0.706730 6.900058 13.386448 28 6 0 0.548794 8.276643 13.592393 29 6 0 0.751004 9.173215 12.534579 30 6 0 1.105903 8.692025 11.285515 31 6 0 0.181555 8.766080 14.884572 32 1 0 5.317222 7.915477 0.471528 33 1 0 4.802849 5.067279 3.464020 34 1 0 1.185816 6.309794 3.205604 35 1 0 -0.324299 9.998897 1.692499 36 1 0 2.602132 8.914920 6.603877 37 1 0 1.588984 4.616064 9.948801 38 1 0 1.185261 5.360353 11.995514 39 1 0 0.552087 6.208748 14.207523 40 1 0 0.628437 10.238471 12.697417 41 1 0 1.264027 9.377123 10.460233 42 1 0 4.686260 8.593291 4.959643 43 1 0 5.020438 6.926650 5.497982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042336 0.000000 3 F 5.671357 5.439234 0.000000 4 O 2.790474 4.945396 4.243645 0.000000 5 H 2.783333 4.440118 4.574335 0.966317 0.000000 6 N 6.829161 5.649082 5.606936 4.196913 4.774256 7 N 6.505896 5.404064 3.606032 4.007202 4.652620 8 N 5.305530 5.470393 3.705405 2.860492 3.636321 9 N 2.600030 7.603458 4.753428 4.200943 4.245323 10 N 9.344717 14.553286 11.587061 11.713735 11.622084 11 C 7.256775 5.487657 4.846019 4.597548 5.175922 12 C 5.563015 5.611767 4.974938 3.038495 3.745256 13 C 4.272381 5.825694 2.989446 2.349927 3.198005 14 C 3.328416 4.911930 2.858750 1.407391 1.950055 15 C 4.522394 3.618717 2.365658 2.464121 2.521126 16 C 5.018659 2.345367 3.633778 2.788991 2.479992 17 C 6.300591 1.344003 4.096247 4.175560 3.811064 18 C 7.038030 2.371358 3.630933 5.064754 4.817363 19 C 6.694998 3.613778 2.370029 4.878180 4.826638 20 C 5.540092 4.077083 1.367336 3.766037 3.878575 21 C 2.809765 5.800709 2.878958 2.392758 2.686601 22 C 1.770634 6.631875 4.191137 2.863746 2.974106 23 C 1.687802 8.354657 6.612334 4.430529 4.356169 24 C 2.559169 8.494055 6.076744 4.895021 4.861303 25 C 3.990338 9.714228 7.079214 6.353914 6.296964 26 C 4.679361 10.781789 8.433978 7.299576 7.208361 27 C 6.057568 11.954985 9.447626 8.639368 8.541006 28 C 6.762154 12.167214 9.300896 9.130574 9.050616 29 C 6.313044 11.238884 8.095989 8.401491 8.350938 30 C 5.004746 9.986172 6.894719 7.018370 6.983728 31 C 8.186199 13.474078 10.544460 10.555082 10.467973 32 H 8.300979 5.779250 5.417518 5.614787 6.131401 33 H 5.001379 5.995299 5.572375 2.734254 3.438094 34 H 4.727621 2.553019 4.533193 2.444444 1.976833 35 H 8.020801 2.594916 4.540035 6.106414 5.794832 36 H 3.758283 6.093426 2.210758 3.374653 3.651011 37 H 2.421035 9.118092 7.680086 5.202407 5.082704 38 H 4.390397 10.814206 8.819966 7.142771 7.036713 39 H 6.744476 12.806873 10.474541 9.422756 9.307711 40 H 7.148225 11.600362 8.227381 9.033904 8.997055 41 H 4.957533 9.324360 5.952483 6.588790 6.587552 42 H 4.934983 6.228725 2.323995 3.301758 4.061692 43 H 3.925782 6.718706 3.884708 2.526786 3.470945 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011824 6.936725 6.036986 0.000000 10 N 15.566898 14.363828 13.537126 7.600282 0.000000 11 C 1.358507 1.319762 2.079301 8.012200 15.524440 12 C 1.319137 2.206125 1.346571 6.800270 14.323505 13 C 3.592200 2.428422 1.439835 4.682728 12.120096 14 C 4.340021 3.387501 2.478672 3.777658 11.369012 15 C 4.482751 3.303575 2.947888 4.632072 12.041669 16 C 4.460819 3.850170 3.559740 5.553149 12.877690 17 C 5.168081 4.472741 4.548726 6.587339 13.652133 18 C 5.874845 4.697138 5.042502 6.827140 13.622866 19 C 5.850637 4.224814 4.600173 6.120087 12.869260 20 C 5.188319 3.491727 3.579603 5.030921 12.095748 21 C 5.767552 4.600531 3.769622 2.379251 9.926796 22 C 6.743586 5.842387 4.855282 1.339705 8.896608 23 C 8.468252 7.977287 6.822868 2.304714 7.768959 24 C 8.874404 8.025359 7.009393 1.339941 6.856458 25 C 10.296594 9.332813 8.372369 2.436479 5.385723 26 C 11.293232 10.499654 9.459079 3.716075 4.829116 27 C 12.611821 11.720996 10.725812 4.856802 3.506407 28 C 13.018546 11.903393 11.024820 5.057465 2.591649 29 C 12.171322 10.893779 10.114252 4.212885 3.509397 30 C 10.802096 9.572612 8.763571 2.828324 4.830575 31 C 14.422418 13.254433 12.406655 6.455386 1.161914 32 H 2.150966 2.098648 3.121529 8.959803 16.437891 33 H 2.149903 3.232512 2.133461 6.590606 14.018016 34 H 4.273071 4.208257 3.682786 5.762746 13.110084 35 H 6.717318 5.604416 6.058021 7.738795 14.268411 36 H 6.273226 4.753301 4.178669 2.555611 9.722333 37 H 9.186752 8.875784 7.669450 3.341785 7.708444 38 H 11.140433 10.560437 9.434395 4.075704 5.628159 39 H 13.410391 12.627133 11.584073 5.820758 3.487140 40 H 12.669067 11.238315 10.564802 4.851121 3.491907 41 H 10.206151 8.824275 8.120669 2.463816 5.650243 42 H 4.203646 2.493000 2.050390 4.788141 11.993878 43 H 3.979198 3.228328 2.077160 4.580750 11.845899 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318213 3.260436 1.546910 0.000000 15 C 4.175312 3.769193 2.560644 1.565626 0.000000 16 C 4.336257 3.964764 3.592616 2.567063 1.398178 17 C 4.834092 4.965823 4.735889 3.838489 2.399874 18 C 5.235223 5.726538 5.119208 4.367540 2.801926 19 C 5.061122 5.558018 4.437911 3.854396 2.415104 20 C 4.524981 4.648133 3.161147 2.586977 1.395405 21 C 5.669667 4.643135 2.498228 1.475729 2.421505 22 C 6.833604 5.524911 3.579616 2.567753 3.604831 23 C 8.826884 7.186645 5.644160 4.730532 5.829275 24 C 9.026523 7.612835 5.691719 4.790216 5.745901 25 C 10.389365 9.037827 7.010286 6.158536 7.019369 26 C 11.498976 10.007359 8.130623 7.293079 8.227624 27 C 12.764249 11.329750 9.365456 8.552035 9.422538 28 C 13.027490 11.768270 9.623044 8.834984 9.575123 29 C 12.065719 10.962967 8.703058 7.930824 8.565224 30 C 10.722721 9.592784 7.362337 6.557849 7.235490 31 C 14.400739 13.176098 10.995079 10.229280 10.928578 32 H 1.081618 3.130889 4.450751 5.275619 4.927759 33 H 3.147307 1.080318 2.848052 3.369253 4.163675 34 H 4.479247 3.732641 3.827607 2.795286 2.180165 35 H 6.035835 6.692001 6.195912 5.450902 3.885736 36 H 5.948000 5.250824 2.899898 2.193615 2.666099 37 H 9.653493 7.905106 6.556410 5.676222 6.790763 38 H 11.472982 9.843320 8.175059 7.340151 8.366463 39 H 13.633112 12.115673 10.247125 9.440234 10.354489 40 H 12.455282 11.502738 9.154385 8.424739 8.937775 41 H 10.015843 9.048049 6.724801 5.945225 6.499974 42 H 3.740893 3.332626 1.088033 2.175499 2.830991 43 H 4.104053 2.769080 1.092975 2.151247 3.493235 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379281 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538925 4.671897 4.971243 4.254836 2.987011 22 C 4.474739 5.642006 6.060819 5.459863 4.277196 23 C 6.408393 7.592715 8.190026 7.755559 6.643764 24 C 6.517593 7.594765 7.959730 7.358808 6.286159 25 C 7.820622 8.806886 9.050505 8.391047 7.397371 26 C 8.938114 9.958920 10.296487 9.707955 8.707734 27 C 10.162543 11.119476 11.365192 10.734091 9.790863 28 C 10.402714 11.258976 11.333060 10.608599 9.745600 29 C 9.466595 10.260277 10.219313 9.422596 8.599496 30 C 8.142534 8.994683 9.022592 8.242536 7.350134 31 C 11.761793 12.569382 12.581666 11.838807 11.028579 32 H 4.991589 5.228961 5.482436 5.380887 5.081692 33 H 4.291644 5.436341 6.344405 6.226952 5.233996 34 H 1.083596 2.128236 3.397764 3.866325 3.399795 35 H 3.397500 2.142869 1.089472 2.174608 3.385414 36 H 3.942117 4.855719 4.843343 3.890902 2.681401 37 H 7.263574 8.452276 9.128768 8.766470 7.671537 38 H 8.980523 10.069396 10.546142 10.046011 9.003898 39 H 11.042474 12.022598 12.329042 11.741237 10.787920 40 H 9.885429 10.581967 10.399950 9.539202 8.805981 41 H 7.480644 8.266122 8.179947 7.324973 6.469241 42 H 4.063388 5.019990 5.105647 4.178571 2.922634 43 H 4.456356 5.692582 6.161004 5.488643 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794579 2.426251 0.000000 24 C 3.530402 2.223987 1.400602 0.000000 25 C 4.806903 3.604294 2.552252 1.470986 0.000000 26 C 6.025737 4.730214 3.019366 2.507697 1.400912 27 C 7.222871 5.986598 4.403818 3.776456 2.420808 28 C 7.415590 6.329920 5.216388 4.264838 2.794077 29 C 6.470046 5.545694 4.968254 3.756248 2.421081 30 C 5.104436 4.161591 3.792767 2.477750 1.401482 31 C 8.795081 7.743776 6.620878 5.694552 4.223810 32 H 6.596851 7.812230 9.863193 10.017681 11.360716 33 H 4.654351 5.288849 6.638570 7.237666 8.683213 34 H 3.870435 4.582659 6.218873 6.559081 7.926939 35 H 6.000523 7.045121 9.117891 8.853760 9.880185 36 H 1.085194 2.090697 4.461841 3.871137 4.926574 37 H 4.840930 3.489096 1.081564 2.236268 2.941244 38 H 6.210304 4.846657 2.714177 2.746278 2.166531 39 H 8.159171 6.876604 5.058825 4.653251 3.404733 40 H 6.950275 6.187133 5.913879 4.624603 3.405423 41 H 4.471492 3.770242 4.065592 2.666619 2.148207 42 H 2.699240 3.903694 6.116536 5.923450 7.116775 43 H 2.778295 3.507872 5.245266 5.415529 6.729227 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502022 13.750740 13.965151 12.959531 11.631017 33 H 9.539182 10.889988 11.444690 10.749474 9.379870 34 H 8.928953 10.209188 10.590547 9.768215 8.424155 35 H 11.120570 12.141428 12.055536 10.926516 9.786693 36 H 6.254564 7.324990 7.311836 6.218249 4.919971 37 H 2.887104 4.220476 5.268548 5.306231 4.316669 38 H 1.084695 2.129408 3.385242 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409747 3.874469 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395345 3.874167 3.396033 2.146551 1.084183 42 H 8.322950 9.471786 9.578270 8.555829 7.269482 43 H 7.741844 8.990922 9.345457 8.531637 7.206641 31 32 33 34 35 31 C 0.000000 32 H 15.324309 0.000000 33 H 12.863378 4.163150 0.000000 34 H 11.976652 5.207869 3.833216 0.000000 35 H 13.259206 6.136626 7.331220 4.263733 0.000000 36 H 8.628514 6.780583 5.431961 4.510088 5.818990 37 H 6.600404 10.705353 7.251545 6.964336 10.040024 38 H 4.577452 12.506159 9.271420 8.841039 11.399430 39 H 2.671262 14.638886 11.610115 11.020619 13.105690 40 H 2.674189 13.298622 11.376403 10.287842 11.048680 41 H 4.595639 10.878374 8.946788 7.876819 8.932108 42 H 10.900755 4.582654 3.831871 4.532562 6.144564 43 H 10.719439 5.131383 2.764345 4.509970 7.244765 36 37 38 39 40 36 H 0.000000 37 H 5.540320 0.000000 38 H 6.611522 2.214948 0.000000 39 H 8.327153 4.663530 2.452278 0.000000 40 H 6.540526 6.331588 4.959714 4.304059 0.000000 41 H 4.107997 4.799464 4.300900 4.958593 2.480098 42 H 2.674050 7.092472 8.497786 10.406763 8.890764 43 H 3.320305 6.076469 7.705829 9.815175 9.060337 41 42 43 41 H 0.000000 42 H 6.525532 0.000000 43 H 6.688750 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169527 0.0584898 0.0554062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4936591204 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000091 0.000052 -0.000030 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2146. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1913 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2146. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2668 591. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000855 0.000000039 0.000000198 2 9 -0.000001150 -0.000001324 0.000000620 3 9 -0.000001275 -0.000000068 -0.000000518 4 8 -0.000000009 -0.000000153 0.000000019 5 1 0.000000178 -0.000000309 0.000000325 6 7 -0.000000841 0.000000258 -0.000000547 7 7 -0.000001161 0.000000317 -0.000000756 8 7 -0.000000720 0.000000345 -0.000000571 9 7 0.000000405 0.000000196 -0.000000146 10 7 0.000001583 0.000000340 0.000000377 11 6 -0.000001166 0.000000360 -0.000000628 12 6 -0.000000348 0.000000360 -0.000000443 13 6 -0.000000587 0.000000374 -0.000000490 14 6 -0.000000161 0.000000252 -0.000000259 15 6 -0.000000800 -0.000000417 0.000000077 16 6 -0.000000798 -0.000000589 0.000000183 17 6 -0.000001161 -0.000001051 0.000000289 18 6 -0.000001491 -0.000000822 0.000000330 19 6 -0.000001632 -0.000001080 -0.000000074 20 6 -0.000001282 -0.000000121 -0.000000294 21 6 -0.000000169 0.000000101 -0.000000389 22 6 0.000000219 0.000000109 0.000000273 23 6 0.000001209 0.000000197 0.000000300 24 6 0.000000845 0.000000008 0.000000443 25 6 0.000001000 0.000000242 0.000000226 26 6 0.000001549 0.000000227 0.000000331 27 6 0.000001639 0.000000268 0.000000471 28 6 0.000001330 0.000000239 0.000000273 29 6 0.000000833 0.000000277 0.000000153 30 6 0.000000690 0.000000128 0.000000093 31 6 0.000001470 0.000000303 0.000000337 32 1 -0.000001577 0.000000208 -0.000000753 33 1 -0.000000043 0.000000415 -0.000000291 34 1 -0.000000484 -0.000000696 0.000000413 35 1 -0.000001911 -0.000001369 0.000000352 36 1 -0.000000467 0.000000160 -0.000000237 37 1 0.000001555 0.000000117 0.000000466 38 1 0.000001782 0.000000276 0.000000491 39 1 0.000002053 0.000000335 0.000000512 40 1 0.000000559 0.000000183 0.000000062 41 1 0.000000306 0.000000142 0.000000014 42 1 -0.000000704 0.000000529 -0.000000693 43 1 -0.000000121 0.000000694 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 RMS 0.000000726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000054 Search for a local minimum. Step number 62 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 62 DE= -1.36D-12 DEPred=-1.74D-11 R= 7.84D-02 Trust test= 7.84D-02 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00079 0.00274 0.00415 0.00473 0.00653 Eigenvalues --- 0.01164 0.01511 0.01544 0.01694 0.01797 Eigenvalues --- 0.01815 0.01838 0.01894 0.02040 0.02073 Eigenvalues --- 0.02075 0.02103 0.02138 0.02143 0.02179 Eigenvalues --- 0.02180 0.02196 0.02211 0.02217 0.02272 Eigenvalues --- 0.02328 0.02401 0.02486 0.02490 0.02528 Eigenvalues --- 0.02582 0.03427 0.04434 0.04756 0.05044 Eigenvalues --- 0.05533 0.06297 0.06560 0.07092 0.07310 Eigenvalues --- 0.07778 0.08372 0.09353 0.12097 0.12730 Eigenvalues --- 0.15219 0.15719 0.15832 0.15935 0.15943 Eigenvalues --- 0.15991 0.16005 0.16006 0.16039 0.16173 Eigenvalues --- 0.16236 0.16455 0.18834 0.20958 0.22028 Eigenvalues --- 0.22551 0.22947 0.22992 0.23541 0.23690 Eigenvalues --- 0.23880 0.24272 0.24638 0.24805 0.24940 Eigenvalues --- 0.25049 0.25226 0.25664 0.25884 0.26392 Eigenvalues --- 0.27459 0.28994 0.32115 0.33492 0.34327 Eigenvalues --- 0.34347 0.34830 0.34965 0.35238 0.35327 Eigenvalues --- 0.35367 0.35396 0.35446 0.35564 0.35773 Eigenvalues --- 0.35831 0.35994 0.36265 0.37029 0.40209 Eigenvalues --- 0.40652 0.40890 0.41300 0.41960 0.42488 Eigenvalues --- 0.43335 0.44361 0.44771 0.45575 0.45759 Eigenvalues --- 0.46420 0.46628 0.46759 0.47367 0.48895 Eigenvalues --- 0.49293 0.51016 0.51661 0.52380 0.52497 Eigenvalues --- 0.53537 0.54421 0.55132 0.56746 0.57126 Eigenvalues --- 0.60059 0.66641 1.27066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-4.72360754D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36532 0.63468 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 -0.00000 0.00000 -0.00000 3.34601 R2 3.18948 0.00000 0.00000 -0.00000 0.00000 3.18948 R3 2.53980 -0.00000 -0.00000 0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 -0.00000 0.00000 -0.00000 2.58389 R5 1.82607 -0.00000 -0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 -0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 -0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53168 -0.00000 -0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 -0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 -0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 -0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95860 -0.00000 0.00000 -0.00000 -0.00000 2.95860 R22 2.78872 0.00000 -0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 -0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 -0.00000 0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 -0.00000 0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 -0.00000 0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 -0.00000 0.00000 2.05072 R33 2.64675 0.00000 -0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 -0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 -0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 -0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 -0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 0.00000 -0.00000 0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 -0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 0.00000 -0.00000 0.00000 -0.00000 2.64811 R43 2.70181 0.00000 -0.00000 0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 -0.00000 -0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 -0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 0.00000 1.55455 A2 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 -0.00000 -0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 -0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 -0.00000 -0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 -0.00000 0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 0.00000 2.01112 A10 2.15108 -0.00000 -0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 -0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 -0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 -0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 -0.00000 0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 -0.00000 -0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 -0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 -0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.07757 D59 3.14013 0.00000 -0.00000 -0.00000 -0.00000 3.14013 D60 -0.06254 -0.00000 -0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 -0.00000 -0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09826 D65 0.09523 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00001 -2.98141 D67 -0.04086 -0.00000 -0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 -0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 -0.00000 -0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 -0.00000 -0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00001 0.00000 0.00001 0.08472 D72 -3.11446 0.00000 0.00001 0.00000 0.00001 -3.11446 D73 -3.06971 -0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01429 -0.00000 0.00000 0.00000 0.00000 0.01429 D75 0.00586 0.00000 -0.00000 -0.00000 -0.00000 0.00586 D76 3.13683 -0.00000 0.00000 -0.00000 0.00000 3.13683 D77 -3.12783 0.00000 -0.00001 0.00000 -0.00001 -3.12784 D78 0.00314 -0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 -3.08212 -0.00000 -0.00006 0.00000 -0.00006 -3.08218 D80 0.05965 -0.00000 -0.00006 0.00000 -0.00006 0.05959 D81 0.07065 -0.00000 -0.00006 0.00000 -0.00006 0.07059 D82 -3.07077 -0.00000 -0.00006 0.00000 -0.00006 -3.07083 D83 -3.13885 0.00000 -0.00000 -0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 -0.00001 -0.00000 -0.00001 0.00802 D85 0.00257 0.00000 -0.00000 -0.00000 -0.00000 0.00257 D86 -3.13374 -0.00000 -0.00001 -0.00000 -0.00001 -3.13375 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D88 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D90 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 -0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D93 3.13547 0.00000 0.00001 -0.00000 0.00001 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D97 3.13885 0.00000 0.00000 -0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 -0.00000 0.00000 -0.00204 D99 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00127 D100 -3.14104 0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 -0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.009709D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196435 5.350188 7.723158 2 9 0 -0.349428 7.412050 1.489258 3 9 0 2.971406 10.154755 4.811138 4 8 0 2.745303 5.923762 5.047992 5 1 0 1.798614 5.737172 4.995725 6 7 0 5.143334 6.097602 1.608035 7 7 0 4.904029 8.155711 2.515016 8 7 0 4.750547 7.200100 3.456650 9 7 0 1.891736 7.720059 8.748353 10 7 0 -0.117095 9.163166 15.934890 11 6 0 5.137812 7.444163 1.428362 12 6 0 4.891386 5.983087 2.897814 13 6 0 4.430253 7.545448 4.817265 14 6 0 2.935058 7.315247 5.140263 15 6 0 2.024676 8.095442 4.133443 16 6 0 1.202130 7.392424 3.247958 17 6 0 0.435223 8.101057 2.335388 18 6 0 0.406708 9.497960 2.326261 19 6 0 1.253131 10.175425 3.178918 20 6 0 2.059726 9.487345 4.041067 21 6 0 2.584422 7.837526 6.475200 22 6 0 2.216597 7.116235 7.597410 23 6 0 1.753628 5.498228 9.345096 24 6 0 1.639251 6.840777 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062260 6.429264 12.132883 27 6 0 0.706649 6.900058 13.386425 28 6 0 0.548781 8.276649 13.592384 29 6 0 0.751065 9.173223 12.534586 30 6 0 1.105970 8.692031 11.285525 31 6 0 0.181535 8.766089 14.884560 32 1 0 5.317197 7.915496 0.471511 33 1 0 4.802878 5.067294 3.464008 34 1 0 1.185817 6.309778 3.205627 35 1 0 -0.324344 9.998869 1.692540 36 1 0 2.602149 8.914918 6.603878 37 1 0 1.589007 4.616061 9.948803 38 1 0 1.185127 5.360345 11.995483 39 1 0 0.551947 6.208745 14.207486 40 1 0 0.628550 10.238484 12.697434 41 1 0 1.264150 9.377131 10.460256 42 1 0 4.686268 8.593304 4.959631 43 1 0 5.020462 6.926665 5.497967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042316 0.000000 3 F 5.671358 5.439233 0.000000 4 O 2.790476 4.945397 4.243645 0.000000 5 H 2.783327 4.440114 4.574336 0.966317 0.000000 6 N 6.829171 5.649099 5.606927 4.196913 4.774255 7 N 6.505902 5.404075 3.606021 4.007201 4.652617 8 N 5.305540 5.470403 3.705397 2.860491 3.636319 9 N 2.600030 7.603431 4.753430 4.200944 4.245319 10 N 9.344719 14.553237 11.587060 11.713736 11.622079 11 C 7.256782 5.487672 4.846008 4.597547 5.175919 12 C 5.563027 5.611782 4.974931 3.038496 3.745256 13 C 4.272391 5.825700 2.989441 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522386 3.618717 2.365658 2.464121 2.521125 16 C 5.018644 2.345366 3.633778 2.788992 2.479988 17 C 6.300573 1.344003 4.096247 4.175561 3.811061 18 C 7.038014 2.371358 3.630932 5.064755 4.817361 19 C 6.694987 3.613778 2.370029 4.878181 4.826637 20 C 5.540086 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800701 2.878960 2.392759 2.686601 22 C 1.770634 6.631856 4.191139 2.863748 2.974103 23 C 1.687802 8.354625 6.612337 4.430530 4.356162 24 C 2.559169 8.494022 6.076746 4.895022 4.861297 25 C 3.990339 9.714189 7.079216 6.353916 6.296958 26 C 4.679363 10.781720 8.433983 7.299578 7.208345 27 C 6.057570 11.954916 9.447630 8.639370 8.540991 28 C 6.762156 12.167168 9.300896 9.130575 9.050611 29 C 6.313045 11.238866 8.095985 8.401492 8.350942 30 C 5.004747 9.986160 6.894716 7.018371 6.983733 31 C 8.186201 13.474030 10.544459 10.555084 10.467968 32 H 8.300985 5.779265 5.417507 5.614786 6.131398 33 H 5.001393 5.995313 5.572370 2.734256 3.438095 34 H 4.727605 2.553019 4.533193 2.444446 1.976828 35 H 8.020781 2.594916 4.540035 6.106414 5.794829 36 H 3.758283 6.093420 2.210761 3.374653 3.651013 37 H 2.421034 9.118058 7.680088 5.202408 5.082697 38 H 4.390399 10.814117 8.819976 7.142774 7.036688 39 H 6.744478 12.806786 10.474547 9.422758 9.307691 40 H 7.148226 11.600362 8.227372 9.033904 8.997065 41 H 4.957533 9.324376 5.952475 6.588791 6.587568 42 H 4.934992 6.228731 2.323991 3.301758 4.061692 43 H 3.925797 6.718711 3.884705 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011829 6.936728 6.036992 0.000000 10 N 15.566907 14.363832 13.537136 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012203 15.524445 12 C 1.319137 2.206125 1.346571 6.800278 14.323517 13 C 3.592200 2.428422 1.439835 4.682736 12.120107 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482753 3.303575 2.947890 4.632060 12.041652 16 C 4.460830 3.850177 3.559748 5.553130 12.877661 17 C 5.168094 4.472749 4.548734 6.587315 13.652092 18 C 5.874855 4.697144 5.042508 6.827116 13.622821 19 C 5.850640 4.224815 4.600175 6.120069 12.869228 20 C 5.188318 3.491724 3.579602 5.030911 12.095730 21 C 5.767553 4.600530 3.769622 2.379251 9.926795 22 C 6.743591 5.842390 4.855288 1.339705 8.896608 23 C 8.468263 7.977295 6.822879 2.304714 7.768962 24 C 8.874413 8.025366 7.009404 1.339942 6.856458 25 C 10.296604 9.332820 8.372380 2.436479 5.385724 26 C 11.293255 10.499675 9.459105 3.716076 4.829116 27 C 12.611843 11.721015 10.725836 4.856803 3.506407 28 C 13.018555 11.903398 11.024830 5.057465 2.591649 29 C 12.171319 10.893770 10.114247 4.212883 3.509397 30 C 10.802092 9.572603 8.763565 2.828321 4.830575 31 C 14.422427 13.254438 12.406664 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590615 14.018032 34 H 4.273087 4.208267 3.682797 5.762727 13.110055 35 H 6.717330 5.604425 6.058029 7.738766 14.268353 36 H 6.273224 4.753298 4.178667 2.555611 9.722330 37 H 9.186763 8.875792 7.669461 3.341785 7.708450 38 H 11.140468 10.560471 9.434436 4.075708 5.628158 39 H 13.410421 12.627160 11.584106 5.820759 3.487140 40 H 12.669055 11.238296 10.564787 4.851118 3.491907 41 H 10.206136 8.824252 8.120648 2.463811 5.650243 42 H 4.203646 2.493001 2.050390 4.788150 11.993888 43 H 3.979198 3.228329 2.077160 4.580765 11.845919 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769196 2.560645 1.565626 0.000000 16 C 4.336266 3.964775 3.592620 2.567064 1.398178 17 C 4.834103 4.965834 4.735893 3.838489 2.399875 18 C 5.235232 5.726547 5.119211 4.367539 2.801926 19 C 5.061124 5.558022 4.437912 3.854396 2.415105 20 C 4.524978 4.648133 3.161146 2.586977 1.395406 21 C 5.669666 4.643137 2.498230 1.475729 2.421500 22 C 6.833607 5.524918 3.579623 2.567754 3.604822 23 C 8.826893 7.186658 5.644173 4.730534 5.829263 24 C 9.026530 7.612847 5.691732 4.790217 5.745889 25 C 10.389371 9.037840 7.010298 6.158537 7.019355 26 C 11.498996 10.007386 8.130653 7.293083 8.227602 27 C 12.764267 11.329776 9.365482 8.552038 9.422516 28 C 13.027496 11.768282 9.623055 8.834984 9.575106 29 C 12.065712 10.962965 8.703053 7.930820 8.565215 30 C 10.722714 9.592781 7.362330 6.557845 7.235483 31 C 14.400744 13.176110 10.995090 10.229279 10.928562 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369255 4.163679 34 H 4.479260 3.732656 3.827613 2.795287 2.180165 35 H 6.035848 6.692012 6.195916 5.450901 3.885736 36 H 5.947997 5.250824 2.899897 2.193614 2.666095 37 H 9.653501 7.905119 6.556422 5.676223 6.790752 38 H 11.473014 9.843360 8.175105 7.340159 8.366437 39 H 13.633138 12.115707 10.247161 9.440238 10.354463 40 H 12.455266 11.502727 9.154369 8.424733 8.937771 41 H 10.015824 9.048033 6.724777 5.945218 6.499976 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379281 0.000000 20 C 2.398580 2.733157 2.381835 1.366510 0.000000 21 C 3.538918 4.671890 4.971235 4.254831 2.987008 22 C 4.474724 5.641990 6.060802 5.459851 4.277189 23 C 6.408371 7.592689 8.190000 7.755541 6.643754 24 C 6.517571 7.594737 7.959701 7.358787 6.286148 25 C 7.820597 8.806852 9.050471 8.391023 7.397358 26 C 8.938073 9.958865 10.296431 9.707916 8.707714 27 C 10.162502 11.119419 11.365134 10.734052 9.790842 28 C 10.402686 11.258938 11.333018 10.608569 9.745584 29 C 9.466582 10.260261 10.219293 9.422580 8.599485 30 C 8.142525 8.994671 9.022577 8.242523 7.350126 31 C 11.761764 12.569342 12.581622 11.838775 11.028561 32 H 4.991597 5.228972 5.482444 5.380889 5.081688 33 H 4.291654 5.436351 6.344413 6.226956 5.233997 34 H 1.083596 2.128236 3.397764 3.866325 3.399795 35 H 3.397500 2.142868 1.089472 2.174608 3.385413 36 H 3.942112 4.855713 4.843336 3.890897 2.681398 37 H 7.263552 8.452249 9.128741 8.766452 7.671527 38 H 8.980470 10.069325 10.546073 10.045966 9.003877 39 H 11.042423 12.022529 12.328972 11.741189 10.787896 40 H 9.885427 10.581965 10.399944 9.539194 8.805974 41 H 7.480652 8.266134 8.179956 7.324976 6.469241 42 H 4.063393 5.019995 5.105652 4.178573 2.922635 43 H 4.456359 5.692585 6.161007 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794579 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025741 4.730216 3.019366 2.507698 1.400912 27 C 7.222873 5.986599 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216390 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421081 30 C 5.104432 4.161589 3.792769 2.477749 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596850 7.812232 9.863200 10.017686 11.360721 33 H 4.654354 5.288858 6.638586 7.237680 8.683229 34 H 3.870428 4.582645 6.218850 6.559059 7.926913 35 H 6.000514 7.045101 9.117859 8.853725 9.880142 36 H 1.085194 2.090697 4.461842 3.871137 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941247 38 H 6.210312 4.846662 2.714177 2.746279 2.166531 39 H 8.159175 6.876606 5.058825 4.653252 3.404733 40 H 6.950268 6.187130 5.913882 4.624603 3.405423 41 H 4.471484 3.770238 4.065594 2.666618 2.148207 42 H 2.699242 3.903701 6.116549 5.923462 7.116787 43 H 2.778299 3.507885 5.245287 5.415550 6.729248 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715933 2.449944 1.429735 2.452040 3.716600 32 H 12.502039 13.750755 13.965154 12.959523 11.631008 33 H 9.539213 10.890017 11.444706 10.749476 9.379871 34 H 8.928910 10.209146 10.590519 9.768204 8.424147 35 H 11.120500 12.141356 12.055483 10.926490 9.786674 36 H 6.254569 7.324993 7.311834 6.218242 4.919965 37 H 2.887105 4.220479 5.268553 5.306237 4.316675 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409747 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322983 9.471816 9.578282 8.555821 7.269471 43 H 7.741891 8.990965 9.345478 8.531634 7.206635 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863394 4.163150 0.000000 34 H 11.976624 5.207881 3.833231 0.000000 35 H 13.259150 6.136639 7.331230 4.263732 0.000000 36 H 8.628512 6.780580 5.431961 4.510084 5.818982 37 H 6.600410 10.705360 7.251561 6.964313 10.039991 38 H 4.577451 12.506188 9.271465 8.840983 11.399344 39 H 2.671262 14.638908 11.610153 11.020567 13.105603 40 H 2.674189 13.298605 11.376396 10.287841 11.048671 41 H 4.595639 10.878355 8.946775 7.876828 8.932117 42 H 10.900765 4.582655 3.831870 4.532569 6.144569 43 H 10.719460 5.131384 2.764343 4.509975 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611531 2.214944 0.000000 39 H 8.327158 4.663531 2.452277 0.000000 40 H 6.540516 6.331595 4.959713 4.304059 0.000000 41 H 4.107984 4.799470 4.300900 4.958593 2.480097 42 H 2.674048 7.092483 8.497836 10.406803 8.890741 43 H 3.320305 6.076489 7.705898 9.815232 9.060318 41 42 43 41 H 0.000000 42 H 6.525500 0.000000 43 H 6.688720 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169519 0.0584899 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4939541354 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1777. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2613 2479. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1777. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3180 1091. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000892 0.000000043 0.000000080 2 9 -0.000001164 -0.000001309 0.000000628 3 9 -0.000001320 -0.000000071 -0.000000550 4 8 0.000000100 -0.000000052 0.000000047 5 1 0.000000097 -0.000000302 0.000000307 6 7 -0.000000782 0.000000251 -0.000000497 7 7 -0.000001158 0.000000333 -0.000000702 8 7 -0.000000679 0.000000381 -0.000000583 9 7 0.000000370 0.000000250 0.000000070 10 7 0.000001589 0.000000337 0.000000374 11 6 -0.000001217 0.000000335 -0.000000632 12 6 -0.000000427 0.000000338 -0.000000426 13 6 -0.000000461 0.000000438 -0.000000534 14 6 -0.000000296 -0.000000044 -0.000000251 15 6 -0.000000892 -0.000000132 -0.000000152 16 6 -0.000000800 -0.000000687 0.000000234 17 6 -0.000001150 -0.000000923 0.000000363 18 6 -0.000001468 -0.000000769 0.000000336 19 6 -0.000001620 -0.000001441 -0.000000077 20 6 -0.000001273 -0.000000043 -0.000000244 21 6 -0.000000123 0.000000136 -0.000000209 22 6 0.000000281 0.000000057 0.000000060 23 6 0.000001132 0.000000151 0.000000476 24 6 0.000000849 0.000000083 0.000000291 25 6 0.000001031 0.000000192 0.000000235 26 6 0.000001539 0.000000263 0.000000409 27 6 0.000001696 0.000000293 0.000000406 28 6 0.000001319 0.000000293 0.000000288 29 6 0.000000797 0.000000197 0.000000162 30 6 0.000000650 0.000000195 0.000000142 31 6 0.000001482 0.000000282 0.000000278 32 1 -0.000001565 0.000000215 -0.000000760 33 1 -0.000000040 0.000000400 -0.000000327 34 1 -0.000000460 -0.000000714 0.000000366 35 1 -0.000001877 -0.000001357 0.000000326 36 1 -0.000000467 0.000000157 -0.000000230 37 1 0.000001561 0.000000103 0.000000498 38 1 0.000001826 0.000000250 0.000000465 39 1 0.000002076 0.000000328 0.000000529 40 1 0.000000535 0.000000183 0.000000052 41 1 0.000000283 0.000000141 -0.000000014 42 1 -0.000000750 0.000000543 -0.000000678 43 1 -0.000000118 0.000000676 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000059 Search for a local minimum. Step number 63 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 63 DE= 2.50D-11 DEPred=-3.01D-11 R=-8.31D-01 Trust test=-8.31D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00066 0.00274 0.00433 0.00488 0.00656 Eigenvalues --- 0.01163 0.01504 0.01540 0.01694 0.01799 Eigenvalues --- 0.01831 0.01836 0.01951 0.02043 0.02073 Eigenvalues --- 0.02075 0.02100 0.02138 0.02143 0.02178 Eigenvalues --- 0.02180 0.02194 0.02211 0.02217 0.02264 Eigenvalues --- 0.02315 0.02400 0.02487 0.02490 0.02527 Eigenvalues --- 0.02602 0.03432 0.04431 0.04753 0.05043 Eigenvalues --- 0.05533 0.06302 0.06568 0.07103 0.07315 Eigenvalues --- 0.07760 0.08369 0.09371 0.12090 0.12755 Eigenvalues --- 0.15297 0.15723 0.15843 0.15942 0.15954 Eigenvalues --- 0.15992 0.16004 0.16006 0.16040 0.16168 Eigenvalues --- 0.16241 0.16506 0.18934 0.21047 0.22029 Eigenvalues --- 0.22551 0.22933 0.22993 0.23622 0.23708 Eigenvalues --- 0.23888 0.24247 0.24652 0.24858 0.24993 Eigenvalues --- 0.25054 0.25228 0.25690 0.25884 0.26348 Eigenvalues --- 0.27487 0.29016 0.32073 0.33514 0.34301 Eigenvalues --- 0.34358 0.34836 0.34965 0.35237 0.35328 Eigenvalues --- 0.35371 0.35402 0.35450 0.35564 0.35768 Eigenvalues --- 0.35849 0.35992 0.36368 0.37142 0.40193 Eigenvalues --- 0.40645 0.40980 0.41287 0.41974 0.42493 Eigenvalues --- 0.43415 0.44406 0.44936 0.45560 0.45839 Eigenvalues --- 0.46422 0.46667 0.46837 0.47638 0.48804 Eigenvalues --- 0.49626 0.51153 0.51733 0.52391 0.52537 Eigenvalues --- 0.53506 0.54398 0.55292 0.56736 0.57140 Eigenvalues --- 0.60116 0.66774 1.27053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.50798849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.79654 0.20346 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 -0.00000 0.00000 0.00000 3.18949 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 0.00000 1.82607 R6 2.65958 -0.00000 -0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 -0.00000 0.00000 0.00000 2.56721 R8 2.49281 -0.00000 -0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 -0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 -0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 0.00000 0.00000 -0.00000 0.00000 2.53168 R14 2.53212 0.00000 -0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 -0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 -0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95860 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 -0.00000 -0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 -0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 -0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 -0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.327174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196432 5.350187 7.723158 2 9 0 -0.349427 7.412057 1.489254 3 9 0 2.971410 10.154755 4.811137 4 8 0 2.745299 5.923763 5.047991 5 1 0 1.798609 5.737174 4.995726 6 7 0 5.143332 6.097599 1.608035 7 7 0 4.904031 8.155708 2.515018 8 7 0 4.750546 7.200097 3.456651 9 7 0 1.891735 7.720059 8.748354 10 7 0 -0.117094 9.163165 15.934892 11 6 0 5.137813 7.444161 1.428363 12 6 0 4.891382 5.983084 2.897814 13 6 0 4.430252 7.545444 4.817265 14 6 0 2.935056 7.315247 5.140263 15 6 0 2.024677 8.095444 4.133442 16 6 0 1.202130 7.392428 3.247956 17 6 0 0.435225 8.101062 2.335385 18 6 0 0.406713 9.497965 2.326258 19 6 0 1.253138 10.175427 3.178916 20 6 0 2.059730 9.487347 4.041065 21 6 0 2.584420 7.837526 6.475200 22 6 0 2.216595 7.116235 7.597410 23 6 0 1.753626 5.498228 9.345096 24 6 0 1.639251 6.840776 9.727414 25 6 0 1.264652 7.316665 11.067938 26 6 0 1.062275 6.429265 12.132888 27 6 0 0.706664 6.900058 13.386429 28 6 0 0.548782 8.276648 13.592385 29 6 0 0.751050 9.173221 12.534584 30 6 0 1.105955 8.692029 11.285522 31 6 0 0.181536 8.766088 14.884561 32 1 0 5.317199 7.915493 0.471512 33 1 0 4.802873 5.067291 3.464008 34 1 0 1.185815 6.309782 3.205626 35 1 0 -0.324336 9.998876 1.692536 36 1 0 2.602148 8.914918 6.603878 37 1 0 1.589004 4.616061 9.948803 38 1 0 1.185155 5.360346 11.995490 39 1 0 0.551974 6.208747 14.207494 40 1 0 0.628524 10.238482 12.697429 41 1 0 1.264124 9.377129 10.460250 42 1 0 4.686269 8.593300 4.959633 43 1 0 5.020459 6.926661 5.497968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042319 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790476 4.945397 4.243645 0.000000 5 H 2.783326 4.440116 4.574337 0.966317 0.000000 6 N 6.829170 5.649098 5.606927 4.196913 4.774257 7 N 6.505902 5.404074 3.606020 4.007201 4.652619 8 N 5.305539 5.470403 3.705397 2.860491 3.636321 9 N 2.600030 7.603433 4.753432 4.200944 4.245317 10 N 9.344719 14.553240 11.587062 11.713736 11.622077 11 C 7.256781 5.487671 4.846007 4.597547 5.175921 12 C 5.563026 5.611781 4.974931 3.038496 3.745258 13 C 4.272390 5.825700 2.989441 2.349926 3.198005 14 C 3.328418 4.911931 2.858751 1.407391 1.950055 15 C 4.522388 3.618717 2.365658 2.464122 2.521126 16 C 5.018647 2.345366 3.633778 2.788992 2.479990 17 C 6.300576 1.344003 4.096247 4.175561 3.811062 18 C 7.038017 2.371358 3.630932 5.064755 4.817363 19 C 6.694989 3.613777 2.370029 4.878180 4.826637 20 C 5.540088 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800701 2.878961 2.392759 2.686600 22 C 1.770634 6.631858 4.191141 2.863748 2.974102 23 C 1.687803 8.354629 6.612339 4.430531 4.356161 24 C 2.559170 8.494025 6.076749 4.895023 4.861296 25 C 3.990339 9.714192 7.079218 6.353916 6.296957 26 C 4.679363 10.781731 8.433985 7.299579 7.208346 27 C 6.057570 11.954925 9.447632 8.639371 8.540992 28 C 6.762156 12.167171 9.300899 9.130576 9.050610 29 C 6.313045 11.238864 8.095988 8.401492 8.350938 30 C 5.004746 9.986157 6.894719 7.018371 6.983729 31 C 8.186201 13.474033 10.544461 10.555084 10.467966 32 H 8.300984 5.779264 5.417506 5.614786 6.131400 33 H 5.001392 5.995312 5.572370 2.734256 3.438096 34 H 4.727607 2.553019 4.533193 2.444445 1.976829 35 H 8.020784 2.594916 4.540035 6.106414 5.794831 36 H 3.758284 6.093420 2.210762 3.374654 3.651011 37 H 2.421035 9.118063 7.680091 5.202409 5.082696 38 H 4.390400 10.814132 8.819977 7.142775 7.036691 39 H 6.744478 12.806799 10.474549 9.422759 9.307693 40 H 7.148225 11.600355 8.227376 9.033904 8.997060 41 H 4.957533 9.324367 5.952479 6.588791 6.587562 42 H 4.934991 6.228731 2.323991 3.301758 4.061692 43 H 3.925795 6.718710 3.884705 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011829 6.936728 6.036992 0.000000 10 N 15.566907 14.363832 13.537135 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012203 15.524445 12 C 1.319137 2.206125 1.346571 6.800278 14.323517 13 C 3.592200 2.428422 1.439835 4.682736 12.120107 14 C 4.340021 3.387499 2.478672 3.777659 11.369012 15 C 4.482753 3.303575 2.947890 4.632062 12.041654 16 C 4.460829 3.850177 3.559748 5.553132 12.877663 17 C 5.168092 4.472748 4.548734 6.587318 13.652095 18 C 5.874853 4.697143 5.042507 6.827119 13.622826 19 C 5.850638 4.224813 4.600173 6.120072 12.869232 20 C 5.188317 3.491723 3.579601 5.030913 12.095733 21 C 5.767553 4.600530 3.769622 2.379252 9.926795 22 C 6.743591 5.842390 4.855288 1.339705 8.896608 23 C 8.468262 7.977294 6.822879 2.304714 7.768961 24 C 8.874413 8.025365 7.009403 1.339942 6.856458 25 C 10.296604 9.332820 8.372379 2.436479 5.385724 26 C 11.293252 10.499672 9.459101 3.716076 4.829116 27 C 12.611841 11.721012 10.725833 4.856803 3.506407 28 C 13.018555 11.903398 11.024830 5.057465 2.591649 29 C 12.171321 10.893773 10.114249 4.212883 3.509397 30 C 10.802094 9.572605 8.763568 2.828321 4.830575 31 C 14.422427 13.254438 12.406664 6.455386 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133461 6.590615 14.018031 34 H 4.273086 4.208267 3.682796 5.762728 13.110056 35 H 6.717328 5.604424 6.058028 7.738769 14.268359 36 H 6.273225 4.753298 4.178667 2.555612 9.722331 37 H 9.186763 8.875791 7.669461 3.341785 7.708449 38 H 11.140464 10.560466 9.434430 4.075708 5.628158 39 H 13.410417 12.627156 11.584101 5.820759 3.487140 40 H 12.669059 11.238300 10.564791 4.851118 3.491907 41 H 10.206139 8.824257 8.120653 2.463812 5.650243 42 H 4.203646 2.493001 2.050390 4.788149 11.993888 43 H 3.979198 3.228329 2.077160 4.580764 11.845918 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175312 3.769196 2.560645 1.565626 0.000000 16 C 4.336265 3.964774 3.592620 2.567064 1.398178 17 C 4.834102 4.965833 4.735893 3.838490 2.399875 18 C 5.235230 5.726546 5.119211 4.367540 2.801926 19 C 5.061122 5.558020 4.437911 3.854395 2.415103 20 C 4.524977 4.648132 3.161146 2.586977 1.395405 21 C 5.669666 4.643137 2.498230 1.475729 2.421501 22 C 6.833607 5.524918 3.579623 2.567754 3.604824 23 C 8.826893 7.186658 5.644171 4.730534 5.829266 24 C 9.026530 7.612846 5.691731 4.790217 5.745891 25 C 10.389371 9.037839 7.010298 6.158537 7.019357 26 C 11.498994 10.007383 8.130649 7.293084 8.227606 27 C 12.764265 11.329773 9.365479 8.552039 9.422520 28 C 13.027496 11.768282 9.623055 8.834985 9.575108 29 C 12.065714 10.962967 8.703056 7.930821 8.565215 30 C 10.722716 9.592783 7.362333 6.557846 7.235483 31 C 14.400744 13.176110 10.995090 10.229279 10.928564 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369255 4.163679 34 H 4.479260 3.732655 3.827612 2.795286 2.180165 35 H 6.035846 6.692010 6.195916 5.450901 3.885735 36 H 5.947998 5.250824 2.899898 2.193615 2.666096 37 H 9.653501 7.905119 6.556421 5.676224 6.790754 38 H 11.473010 9.843355 8.175098 7.340159 8.366443 39 H 13.633134 12.115703 10.247155 9.440238 10.354468 40 H 12.455270 11.502731 9.154373 8.424734 8.937770 41 H 10.015828 9.048037 6.724783 5.945219 6.499974 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366509 0.000000 21 C 3.538919 4.671891 4.971236 4.254831 2.987009 22 C 4.474726 5.641992 6.060805 5.459853 4.277191 23 C 6.408375 7.592693 8.190004 7.755544 6.643757 24 C 6.517574 7.594741 7.959705 7.358791 6.286151 25 C 7.820599 8.806856 9.050475 8.391026 7.397361 26 C 8.938079 9.958873 10.296440 9.707923 8.707719 27 C 10.162507 11.119428 11.365143 10.734058 9.790846 28 C 10.402688 11.258942 11.333023 10.608573 9.745586 29 C 9.466581 10.260260 10.219293 9.422581 8.599486 30 C 8.142523 8.994669 9.022577 8.242524 7.350127 31 C 11.761766 12.569345 12.581627 11.838780 11.028564 32 H 4.991596 5.228970 5.482442 5.380886 5.081687 33 H 4.291654 5.436350 6.344412 6.226953 5.233997 34 H 1.083596 2.128236 3.397764 3.866323 3.399795 35 H 3.397500 2.142869 1.089472 2.174608 3.385414 36 H 3.942111 4.855713 4.843337 3.890897 2.681399 37 H 7.263556 8.452253 9.128746 8.766455 7.671530 38 H 8.980479 10.069337 10.546085 10.045975 9.003882 39 H 11.042431 12.022540 12.328984 11.741198 10.787901 40 H 9.885423 10.581960 10.399940 9.539193 8.805974 41 H 7.480647 8.266127 8.179950 7.324973 6.469240 42 H 4.063393 5.019995 5.105652 4.178573 2.922634 43 H 4.456359 5.692585 6.161007 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025741 4.730216 3.019367 2.507698 1.400912 27 C 7.222873 5.986599 4.403820 3.776457 2.420808 28 C 7.415590 6.329920 5.216390 4.264839 2.794077 29 C 6.470043 5.545692 4.968256 3.756249 2.421082 30 C 5.104433 4.161589 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596850 7.812232 9.863200 10.017686 11.360721 33 H 4.654354 5.288857 6.638585 7.237680 8.683228 34 H 3.870428 4.582646 6.218853 6.559060 7.926915 35 H 6.000515 7.045104 9.117864 8.853730 9.880147 36 H 1.085194 2.090698 4.461842 3.871138 4.926575 37 H 4.840931 3.489096 1.081564 2.236269 2.941247 38 H 6.210311 4.846661 2.714177 2.746279 2.166531 39 H 8.159175 6.876606 5.058826 4.653252 3.404733 40 H 6.950270 6.187131 5.913881 4.624604 3.405423 41 H 4.471486 3.770238 4.065594 2.666618 2.148207 42 H 2.699242 3.903700 6.116547 5.923461 7.116786 43 H 2.778299 3.507883 5.245285 5.415548 6.729246 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715933 2.449944 1.429735 2.452040 3.716600 32 H 12.502037 13.750753 13.965154 12.959525 11.631010 33 H 9.539209 10.890014 11.444705 10.749478 9.379873 34 H 8.928916 10.209151 10.590521 9.768201 8.424144 35 H 11.120511 12.141366 12.055489 10.926489 9.786673 36 H 6.254569 7.324993 7.311835 6.218243 4.919966 37 H 2.887105 4.220479 5.268553 5.306236 4.316674 38 H 1.084695 2.129408 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409747 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322978 9.471812 9.578281 8.555824 7.269475 43 H 7.741885 8.990959 9.345477 8.531638 7.206639 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863393 4.163150 0.000000 34 H 11.976625 5.207881 3.833230 0.000000 35 H 13.259156 6.136637 7.331229 4.263732 0.000000 36 H 8.628512 6.780580 5.431962 4.510083 5.818982 37 H 6.600409 10.705360 7.251560 6.964316 10.039996 38 H 4.577451 12.506184 9.271459 8.840992 11.399359 39 H 2.671262 14.638905 11.610149 11.020575 13.105616 40 H 2.674189 13.298608 11.376399 10.287836 11.048666 41 H 4.595639 10.878358 8.946779 7.876822 8.932110 42 H 10.900765 4.582655 3.831870 4.532568 6.144569 43 H 10.719459 5.131384 2.764343 4.509975 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611530 2.214946 0.000000 39 H 8.327158 4.663532 2.452277 0.000000 40 H 6.540518 6.331594 4.959713 4.304059 0.000000 41 H 4.107986 4.799469 4.300900 4.958593 2.480097 42 H 2.674049 7.092482 8.497828 10.406797 8.890748 43 H 3.320306 6.076487 7.705887 9.815223 9.060325 41 42 43 41 H 0.000000 42 H 6.525508 0.000000 43 H 6.688729 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169519 0.0584899 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4938557533 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000011 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2480. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2480. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2495 1709. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 4 cycles NFock= 4 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 0.000000836 0.000000148 0.000000316 2 9 -0.000001210 -0.000001376 0.000000561 3 9 -0.000001169 0.000000045 -0.000000411 4 8 0.000000048 0.000000014 0.000000058 5 1 0.000000113 -0.000000341 0.000000283 6 7 -0.000000747 0.000000297 -0.000000571 7 7 -0.000001185 0.000000281 -0.000000660 8 7 -0.000000656 0.000000386 -0.000000553 9 7 0.000000398 0.000000111 0.000000006 10 7 0.000001595 0.000000326 0.000000341 11 6 -0.000001207 0.000000253 -0.000000678 12 6 -0.000000459 0.000000422 -0.000000412 13 6 -0.000000473 0.000000430 -0.000000475 14 6 -0.000000331 0.000000062 -0.000000150 15 6 -0.000000746 -0.000000473 0.000000043 16 6 -0.000000747 -0.000000687 0.000000251 17 6 -0.000001181 -0.000001038 0.000000353 18 6 -0.000001652 -0.000001103 0.000000135 19 6 -0.000001618 -0.000000432 -0.000000085 20 6 -0.000001247 -0.000000468 -0.000000185 21 6 -0.000000196 0.000000060 -0.000000081 22 6 0.000000297 0.000000083 0.000000035 23 6 0.000001192 0.000000121 0.000000240 24 6 0.000000864 0.000000183 0.000000170 25 6 0.000001028 0.000000218 0.000000236 26 6 0.000001525 0.000000232 0.000000404 27 6 0.000001654 0.000000385 0.000000442 28 6 0.000001318 0.000000252 0.000000317 29 6 0.000000811 0.000000166 0.000000223 30 6 0.000000681 0.000000192 0.000000117 31 6 0.000001498 0.000000262 0.000000224 32 1 -0.000001566 0.000000214 -0.000000760 33 1 -0.000000038 0.000000399 -0.000000321 34 1 -0.000000477 -0.000000687 0.000000367 35 1 -0.000001930 -0.000001307 0.000000289 36 1 -0.000000460 0.000000066 -0.000000250 37 1 0.000001579 0.000000181 0.000000454 38 1 0.000001809 0.000000272 0.000000459 39 1 0.000002066 0.000000338 0.000000494 40 1 0.000000554 0.000000177 0.000000046 41 1 0.000000295 0.000000123 0.000000010 42 1 -0.000000738 0.000000516 -0.000000692 43 1 -0.000000128 0.000000698 -0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000031 Search for a local minimum. Step number 64 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 64 DE= 2.27D-12 DEPred=-3.33D-12 R=-6.83D-01 Trust test=-6.83D-01 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00074 0.00260 0.00418 0.00466 0.00643 Eigenvalues --- 0.01158 0.01512 0.01544 0.01693 0.01796 Eigenvalues --- 0.01810 0.01832 0.01892 0.02040 0.02072 Eigenvalues --- 0.02075 0.02110 0.02138 0.02143 0.02179 Eigenvalues --- 0.02180 0.02196 0.02211 0.02217 0.02280 Eigenvalues --- 0.02331 0.02402 0.02486 0.02494 0.02530 Eigenvalues --- 0.02583 0.03438 0.04421 0.04768 0.05046 Eigenvalues --- 0.05532 0.06287 0.06556 0.07112 0.07323 Eigenvalues --- 0.07764 0.08376 0.09355 0.12152 0.12727 Eigenvalues --- 0.15227 0.15719 0.15819 0.15939 0.15952 Eigenvalues --- 0.15994 0.16005 0.16006 0.16038 0.16174 Eigenvalues --- 0.16240 0.16472 0.18900 0.20920 0.22031 Eigenvalues --- 0.22555 0.22959 0.23005 0.23599 0.23704 Eigenvalues --- 0.23870 0.24268 0.24644 0.24814 0.24948 Eigenvalues --- 0.25045 0.25243 0.25675 0.25884 0.26400 Eigenvalues --- 0.27486 0.29005 0.32198 0.33512 0.34342 Eigenvalues --- 0.34347 0.34827 0.34963 0.35240 0.35327 Eigenvalues --- 0.35366 0.35390 0.35448 0.35567 0.35766 Eigenvalues --- 0.35841 0.35993 0.36284 0.37036 0.40187 Eigenvalues --- 0.40585 0.40810 0.41359 0.41940 0.42490 Eigenvalues --- 0.43374 0.44381 0.44831 0.45591 0.45850 Eigenvalues --- 0.46415 0.46652 0.46773 0.47456 0.48944 Eigenvalues --- 0.49407 0.51040 0.51636 0.52347 0.52417 Eigenvalues --- 0.53608 0.54490 0.55168 0.56703 0.57156 Eigenvalues --- 0.60058 0.66716 1.27042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.38452778D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34541 0.65459 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 -0.00000 0.00000 -0.00000 3.34601 R2 3.18949 -0.00000 -0.00000 0.00000 -0.00000 3.18949 R3 2.53980 0.00000 0.00000 -0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 -0.00000 0.00000 2.58389 R5 1.82607 0.00000 -0.00000 0.00000 0.00000 1.82607 R6 2.65958 -0.00000 -0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 -0.00000 0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 0.00000 2.49281 R9 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 -0.00000 0.00000 2.49399 R11 2.54465 -0.00000 -0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 0.00000 2.72089 R13 2.53168 -0.00000 -0.00000 0.00000 -0.00000 2.53167 R14 2.53212 -0.00000 -0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 -0.00000 0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92324 0.00000 -0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 -0.00000 -0.00000 0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 -0.00000 0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 -0.00000 0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 -0.00000 0.00000 2.63693 R25 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 0.00000 0.00000 -0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 -0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 -0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 -0.00000 0.00000 2.58233 R31 2.61501 -0.00000 -0.00000 0.00000 0.00000 2.61501 R32 2.05072 -0.00000 -0.00000 0.00000 -0.00000 2.05072 R33 2.64675 0.00000 0.00000 -0.00000 0.00000 2.64675 R34 2.04386 -0.00000 -0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 -0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 -0.00000 0.00000 0.00000 2.64734 R37 2.64842 -0.00000 -0.00000 0.00000 0.00000 2.64842 R38 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 -0.00000 0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 -0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 -0.00000 0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 -0.00000 0.00000 -0.00000 0.00000 2.61688 R45 2.04956 -0.00000 -0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 A1 1.55455 -0.00000 -0.00000 0.00000 0.00000 1.55455 A2 1.90344 0.00000 0.00000 -0.00000 0.00000 1.90344 A3 1.78706 -0.00000 -0.00000 0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 -0.00000 0.00000 1.78519 A5 1.91591 -0.00000 -0.00000 0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 -0.00000 0.00000 2.11123 A7 2.25520 0.00000 -0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 -0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 -0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 -0.00000 0.00000 1.92548 A13 2.21639 -0.00000 -0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 -0.00000 0.00000 -0.00000 2.14132 A15 1.95696 0.00000 -0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 -0.00000 0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 -0.00000 0.00000 -0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 -0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 -0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 -0.00000 0.00000 0.00000 3.14131 D97 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00127 D100 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 -0.00000 -0.00000 0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00003 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 0.000006 0.000004 NO Predicted change in Energy=-2.803456D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196435 5.350187 7.723158 2 9 0 -0.349428 7.412052 1.489257 3 9 0 2.971408 10.154755 4.811137 4 8 0 2.745302 5.923762 5.047992 5 1 0 1.798612 5.737173 4.995727 6 7 0 5.143333 6.097602 1.608034 7 7 0 4.904029 8.155710 2.515016 8 7 0 4.750547 7.200099 3.456650 9 7 0 1.891736 7.720058 8.748353 10 7 0 -0.117095 9.163167 15.934890 11 6 0 5.137812 7.444163 1.428362 12 6 0 4.891385 5.983087 2.897813 13 6 0 4.430253 7.545446 4.817265 14 6 0 2.935057 7.315247 5.140263 15 6 0 2.024677 8.095442 4.133443 16 6 0 1.202130 7.392425 3.247957 17 6 0 0.435223 8.101059 2.335387 18 6 0 0.406710 9.497962 2.326260 19 6 0 1.253134 10.175425 3.178917 20 6 0 2.059728 9.487345 4.041066 21 6 0 2.584422 7.837525 6.475200 22 6 0 2.216597 7.116235 7.597410 23 6 0 1.753628 5.498228 9.345097 24 6 0 1.639251 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067938 26 6 0 1.062265 6.429264 12.132885 27 6 0 0.706654 6.900058 13.386426 28 6 0 0.548781 8.276649 13.592384 29 6 0 0.751060 9.173223 12.534585 30 6 0 1.105965 8.692030 11.285524 31 6 0 0.181535 8.766089 14.884560 32 1 0 5.317197 7.915496 0.471511 33 1 0 4.802877 5.067293 3.464007 34 1 0 1.185815 6.309780 3.205628 35 1 0 -0.324341 9.998872 1.692539 36 1 0 2.602149 8.914918 6.603878 37 1 0 1.589007 4.616060 9.948803 38 1 0 1.185136 5.360345 11.995486 39 1 0 0.551955 6.208746 14.207489 40 1 0 0.628541 10.238483 12.697432 41 1 0 1.264141 9.377130 10.460254 42 1 0 4.686269 8.593302 4.959632 43 1 0 5.020461 6.926663 5.497967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042317 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783326 4.440116 4.574337 0.966317 0.000000 6 N 6.829171 5.649099 5.606926 4.196913 4.774257 7 N 6.505902 5.404075 3.606019 4.007201 4.652619 8 N 5.305540 5.470403 3.705396 2.860491 3.636321 9 N 2.600030 7.603431 4.753432 4.200944 4.245317 10 N 9.344719 14.553236 11.587061 11.713736 11.622077 11 C 7.256782 5.487672 4.846006 4.597547 5.175921 12 C 5.563027 5.611782 4.974931 3.038496 3.745258 13 C 4.272391 5.825700 2.989441 2.349926 3.198005 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522387 3.618717 2.365658 2.464121 2.521126 16 C 5.018646 2.345366 3.633778 2.788992 2.479990 17 C 6.300575 1.344003 4.096247 4.175561 3.811062 18 C 7.038015 2.371358 3.630932 5.064755 4.817362 19 C 6.694988 3.613777 2.370029 4.878180 4.826637 20 C 5.540087 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800701 2.878961 2.392759 2.686600 22 C 1.770634 6.631857 4.191141 2.863748 2.974101 23 C 1.687803 8.354626 6.612339 4.430531 4.356161 24 C 2.559170 8.494023 6.076749 4.895023 4.861296 25 C 3.990339 9.714189 7.079218 6.353917 6.296956 26 C 4.679363 10.781723 8.433985 7.299579 7.208344 27 C 6.057570 11.954918 9.447632 8.639371 8.540990 28 C 6.762156 12.167168 9.300898 9.130576 9.050609 29 C 6.313045 11.238864 8.095987 8.401493 8.350939 30 C 5.004747 9.986158 6.894718 7.018372 6.983730 31 C 8.186201 13.474030 10.544460 10.555084 10.467965 32 H 8.300985 5.779265 5.417505 5.614786 6.131400 33 H 5.001393 5.995313 5.572370 2.734257 3.438097 34 H 4.727605 2.553019 4.533193 2.444445 1.976829 35 H 8.020782 2.594916 4.540035 6.106414 5.794830 36 H 3.758284 6.093419 2.210762 3.374654 3.651012 37 H 2.421035 9.118060 7.680091 5.202409 5.082696 38 H 4.390400 10.814122 8.819978 7.142775 7.036688 39 H 6.744478 12.806790 10.474549 9.422759 9.307690 40 H 7.148226 11.600358 8.227374 9.033904 8.997062 41 H 4.957533 9.324372 5.952477 6.588791 6.587564 42 H 4.934992 6.228732 2.323991 3.301758 4.061692 43 H 3.925796 6.718711 3.884705 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011830 6.936728 6.036993 0.000000 10 N 15.566908 14.363832 13.537136 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012203 15.524445 12 C 1.319137 2.206125 1.346571 6.800278 14.323518 13 C 3.592200 2.428422 1.439835 4.682736 12.120107 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482753 3.303575 2.947890 4.632061 12.041652 16 C 4.460830 3.850177 3.559749 5.553130 12.877661 17 C 5.168093 4.472749 4.548734 6.587316 13.652092 18 C 5.874853 4.697143 5.042507 6.827117 13.622822 19 C 5.850638 4.224813 4.600173 6.120070 12.869229 20 C 5.188317 3.491723 3.579601 5.030912 12.095731 21 C 5.767553 4.600530 3.769623 2.379252 9.926795 22 C 6.743591 5.842390 4.855288 1.339705 8.896608 23 C 8.468264 7.977295 6.822880 2.304714 7.768962 24 C 8.874414 8.025366 7.009404 1.339942 6.856458 25 C 10.296605 9.332820 8.372380 2.436479 5.385724 26 C 11.293255 10.499674 9.459104 3.716076 4.829116 27 C 12.611843 11.721014 10.725836 4.856803 3.506407 28 C 13.018556 11.903398 11.024831 5.057465 2.591648 29 C 12.171320 10.893771 10.114248 4.212883 3.509397 30 C 10.802093 9.572603 8.763567 2.828321 4.830575 31 C 14.422428 13.254438 12.406664 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590616 14.018033 34 H 4.273087 4.208268 3.682797 5.762727 13.110054 35 H 6.717329 5.604424 6.058028 7.738766 14.268354 36 H 6.273225 4.753298 4.178667 2.555612 9.722330 37 H 9.186764 8.875792 7.669462 3.341785 7.708450 38 H 11.140468 10.560470 9.434435 4.075708 5.628158 39 H 13.410421 12.627159 11.584105 5.820759 3.487140 40 H 12.669057 11.238297 10.564788 4.851118 3.491907 41 H 10.206137 8.824253 8.120649 2.463811 5.650243 42 H 4.203646 2.493001 2.050390 4.788150 11.993888 43 H 3.979198 3.228329 2.077160 4.580766 11.845920 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175312 3.769196 2.560645 1.565626 0.000000 16 C 4.336265 3.964775 3.592620 2.567064 1.398178 17 C 4.834102 4.965834 4.735893 3.838490 2.399875 18 C 5.235230 5.726546 5.119211 4.367540 2.801926 19 C 5.061122 5.558020 4.437911 3.854395 2.415103 20 C 4.524977 4.648133 3.161146 2.586977 1.395405 21 C 5.669666 4.643137 2.498230 1.475729 2.421500 22 C 6.833607 5.524918 3.579623 2.567754 3.604823 23 C 8.826893 7.186659 5.644173 4.730534 5.829265 24 C 9.026531 7.612847 5.691732 4.790217 5.745890 25 C 10.389372 9.037841 7.010299 6.158537 7.019356 26 C 11.498996 10.007386 8.130652 7.293084 8.227604 27 C 12.764267 11.329776 9.365482 8.552039 9.422517 28 C 13.027496 11.768283 9.623056 8.834985 9.575107 29 C 12.065713 10.962967 8.703054 7.930821 8.565215 30 C 10.722714 9.592782 7.362332 6.557846 7.235483 31 C 14.400744 13.176111 10.995090 10.229279 10.928562 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369255 4.163679 34 H 4.479260 3.732656 3.827613 2.795286 2.180165 35 H 6.035846 6.692011 6.195916 5.450901 3.885735 36 H 5.947997 5.250824 2.899897 2.193614 2.666096 37 H 9.653502 7.905120 6.556422 5.676224 6.790753 38 H 11.473014 9.843360 8.175103 7.340159 8.366440 39 H 13.633137 12.115707 10.247160 9.440239 10.354465 40 H 12.455267 11.502729 9.154370 8.424733 8.937770 41 H 10.015825 9.048035 6.724779 5.945218 6.499975 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366509 0.000000 21 C 3.538918 4.671890 4.971235 4.254830 2.987008 22 C 4.474725 5.641990 6.060803 5.459852 4.277190 23 C 6.408373 7.592690 8.190002 7.755542 6.643756 24 C 6.517572 7.594738 7.959703 7.358789 6.286149 25 C 7.820597 8.806853 9.050472 8.391024 7.397359 26 C 8.938075 9.958867 10.296434 9.707919 8.707716 27 C 10.162503 11.119422 11.365137 10.734054 9.790844 28 C 10.402686 11.258939 11.333019 10.608570 9.745585 29 C 9.466581 10.260260 10.219292 9.422580 8.599486 30 C 8.142524 8.994670 9.022577 8.242523 7.350127 31 C 11.761764 12.569342 12.581623 11.838777 11.028562 32 H 4.991597 5.228971 5.482443 5.380886 5.081687 33 H 4.291654 5.436351 6.344413 6.226954 5.233997 34 H 1.083596 2.128236 3.397764 3.866323 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385414 36 H 3.942111 4.855713 4.843337 3.890897 2.681399 37 H 7.263554 8.452250 9.128743 8.766453 7.671529 38 H 8.980473 10.069329 10.546077 10.045969 9.003879 39 H 11.042426 12.022532 12.328976 11.741192 10.787898 40 H 9.885424 10.581962 10.399942 9.539194 8.805974 41 H 7.480649 8.266131 8.179953 7.324975 6.469241 42 H 4.063393 5.019996 5.105652 4.178573 2.922635 43 H 4.456359 5.692585 6.161007 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025741 4.730216 3.019367 2.507698 1.400912 27 C 7.222874 5.986599 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216390 4.264839 2.794077 29 C 6.470043 5.545692 4.968256 3.756249 2.421082 30 C 5.104432 4.161589 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596850 7.812232 9.863201 10.017686 11.360721 33 H 4.654354 5.288858 6.638587 7.237681 8.683230 34 H 3.870428 4.582645 6.218851 6.559059 7.926913 35 H 6.000514 7.045102 9.117861 8.853726 9.880143 36 H 1.085194 2.090698 4.461842 3.871138 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210312 4.846662 2.714177 2.746279 2.166531 39 H 8.159175 6.876607 5.058826 4.653252 3.404733 40 H 6.950269 6.187130 5.913881 4.624603 3.405423 41 H 4.471485 3.770238 4.065594 2.666618 2.148207 42 H 2.699242 3.903700 6.116548 5.923462 7.116787 43 H 2.778299 3.507884 5.245287 5.415550 6.729248 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502039 13.750755 13.965154 12.959523 11.631009 33 H 9.539213 10.890017 11.444707 10.749478 9.379872 34 H 8.928912 10.209147 10.590519 9.768202 8.424145 35 H 11.120503 12.141359 12.055484 10.926488 9.786673 36 H 6.254569 7.324993 7.311834 6.218243 4.919965 37 H 2.887105 4.220479 5.268554 5.306237 4.316675 38 H 1.084695 2.129408 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322981 9.471815 9.578282 8.555822 7.269473 43 H 7.741890 8.990964 9.345479 8.531636 7.206637 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863395 4.163150 0.000000 34 H 11.976623 5.207882 3.833232 0.000000 35 H 13.259151 6.136637 7.331230 4.263732 0.000000 36 H 8.628512 6.780579 5.431962 4.510083 5.818982 37 H 6.600410 10.705361 7.251562 6.964314 10.039993 38 H 4.577451 12.506187 9.271465 8.840986 11.399349 39 H 2.671262 14.638908 11.610153 11.020569 13.105607 40 H 2.674189 13.298605 11.376397 10.287838 11.048668 41 H 4.595639 10.878355 8.946777 7.876825 8.932114 42 H 10.900765 4.582655 3.831870 4.532569 6.144570 43 H 10.719461 5.131384 2.764343 4.509975 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611531 2.214945 0.000000 39 H 8.327158 4.663532 2.452277 0.000000 40 H 6.540516 6.331595 4.959713 4.304058 0.000000 41 H 4.107985 4.799469 4.300900 4.958593 2.480097 42 H 2.674049 7.092483 8.497834 10.406802 8.890743 43 H 3.320306 6.076489 7.705895 9.815230 9.060321 41 42 43 41 H 0.000000 42 H 6.525502 0.000000 43 H 6.688723 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169519 0.0584899 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4938960170 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2486. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2022 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2486. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2640 611. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000837 0.000000121 0.000000292 2 9 -0.000001196 -0.000001364 0.000000578 3 9 -0.000001183 0.000000043 -0.000000419 4 8 0.000000053 -0.000000012 0.000000064 5 1 0.000000116 -0.000000334 0.000000281 6 7 -0.000000764 0.000000303 -0.000000542 7 7 -0.000001172 0.000000307 -0.000000675 8 7 -0.000000671 0.000000389 -0.000000550 9 7 0.000000381 0.000000107 0.000000050 10 7 0.000001595 0.000000325 0.000000336 11 6 -0.000001205 0.000000254 -0.000000669 12 6 -0.000000446 0.000000383 -0.000000434 13 6 -0.000000470 0.000000439 -0.000000499 14 6 -0.000000318 0.000000046 -0.000000160 15 6 -0.000000752 -0.000000435 0.000000029 16 6 -0.000000765 -0.000000708 0.000000244 17 6 -0.000001198 -0.000001032 0.000000334 18 6 -0.000001643 -0.000001053 0.000000160 19 6 -0.000001619 -0.000000538 -0.000000089 20 6 -0.000001247 -0.000000406 -0.000000207 21 6 -0.000000185 0.000000066 -0.000000089 22 6 0.000000294 0.000000075 0.000000045 23 6 0.000001187 0.000000144 0.000000278 24 6 0.000000874 0.000000177 0.000000164 25 6 0.000001028 0.000000204 0.000000237 26 6 0.000001535 0.000000242 0.000000370 27 6 0.000001677 0.000000281 0.000000417 28 6 0.000001323 0.000000250 0.000000292 29 6 0.000000821 0.000000219 0.000000137 30 6 0.000000682 0.000000169 0.000000103 31 6 0.000001465 0.000000309 0.000000349 32 1 -0.000001567 0.000000216 -0.000000753 33 1 -0.000000039 0.000000396 -0.000000320 34 1 -0.000000472 -0.000000692 0.000000366 35 1 -0.000001912 -0.000001315 0.000000294 36 1 -0.000000460 0.000000086 -0.000000251 37 1 0.000001578 0.000000187 0.000000448 38 1 0.000001822 0.000000285 0.000000473 39 1 0.000002077 0.000000335 0.000000519 40 1 0.000000533 0.000000193 0.000000055 41 1 0.000000276 0.000000122 0.000000014 42 1 -0.000000742 0.000000523 -0.000000689 43 1 -0.000000128 0.000000693 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000016 Search for a local minimum. Step number 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 65 DE= -2.82D-11 DEPred=-2.80D-12 R= 1.01D+01 Trust test= 1.01D+01 RLast= 1.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00279 0.00426 0.00470 0.00651 Eigenvalues --- 0.01170 0.01514 0.01544 0.01695 0.01799 Eigenvalues --- 0.01831 0.01853 0.01929 0.02042 0.02072 Eigenvalues --- 0.02075 0.02100 0.02138 0.02143 0.02179 Eigenvalues --- 0.02180 0.02196 0.02211 0.02216 0.02286 Eigenvalues --- 0.02327 0.02399 0.02483 0.02488 0.02528 Eigenvalues --- 0.02604 0.03440 0.04428 0.04757 0.05047 Eigenvalues --- 0.05533 0.06278 0.06561 0.07086 0.07314 Eigenvalues --- 0.07764 0.08368 0.09369 0.12004 0.12754 Eigenvalues --- 0.15276 0.15693 0.15837 0.15940 0.15951 Eigenvalues --- 0.15991 0.16004 0.16006 0.16030 0.16175 Eigenvalues --- 0.16242 0.16472 0.18866 0.20968 0.22028 Eigenvalues --- 0.22556 0.22946 0.22997 0.23619 0.23708 Eigenvalues --- 0.23870 0.24265 0.24651 0.24830 0.24957 Eigenvalues --- 0.25047 0.25221 0.25684 0.25886 0.26379 Eigenvalues --- 0.27473 0.29005 0.32188 0.33477 0.34328 Eigenvalues --- 0.34379 0.34835 0.34965 0.35239 0.35330 Eigenvalues --- 0.35369 0.35397 0.35448 0.35564 0.35767 Eigenvalues --- 0.35836 0.35986 0.36296 0.37073 0.40185 Eigenvalues --- 0.40657 0.40834 0.41353 0.41913 0.42488 Eigenvalues --- 0.43319 0.44311 0.44840 0.45592 0.45821 Eigenvalues --- 0.46440 0.46643 0.46788 0.47383 0.48895 Eigenvalues --- 0.49380 0.51145 0.51677 0.52363 0.52436 Eigenvalues --- 0.53577 0.54369 0.55197 0.56636 0.57058 Eigenvalues --- 0.60095 0.66767 1.27029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.70030867D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.32951714D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18949 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95860 R22 2.78872 -0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 -0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94745 A50 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 -0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D5 -2.86982 0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 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0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 0.00000 0.00000 0.00000 0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 0.00000 0.00000 -0.96697 D32 -3.01076 0.00000 0.00000 0.00000 0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 0.00000 0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 0.00000 0.00000 1.12297 D35 -0.92082 0.00000 0.00000 0.00000 0.00000 -0.92082 D36 -0.95883 0.00000 0.00000 0.00000 0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 0.00000 0.00000 -3.07158 D38 1.16781 0.00000 0.00000 0.00000 0.00000 1.16781 D39 -0.04702 -0.00000 0.00000 -0.00000 -0.00000 -0.04702 D40 -3.12787 -0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08430 -0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 -0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02252 -0.00000 0.00000 -0.00000 -0.00000 1.02252 D45 0.09483 0.00000 0.00000 -0.00000 -0.00000 0.09483 D46 -3.03372 0.00000 0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96087 0.00000 0.00000 -0.00000 -0.00000 -1.96087 D48 1.19377 0.00000 0.00000 -0.00000 -0.00000 1.19377 D49 2.22411 -0.00000 0.00000 -0.00000 -0.00000 2.22411 D50 -0.90443 -0.00000 0.00000 -0.00000 -0.00000 -0.90443 D51 -3.10619 -0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 0.00000 0.00000 0.00000 0.00000 -0.03186 D53 -0.02331 0.00000 0.00000 -0.00000 -0.00000 -0.02331 D54 3.05102 0.00000 0.00000 0.00000 0.00000 3.05102 D55 0.06023 -0.00000 0.00000 0.00000 0.00000 0.06023 D56 -3.12382 0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 -0.00000 0.00000 0.00000 0.00000 -3.02156 D58 0.07757 0.00000 0.00000 0.00000 0.00000 0.07757 D59 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 0.00000 0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D63 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0.00000 0.00000 0.07060 D82 -3.07082 0.00000 0.00000 0.00000 0.00000 -3.07082 D83 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00802 0.00000 0.00000 0.00000 0.00000 0.00802 D85 0.00257 0.00000 0.00000 0.00000 0.00000 0.00257 D86 -3.13375 0.00000 0.00000 0.00000 0.00000 -3.13375 D87 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00127 0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.380556D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196435 5.350187 7.723158 2 9 0 -0.349429 7.412054 1.489258 3 9 0 2.971410 10.154755 4.811138 4 8 0 2.745302 5.923762 5.047992 5 1 0 1.798612 5.737173 4.995726 6 7 0 5.143332 6.097601 1.608033 7 7 0 4.904029 8.155710 2.515016 8 7 0 4.750547 7.200099 3.456650 9 7 0 1.891736 7.720059 8.748353 10 7 0 -0.117096 9.163166 15.934890 11 6 0 5.137811 7.444163 1.428362 12 6 0 4.891384 5.983086 2.897812 13 6 0 4.430253 7.545445 4.817264 14 6 0 2.935058 7.315246 5.140263 15 6 0 2.024677 8.095442 4.133443 16 6 0 1.202130 7.392426 3.247958 17 6 0 0.435223 8.101060 2.335388 18 6 0 0.406710 9.497963 2.326261 19 6 0 1.253135 10.175425 3.178918 20 6 0 2.059729 9.487346 4.041067 21 6 0 2.584423 7.837525 6.475200 22 6 0 2.216598 7.116235 7.597410 23 6 0 1.753627 5.498228 9.345096 24 6 0 1.639251 6.840777 9.727413 25 6 0 1.264652 7.316666 11.067938 26 6 0 1.062268 6.429264 12.132885 27 6 0 0.706656 6.900058 13.386427 28 6 0 0.548780 8.276649 13.592384 29 6 0 0.751057 9.173222 12.534584 30 6 0 1.105962 8.692030 11.285523 31 6 0 0.181534 8.766089 14.884560 32 1 0 5.317196 7.915495 0.471510 33 1 0 4.802876 5.067293 3.464006 34 1 0 1.185815 6.309780 3.205628 35 1 0 -0.324341 9.998873 1.692541 36 1 0 2.602151 8.914918 6.603878 37 1 0 1.589005 4.616061 9.948803 38 1 0 1.185141 5.360346 11.995487 39 1 0 0.551960 6.208746 14.207490 40 1 0 0.628536 10.238483 12.697431 41 1 0 1.264137 9.377130 10.460252 42 1 0 4.686270 8.593301 4.959632 43 1 0 5.020462 6.926662 5.497966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042316 0.000000 3 F 5.671359 5.439233 0.000000 4 O 2.790476 4.945397 4.243645 0.000000 5 H 2.783326 4.440115 4.574337 0.966317 0.000000 6 N 6.829172 5.649099 5.606926 4.196914 4.774256 7 N 6.505903 5.404075 3.606019 4.007201 4.652618 8 N 5.305540 5.470403 3.705396 2.860491 3.636320 9 N 2.600030 7.603430 4.753431 4.200944 4.245317 10 N 9.344719 14.553235 11.587061 11.713736 11.622077 11 C 7.256782 5.487672 4.846007 4.597547 5.175921 12 C 5.563027 5.611782 4.974931 3.038496 3.745257 13 C 4.272391 5.825700 2.989441 2.349926 3.198005 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522386 3.618717 2.365658 2.464121 2.521125 16 C 5.018645 2.345366 3.633778 2.788992 2.479989 17 C 6.300574 1.344003 4.096247 4.175561 3.811061 18 C 7.038015 2.371358 3.630932 5.064755 4.817362 19 C 6.694987 3.613777 2.370029 4.878180 4.826637 20 C 5.540087 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800701 2.878961 2.392759 2.686601 22 C 1.770634 6.631856 4.191140 2.863748 2.974102 23 C 1.687803 8.354625 6.612338 4.430531 4.356161 24 C 2.559170 8.494022 6.076748 4.895023 4.861296 25 C 3.990339 9.714188 7.079217 6.353916 6.296957 26 C 4.679363 10.781723 8.433984 7.299579 7.208345 27 C 6.057570 11.954918 9.447631 8.639371 8.540991 28 C 6.762156 12.167167 9.300897 9.130576 9.050610 29 C 6.313045 11.238862 8.095987 8.401492 8.350940 30 C 5.004747 9.986156 6.894717 7.018372 6.983730 31 C 8.186201 13.474028 10.544460 10.555084 10.467966 32 H 8.300985 5.779265 5.417505 5.614786 6.131399 33 H 5.001394 5.995313 5.572369 2.734257 3.438096 34 H 4.727605 2.553019 4.533193 2.444445 1.976828 35 H 8.020781 2.594916 4.540035 6.106414 5.794830 36 H 3.758284 6.093419 2.210762 3.374653 3.651012 37 H 2.421034 9.118059 7.680090 5.202409 5.082696 38 H 4.390400 10.814122 8.819976 7.142774 7.036689 39 H 6.744478 12.806790 10.474548 9.422758 9.307692 40 H 7.148226 11.600355 8.227374 9.033904 8.997062 41 H 4.957533 9.324369 5.952477 6.588791 6.587564 42 H 4.934992 6.228732 2.323991 3.301758 4.061692 43 H 3.925797 6.718711 3.884705 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011830 6.936728 6.036993 0.000000 10 N 15.566908 14.363833 13.537136 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012203 15.524445 12 C 1.319137 2.206125 1.346571 6.800279 14.323518 13 C 3.592200 2.428422 1.439835 4.682736 12.120108 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482753 3.303575 2.947890 4.632060 12.041652 16 C 4.460830 3.850178 3.559748 5.553130 12.877660 17 C 5.168093 4.472749 4.548734 6.587315 13.652091 18 C 5.874854 4.697143 5.042507 6.827116 13.622820 19 C 5.850638 4.224814 4.600174 6.120069 12.869227 20 C 5.188317 3.491723 3.579601 5.030912 12.095730 21 C 5.767553 4.600530 3.769623 2.379251 9.926795 22 C 6.743591 5.842390 4.855288 1.339705 8.896608 23 C 8.468264 7.977295 6.822880 2.304714 7.768961 24 C 8.874414 8.025366 7.009404 1.339942 6.856458 25 C 10.296605 9.332820 8.372380 2.436479 5.385724 26 C 11.293254 10.499674 9.459104 3.716076 4.829116 27 C 12.611843 11.721014 10.725835 4.856803 3.506407 28 C 13.018556 11.903398 11.024831 5.057465 2.591648 29 C 12.171321 10.893772 10.114249 4.212883 3.509397 30 C 10.802094 9.572604 8.763567 2.828321 4.830575 31 C 14.422428 13.254438 12.406665 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590616 14.018033 34 H 4.273087 4.208268 3.682797 5.762726 13.110053 35 H 6.717330 5.604424 6.058029 7.738765 14.268352 36 H 6.273224 4.753297 4.178667 2.555612 9.722331 37 H 9.186764 8.875792 7.669462 3.341785 7.708449 38 H 11.140467 10.560469 9.434434 4.075708 5.628158 39 H 13.410420 12.627158 11.584104 5.820759 3.487140 40 H 12.669058 11.238299 10.564790 4.851118 3.491907 41 H 10.206138 8.824254 8.120651 2.463811 5.650243 42 H 4.203646 2.493001 2.050390 4.788150 11.993889 43 H 3.979198 3.228329 2.077160 4.580766 11.845920 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769196 2.560645 1.565626 0.000000 16 C 4.336266 3.964775 3.592620 2.567064 1.398178 17 C 4.834103 4.965834 4.735893 3.838489 2.399875 18 C 5.235231 5.726546 5.119211 4.367540 2.801926 19 C 5.061122 5.558020 4.437911 3.854396 2.415104 20 C 4.524977 4.648133 3.161146 2.586977 1.395405 21 C 5.669666 4.643137 2.498230 1.475729 2.421500 22 C 6.833607 5.524919 3.579623 2.567754 3.604823 23 C 8.826893 7.186659 5.644173 4.730534 5.829264 24 C 9.026531 7.612847 5.691732 4.790217 5.745889 25 C 10.389372 9.037841 7.010299 6.158537 7.019355 26 C 11.498996 10.007386 8.130652 7.293084 8.227603 27 C 12.764267 11.329775 9.365481 8.552039 9.422517 28 C 13.027497 11.768283 9.623056 8.834984 9.575106 29 C 12.065714 10.962967 8.703055 7.930821 8.565214 30 C 10.722715 9.592783 7.362333 6.557846 7.235482 31 C 14.400745 13.176111 10.995091 10.229279 10.928561 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369255 4.163679 34 H 4.479260 3.732656 3.827613 2.795286 2.180165 35 H 6.035847 6.692011 6.195916 5.450901 3.885736 36 H 5.947997 5.250824 2.899897 2.193614 2.666095 37 H 9.653502 7.905121 6.556422 5.676224 6.790752 38 H 11.473013 9.843359 8.175102 7.340159 8.366439 39 H 13.633137 12.115706 10.247159 9.440238 10.354465 40 H 12.455268 11.502730 9.154372 8.424733 8.937769 41 H 10.015826 9.048036 6.724781 5.945219 6.499974 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538918 4.671890 4.971235 4.254830 2.987008 22 C 4.474724 5.641990 6.060803 5.459851 4.277189 23 C 6.408372 7.592689 8.190000 7.755541 6.643755 24 C 6.517571 7.594737 7.959701 7.358788 6.286149 25 C 7.820596 8.806852 9.050471 8.391023 7.397358 26 C 8.938074 9.958867 10.296433 9.707918 8.707716 27 C 10.162503 11.119421 11.365137 10.734053 9.790843 28 C 10.402685 11.258937 11.333018 10.608569 9.745584 29 C 9.466580 10.260258 10.219290 9.422578 8.599485 30 C 8.142522 8.994668 9.022574 8.242522 7.350126 31 C 11.761763 12.569341 12.581622 11.838775 11.028561 32 H 4.991597 5.228971 5.482443 5.380887 5.081687 33 H 4.291654 5.436351 6.344413 6.226954 5.233997 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385414 36 H 3.942111 4.855713 4.843336 3.890896 2.681398 37 H 7.263553 8.452249 9.128742 8.766452 7.671528 38 H 8.980473 10.069329 10.546077 10.045969 9.003878 39 H 11.042426 12.022532 12.328975 11.741192 10.787898 40 H 9.885423 10.581960 10.399939 9.539192 8.805973 41 H 7.480647 8.266128 8.179950 7.324973 6.469239 42 H 4.063393 5.019996 5.105652 4.178573 2.922635 43 H 4.456359 5.692585 6.161007 5.488643 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025741 4.730216 3.019367 2.507698 1.400912 27 C 7.222873 5.986599 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216390 4.264839 2.794077 29 C 6.470043 5.545692 4.968256 3.756249 2.421081 30 C 5.104432 4.161589 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596850 7.812232 9.863201 10.017686 11.360721 33 H 4.654354 5.288859 6.638587 7.237681 8.683230 34 H 3.870428 4.582644 6.218850 6.559058 7.926913 35 H 6.000514 7.045101 9.117860 8.853725 9.880142 36 H 1.085194 2.090697 4.461842 3.871138 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941247 38 H 6.210311 4.846662 2.714177 2.746279 2.166531 39 H 8.159175 6.876606 5.058826 4.653252 3.404733 40 H 6.950269 6.187130 5.913881 4.624603 3.405423 41 H 4.471485 3.770238 4.065594 2.666618 2.148207 42 H 2.699242 3.903701 6.116549 5.923462 7.116788 43 H 2.778299 3.507885 5.245287 5.415550 6.729249 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502038 13.750755 13.965154 12.959524 11.631009 33 H 9.539213 10.890017 11.444707 10.749478 9.379873 34 H 8.928912 10.209147 10.590518 9.768201 8.424144 35 H 11.120503 12.141358 12.055483 10.926486 9.786670 36 H 6.254569 7.324993 7.311834 6.218243 4.919965 37 H 2.887105 4.220479 5.268553 5.306237 4.316674 38 H 1.084695 2.129408 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322981 9.471814 9.578282 8.555823 7.269474 43 H 7.741890 8.990964 9.345480 8.531638 7.206639 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863395 4.163150 0.000000 34 H 11.976622 5.207882 3.833232 0.000000 35 H 13.259149 6.136638 7.331230 4.263732 0.000000 36 H 8.628512 6.780579 5.431962 4.510083 5.818982 37 H 6.600410 10.705361 7.251563 6.964313 10.039991 38 H 4.577451 12.506186 9.271464 8.840987 11.399350 39 H 2.671262 14.638907 11.610153 11.020569 13.105607 40 H 2.674189 13.298606 11.376399 10.287837 11.048665 41 H 4.595639 10.878356 8.946778 7.876823 8.932110 42 H 10.900766 4.582655 3.831870 4.532569 6.144570 43 H 10.719461 5.131384 2.764343 4.509975 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611531 2.214945 0.000000 39 H 8.327158 4.663532 2.452277 0.000000 40 H 6.540517 6.331594 4.959713 4.304059 0.000000 41 H 4.107985 4.799469 4.300900 4.958593 2.480097 42 H 2.674049 7.092483 8.497832 10.406801 8.890745 43 H 3.320306 6.076489 7.705894 9.815229 9.060323 41 42 43 41 H 0.000000 42 H 6.525504 0.000000 43 H 6.688726 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169519 0.0584899 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4939358207 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2721. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2930 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1374. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2841 1374. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 4 cycles NFock= 4 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 0.000000847 0.000000113 0.000000255 2 9 -0.000001185 -0.000001349 0.000000589 3 9 -0.000001241 0.000000010 -0.000000471 4 8 0.000000068 -0.000000042 0.000000052 5 1 0.000000114 -0.000000320 0.000000290 6 7 -0.000000767 0.000000299 -0.000000509 7 7 -0.000001173 0.000000325 -0.000000688 8 7 -0.000000666 0.000000378 -0.000000555 9 7 0.000000384 0.000000105 0.000000033 10 7 0.000001594 0.000000328 0.000000344 11 6 -0.000001209 0.000000272 -0.000000665 12 6 -0.000000446 0.000000354 -0.000000433 13 6 -0.000000464 0.000000437 -0.000000511 14 6 -0.000000331 0.000000043 -0.000000133 15 6 -0.000000774 -0.000000373 -0.000000016 16 6 -0.000000775 -0.000000680 0.000000244 17 6 -0.000001198 -0.000001041 0.000000342 18 6 -0.000001633 -0.000001068 0.000000164 19 6 -0.000001608 -0.000000587 -0.000000067 20 6 -0.000001201 -0.000000387 -0.000000180 21 6 -0.000000179 0.000000077 -0.000000116 22 6 0.000000298 0.000000102 0.000000026 23 6 0.000001177 0.000000145 0.000000316 24 6 0.000000864 0.000000164 0.000000203 25 6 0.000001029 0.000000195 0.000000239 26 6 0.000001529 0.000000256 0.000000389 27 6 0.000001677 0.000000305 0.000000406 28 6 0.000001319 0.000000269 0.000000301 29 6 0.000000816 0.000000194 0.000000160 30 6 0.000000672 0.000000179 0.000000126 31 6 0.000001479 0.000000289 0.000000294 32 1 -0.000001566 0.000000220 -0.000000758 33 1 -0.000000038 0.000000399 -0.000000324 34 1 -0.000000468 -0.000000700 0.000000363 35 1 -0.000001907 -0.000001308 0.000000298 36 1 -0.000000462 0.000000084 -0.000000248 37 1 0.000001575 0.000000170 0.000000463 38 1 0.000001813 0.000000275 0.000000469 39 1 0.000002068 0.000000333 0.000000515 40 1 0.000000546 0.000000185 0.000000056 41 1 0.000000290 0.000000129 0.000000009 42 1 -0.000000742 0.000000530 -0.000000689 43 1 -0.000000125 0.000000691 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000011 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 66 Trust test= 0.00D+00 RLast= 6.62D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00276 0.00422 0.00471 0.00645 Eigenvalues --- 0.01164 0.01511 0.01543 0.01696 0.01799 Eigenvalues --- 0.01832 0.01850 0.01908 0.02042 0.02073 Eigenvalues --- 0.02075 0.02104 0.02138 0.02143 0.02178 Eigenvalues --- 0.02180 0.02194 0.02211 0.02217 0.02268 Eigenvalues --- 0.02320 0.02404 0.02486 0.02491 0.02528 Eigenvalues --- 0.02594 0.03441 0.04409 0.04751 0.05045 Eigenvalues --- 0.05533 0.06286 0.06563 0.07141 0.07311 Eigenvalues --- 0.07771 0.08373 0.09367 0.12083 0.12742 Eigenvalues --- 0.15270 0.15706 0.15849 0.15940 0.15951 Eigenvalues --- 0.15992 0.16004 0.16006 0.16035 0.16174 Eigenvalues --- 0.16238 0.16455 0.18928 0.21018 0.22030 Eigenvalues --- 0.22556 0.22963 0.22997 0.23633 0.23715 Eigenvalues --- 0.23873 0.24280 0.24660 0.24824 0.24952 Eigenvalues --- 0.25048 0.25233 0.25681 0.25884 0.26389 Eigenvalues --- 0.27490 0.29012 0.32180 0.33530 0.34338 Eigenvalues --- 0.34368 0.34833 0.34965 0.35239 0.35328 Eigenvalues --- 0.35369 0.35396 0.35448 0.35566 0.35767 Eigenvalues --- 0.35837 0.35993 0.36292 0.37049 0.40211 Eigenvalues --- 0.40676 0.40946 0.41325 0.41958 0.42492 Eigenvalues --- 0.43339 0.44340 0.44851 0.45591 0.45821 Eigenvalues --- 0.46439 0.46650 0.46791 0.47414 0.48928 Eigenvalues --- 0.49354 0.51109 0.51670 0.52353 0.52430 Eigenvalues --- 0.53578 0.54405 0.55189 0.56650 0.57101 Eigenvalues --- 0.60102 0.66806 1.27036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.63181156D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.35668075D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 -0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 -0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95860 -0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 -0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 -0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 -0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 -0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 -0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 -0.00000 0.00000 0.00000 0.00000 1.94745 A50 2.09993 0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 -0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 -0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 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0.09483 -0.00000 0.00000 -0.00001 -0.00001 0.09482 D46 -3.03372 -0.00000 0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96087 -0.00000 0.00000 -0.00001 -0.00001 -1.96088 D48 1.19377 -0.00000 0.00000 -0.00000 -0.00000 1.19377 D49 2.22411 -0.00000 0.00000 -0.00001 -0.00001 2.22410 D50 -0.90443 -0.00000 0.00000 -0.00000 -0.00000 -0.90444 D51 -3.10619 -0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 -0.00000 0.00000 -0.00000 -0.00000 -0.03186 D53 -0.02331 -0.00000 0.00000 0.00000 0.00000 -0.02331 D54 3.05102 -0.00000 0.00000 -0.00000 -0.00000 3.05102 D55 0.06023 0.00000 0.00000 0.00000 0.00000 0.06023 D56 -3.12382 0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 -0.00000 0.00000 -0.00000 -0.00000 -3.02156 D58 0.07757 0.00000 0.00000 -0.00000 -0.00000 0.07757 D59 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 0.00000 0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09826 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01429 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12783 -0.00000 0.00000 -0.00001 -0.00001 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 -3.08217 -0.00000 0.00000 -0.00005 -0.00005 -3.08222 D80 0.05960 -0.00000 0.00000 -0.00005 -0.00005 0.05955 D81 0.07060 -0.00000 0.00000 -0.00005 -0.00005 0.07054 D82 -3.07082 -0.00000 0.00000 -0.00005 -0.00005 -3.07087 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D85 0.00257 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00001 -0.00001 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D88 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D90 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 0.00000 0.00000 0.00000 0.00000 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.166514D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196452 5.350186 7.723162 2 9 0 -0.349440 7.412028 1.489276 3 9 0 2.971400 10.154754 4.811134 4 8 0 2.745320 5.923760 5.047995 5 1 0 1.798632 5.737164 4.995730 6 7 0 5.143335 6.097617 1.608025 7 7 0 4.904023 8.155724 2.515010 8 7 0 4.750550 7.200111 3.456644 9 7 0 1.891742 7.720057 8.748354 10 7 0 -0.117107 9.163173 15.934883 11 6 0 5.137805 7.444178 1.428354 12 6 0 4.891392 5.983100 2.897805 13 6 0 4.430259 7.545455 4.817260 14 6 0 2.935067 7.315246 5.140264 15 6 0 2.024676 8.095435 4.133447 16 6 0 1.202128 7.392412 3.247968 17 6 0 0.435213 8.101041 2.335401 18 6 0 0.406691 9.497944 2.326272 19 6 0 1.253117 10.175413 3.178923 20 6 0 2.059719 9.487338 4.041069 21 6 0 2.584431 7.837524 6.475201 22 6 0 2.216608 7.116234 7.597411 23 6 0 1.753640 5.498227 9.345098 24 6 0 1.639257 6.840775 9.727414 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062210 6.429262 12.132871 27 6 0 0.706596 6.900057 13.386411 28 6 0 0.548775 8.276652 13.592380 29 6 0 0.751109 9.173229 12.534594 30 6 0 1.106016 8.692034 11.285534 31 6 0 0.181526 8.766094 14.884554 32 1 0 5.317184 7.915513 0.471503 33 1 0 4.802892 5.067305 3.463999 34 1 0 1.185819 6.309766 3.205639 35 1 0 -0.324366 9.998848 1.692555 36 1 0 2.602155 8.914917 6.603878 37 1 0 1.589024 4.616059 9.948806 38 1 0 1.185037 5.360339 11.995463 39 1 0 0.551854 6.208743 14.207464 40 1 0 0.628631 10.238493 12.697449 41 1 0 1.264235 9.377137 10.460273 42 1 0 4.686269 8.593313 4.959627 43 1 0 5.020475 6.926676 5.497959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042307 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783324 4.440113 4.574337 0.966317 0.000000 6 N 6.829177 5.649102 5.606921 4.196915 4.774255 7 N 6.505907 5.404080 3.606014 4.007202 4.652618 8 N 5.305545 5.470406 3.705392 2.860492 3.636320 9 N 2.600030 7.603419 4.753432 4.200944 4.245317 10 N 9.344720 14.553214 11.587058 11.713736 11.622076 11 C 7.256787 5.487677 4.846001 4.597549 5.175920 12 C 5.563034 5.611783 4.974927 3.038497 3.745256 13 C 4.272396 5.825702 2.989439 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464122 2.521125 16 C 5.018638 2.345366 3.633778 2.788992 2.479987 17 C 6.300566 1.344003 4.096247 4.175561 3.811060 18 C 7.038008 2.371358 3.630932 5.064755 4.817361 19 C 6.694983 3.613777 2.370029 4.878181 4.826637 20 C 5.540084 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800698 2.878962 2.392759 2.686601 22 C 1.770633 6.631848 4.191141 2.863748 2.974102 23 C 1.687803 8.354611 6.612339 4.430531 4.356159 24 C 2.559170 8.494007 6.076748 4.895023 4.861294 25 C 3.990340 9.714171 7.079217 6.353917 6.296955 26 C 4.679364 10.781683 8.433987 7.299579 7.208335 27 C 6.057571 11.954879 9.447633 8.639371 8.540982 28 C 6.762157 12.167147 9.300896 9.130576 9.050609 29 C 6.313046 11.238864 8.095982 8.401493 8.350946 30 C 5.004747 9.986162 6.894713 7.018372 6.983738 31 C 8.186202 13.474008 10.544457 10.555084 10.467965 32 H 8.300989 5.779272 5.417499 5.614788 6.131398 33 H 5.001402 5.995313 5.572366 2.734257 3.438094 34 H 4.727598 2.553019 4.533193 2.444446 1.976825 35 H 8.020773 2.594916 4.540035 6.106414 5.794829 36 H 3.758284 6.093418 2.210763 3.374654 3.651014 37 H 2.421034 9.118044 7.680090 5.202408 5.082693 38 H 4.390401 10.814065 8.819983 7.142775 7.036672 39 H 6.744479 12.806737 10.474551 9.422758 9.307678 40 H 7.148226 11.600373 8.227366 9.033905 8.997073 41 H 4.957534 9.324397 5.952469 6.588792 6.587580 42 H 4.934996 6.228734 2.323989 3.301758 4.061691 43 H 3.925805 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036996 0.000000 10 N 15.566912 14.363833 13.537140 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524446 12 C 1.319137 2.206125 1.346571 6.800282 14.323524 13 C 3.592200 2.428422 1.439835 4.682740 12.120112 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482752 3.303575 2.947890 4.632056 12.041644 16 C 4.460832 3.850181 3.559751 5.553122 12.877647 17 C 5.168094 4.472752 4.548736 6.587305 13.652073 18 C 5.874853 4.697144 5.042508 6.827107 13.622802 19 C 5.850636 4.224812 4.600173 6.120063 12.869214 20 C 5.188314 3.491721 3.579599 5.030907 12.095722 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743594 5.842392 4.855291 1.339705 8.896607 23 C 8.468270 7.977300 6.822886 2.304714 7.768963 24 C 8.874419 8.025369 7.009409 1.339942 6.856459 25 C 10.296610 9.332823 8.372385 2.436479 5.385724 26 C 11.293270 10.499688 9.459121 3.716078 4.829116 27 C 12.611857 11.721026 10.725850 4.856804 3.506407 28 C 13.018561 11.903400 11.024835 5.057465 2.591648 29 C 12.171316 10.893763 10.114242 4.212881 3.509397 30 C 10.802089 9.572595 8.763560 2.828319 4.830575 31 C 14.422432 13.254439 12.406668 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437892 33 H 2.149903 3.232512 2.133460 6.590621 14.018041 34 H 4.273091 4.208273 3.682801 5.762719 13.110042 35 H 6.717329 5.604426 6.058029 7.738754 14.268330 36 H 6.273223 4.753295 4.178665 2.555611 9.722328 37 H 9.186771 8.875797 7.669468 3.341785 7.708453 38 H 11.140492 10.560493 9.434462 4.075711 5.628158 39 H 13.410440 12.627176 11.584126 5.820761 3.487140 40 H 12.669046 11.238281 10.564774 4.851116 3.491907 41 H 10.206124 8.824235 8.120632 2.463808 5.650243 42 H 4.203646 2.493000 2.050390 4.788153 11.993891 43 H 3.979198 3.228329 2.077160 4.580773 11.845929 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175312 3.769195 2.560646 1.565626 0.000000 16 C 4.336269 3.964776 3.592622 2.567064 1.398178 17 C 4.834106 4.965834 4.735895 3.838490 2.399874 18 C 5.235231 5.726545 5.119212 4.367540 2.801926 19 C 5.061120 5.558018 4.437911 3.854396 2.415104 20 C 4.524974 4.648130 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498231 1.475729 2.421499 22 C 6.833609 5.524922 3.579627 2.567754 3.604819 23 C 8.826899 7.186667 5.644179 4.730535 5.829259 24 C 9.026534 7.612854 5.691738 4.790218 5.745884 25 C 10.389375 9.037847 7.010305 6.158537 7.019349 26 C 11.499009 10.007404 8.130671 7.293086 8.227591 27 C 12.764278 11.329792 9.365498 8.552040 9.422505 28 C 13.027499 11.768289 9.623061 8.834984 9.575099 29 C 12.065706 10.962963 8.703048 7.930818 8.565213 30 C 10.722707 9.592778 7.362323 6.557843 7.235483 31 C 14.400746 13.176117 10.995095 10.229278 10.928554 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369254 4.163678 34 H 4.479266 3.732659 3.827615 2.795287 2.180165 35 H 6.035848 6.692011 6.195917 5.450901 3.885735 36 H 5.947995 5.250823 2.899896 2.193614 2.666095 37 H 9.653507 7.905128 6.556428 5.676224 6.790747 38 H 11.473036 9.843387 8.175133 7.340164 8.366423 39 H 13.633154 12.115729 10.247183 9.440241 10.354449 40 H 12.455254 11.502718 9.154355 8.424729 8.937772 41 H 10.015809 9.048021 6.724758 5.945214 6.499981 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671887 4.971233 4.254829 2.987007 22 C 4.474719 5.641983 6.060796 5.459847 4.277187 23 C 6.408362 7.592677 8.189989 7.755534 6.643751 24 C 6.517561 7.594725 7.959689 7.358779 6.286144 25 C 7.820585 8.806838 9.050456 8.391013 7.397352 26 C 8.938050 9.958835 10.296402 9.707897 8.707705 27 C 10.162480 11.119390 11.365105 10.734032 9.790832 28 C 10.402673 11.258921 11.333001 10.608556 9.745576 29 C 9.466581 10.260259 10.219290 9.422577 8.599482 30 C 8.142526 8.994672 9.022578 8.242523 7.350125 31 C 11.761751 12.569324 12.581604 11.838762 11.028553 32 H 4.991600 5.228975 5.482444 5.380884 5.081684 33 H 4.291654 5.436350 6.344412 6.226952 5.233994 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855712 4.843335 3.890896 2.681398 37 H 7.263543 8.452237 9.128731 8.766445 7.671524 38 H 8.980439 10.069284 10.546034 10.045941 9.003865 39 H 11.042395 12.022490 12.328934 11.741164 10.787884 40 H 9.885432 10.581973 10.399951 9.539198 8.805973 41 H 7.480664 8.266151 8.179972 7.324986 6.469245 42 H 4.063395 5.019997 5.105654 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488643 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025743 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216392 4.264839 2.794077 29 C 6.470040 5.545691 4.968258 3.756249 2.421082 30 C 5.104429 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863205 10.017689 11.360723 33 H 4.654355 5.288863 6.638597 7.237689 8.683238 34 H 3.870426 4.582639 6.218840 6.559048 7.926902 35 H 6.000511 7.045094 9.117847 8.853711 9.880125 36 H 1.085194 2.090698 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941249 38 H 6.210317 4.846665 2.714176 2.746280 2.166531 39 H 8.159177 6.876608 5.058826 4.653252 3.404733 40 H 6.950264 6.187128 5.913883 4.624603 3.405423 41 H 4.471479 3.770236 4.065596 2.666618 2.148207 42 H 2.699242 3.903703 6.116554 5.923467 7.116793 43 H 2.778301 3.507891 5.245298 5.415561 6.729260 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502050 13.750764 13.965155 12.959516 11.631001 33 H 9.539233 10.890036 11.444716 10.749476 9.379870 34 H 8.928887 10.209124 10.590507 9.768202 8.424148 35 H 11.120465 12.141320 12.055462 10.926486 9.786675 36 H 6.254572 7.324995 7.311833 6.218238 4.919960 37 H 2.887105 4.220480 5.268557 5.306241 4.316678 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323001 9.471832 9.578286 8.555812 7.269461 43 H 7.741920 8.990991 9.345489 8.531630 7.206628 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863404 4.163150 0.000000 34 H 11.976611 5.207888 3.833233 0.000000 35 H 13.259128 6.136639 7.331228 4.263732 0.000000 36 H 8.628510 6.780577 5.431961 4.510083 5.818981 37 H 6.600413 10.705365 7.251572 6.964303 10.039978 38 H 4.577450 12.506207 9.271495 8.840951 11.399297 39 H 2.671262 14.638923 11.610178 11.020538 13.105556 40 H 2.674189 13.298591 11.376389 10.287847 11.048680 41 H 4.595639 10.878340 8.946765 7.876841 8.932137 42 H 10.900769 4.582654 3.831871 4.532572 6.144571 43 H 10.719471 5.131384 2.764344 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611538 2.214941 0.000000 39 H 8.327162 4.663532 2.452276 0.000000 40 H 6.540509 6.331600 4.959713 4.304058 0.000000 41 H 4.107975 4.799474 4.300900 4.958593 2.480097 42 H 2.674047 7.092488 8.497867 10.406827 8.890722 43 H 3.320306 6.076499 7.705942 9.815267 9.060302 41 42 43 41 H 0.000000 42 H 6.525474 0.000000 43 H 6.688696 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941046872 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3074. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1710 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3074. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1946 1830. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000830 0.000000109 0.000000251 2 9 -0.000001181 -0.000001347 0.000000582 3 9 -0.000001245 0.000000001 -0.000000470 4 8 0.000000094 -0.000000035 0.000000033 5 1 0.000000099 -0.000000314 0.000000287 6 7 -0.000000785 0.000000277 -0.000000548 7 7 -0.000001173 0.000000287 -0.000000682 8 7 -0.000000669 0.000000375 -0.000000561 9 7 0.000000389 0.000000122 0.000000031 10 7 0.000001597 0.000000326 0.000000339 11 6 -0.000001196 0.000000306 -0.000000657 12 6 -0.000000423 0.000000398 -0.000000399 13 6 -0.000000485 0.000000431 -0.000000508 14 6 -0.000000358 0.000000088 -0.000000113 15 6 -0.000000764 -0.000000404 -0.000000005 16 6 -0.000000784 -0.000000656 0.000000232 17 6 -0.000001190 -0.000001001 0.000000352 18 6 -0.000001614 -0.000001084 0.000000180 19 6 -0.000001639 -0.000000639 -0.000000087 20 6 -0.000001188 -0.000000372 -0.000000179 21 6 -0.000000168 0.000000027 -0.000000149 22 6 0.000000318 0.000000116 0.000000066 23 6 0.000001182 0.000000135 0.000000302 24 6 0.000000841 0.000000181 0.000000212 25 6 0.000001037 0.000000214 0.000000233 26 6 0.000001538 0.000000245 0.000000374 27 6 0.000001682 0.000000350 0.000000432 28 6 0.000001325 0.000000251 0.000000284 29 6 0.000000796 0.000000189 0.000000187 30 6 0.000000679 0.000000153 0.000000100 31 6 0.000001469 0.000000297 0.000000314 32 1 -0.000001562 0.000000215 -0.000000768 33 1 -0.000000043 0.000000389 -0.000000313 34 1 -0.000000471 -0.000000701 0.000000374 35 1 -0.000001908 -0.000001315 0.000000302 36 1 -0.000000467 0.000000098 -0.000000247 37 1 0.000001575 0.000000158 0.000000474 38 1 0.000001834 0.000000266 0.000000455 39 1 0.000002077 0.000000335 0.000000519 40 1 0.000000533 0.000000184 0.000000053 41 1 0.000000277 0.000000128 -0.000000008 42 1 -0.000000731 0.000000532 -0.000000693 43 1 -0.000000126 0.000000685 -0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000012 Search for a local minimum. Step number 67 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 67 DE= -3.96D-11 DEPred=-4.17D-12 R= 9.50D+00 Trust test= 9.50D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00273 0.00420 0.00471 0.00650 Eigenvalues --- 0.01157 0.01506 0.01540 0.01696 0.01798 Eigenvalues --- 0.01831 0.01847 0.01922 0.02042 0.02073 Eigenvalues --- 0.02075 0.02103 0.02138 0.02143 0.02178 Eigenvalues --- 0.02181 0.02194 0.02211 0.02217 0.02270 Eigenvalues --- 0.02317 0.02402 0.02486 0.02492 0.02528 Eigenvalues --- 0.02598 0.03447 0.04407 0.04750 0.05045 Eigenvalues --- 0.05533 0.06305 0.06562 0.07126 0.07309 Eigenvalues --- 0.07767 0.08370 0.09370 0.12041 0.12745 Eigenvalues --- 0.15270 0.15721 0.15837 0.15940 0.15953 Eigenvalues --- 0.15992 0.16004 0.16006 0.16039 0.16176 Eigenvalues --- 0.16249 0.16469 0.18890 0.21051 0.22030 Eigenvalues --- 0.22561 0.22962 0.23001 0.23620 0.23720 Eigenvalues --- 0.23881 0.24277 0.24659 0.24812 0.24959 Eigenvalues --- 0.25051 0.25232 0.25669 0.25884 0.26380 Eigenvalues --- 0.27467 0.29022 0.32197 0.33528 0.34336 Eigenvalues --- 0.34378 0.34839 0.34965 0.35241 0.35330 Eigenvalues --- 0.35369 0.35398 0.35449 0.35565 0.35767 Eigenvalues --- 0.35840 0.35993 0.36318 0.37104 0.40238 Eigenvalues --- 0.40640 0.40931 0.41322 0.41955 0.42490 Eigenvalues --- 0.43326 0.44341 0.44839 0.45597 0.45867 Eigenvalues --- 0.46442 0.46651 0.46796 0.47368 0.48946 Eigenvalues --- 0.49356 0.51151 0.51669 0.52401 0.52443 Eigenvalues --- 0.53587 0.54403 0.55231 0.56627 0.57072 Eigenvalues --- 0.60093 0.66768 1.27044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.16458757D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.53503046D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 -0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 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2.04289 A45 2.01050 -0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00000 -0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 0.00000 0.00000 0.00000 0.00000 1.29464 D8 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0.00000 0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 -0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 -0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 0.00000 0.00000 -0.00000 -0.00000 -3.07159 D38 1.16781 0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04701 D40 -3.12787 0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08429 -0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 -0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 -0.00000 0.00000 -0.00000 -0.00000 1.02253 D45 0.09482 0.00000 0.00000 0.00000 0.00000 0.09483 D46 -3.03372 0.00000 0.00000 0.00000 0.00000 -3.03372 D47 -1.96088 0.00000 0.00000 0.00001 0.00001 -1.96087 D48 1.19377 0.00000 0.00000 0.00000 0.00000 1.19377 D49 2.22410 0.00000 0.00000 0.00001 0.00001 2.22411 D50 -0.90444 0.00000 0.00000 0.00000 0.00000 -0.90444 D51 -3.10619 0.00000 0.00000 0.00000 0.00000 -3.10619 D52 -0.03186 0.00000 0.00000 0.00000 0.00000 -0.03186 D53 -0.02331 0.00000 0.00000 -0.00000 -0.00000 -0.02331 D54 3.05102 0.00000 0.00000 -0.00000 -0.00000 3.05102 D55 0.06023 -0.00000 0.00000 -0.00000 -0.00000 0.06023 D56 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D57 -3.02156 -0.00000 0.00000 -0.00000 -0.00000 -3.02156 D58 0.07757 0.00000 0.00000 -0.00000 -0.00000 0.07757 D59 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 0.00000 0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09826 0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 0.00000 0.00000 -0.00000 -0.00000 -3.11445 D73 -3.06971 0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 0.00000 0.00000 -0.00000 -0.00000 0.01430 D75 0.00585 -0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 0.00000 0.00000 -3.12784 D78 0.00313 0.00000 0.00000 0.00000 0.00000 0.00314 D79 -3.08222 0.00000 0.00000 0.00004 0.00004 -3.08218 D80 0.05955 0.00000 0.00000 0.00004 0.00004 0.05959 D81 0.07054 0.00000 0.00000 0.00004 0.00004 0.07059 D82 -3.07087 0.00000 0.00000 0.00004 0.00004 -3.07083 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00000 0.00000 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00257 D86 -3.13376 0.00000 0.00000 0.00000 0.00000 -3.13375 D87 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 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=-2.816916D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196436 5.350188 7.723158 2 9 0 -0.349430 7.412048 1.489260 3 9 0 2.971406 10.154755 4.811137 4 8 0 2.745305 5.923763 5.047993 5 1 0 1.798616 5.737172 4.995725 6 7 0 5.143333 6.097602 1.608034 7 7 0 4.904029 8.155712 2.515015 8 7 0 4.750548 7.200101 3.456650 9 7 0 1.891737 7.720059 8.748353 10 7 0 -0.117096 9.163166 15.934890 11 6 0 5.137812 7.444164 1.428361 12 6 0 4.891385 5.983088 2.897813 13 6 0 4.430254 7.545449 4.817264 14 6 0 2.935059 7.315247 5.140263 15 6 0 2.024676 8.095441 4.133443 16 6 0 1.202129 7.392423 3.247959 17 6 0 0.435221 8.101056 2.335389 18 6 0 0.406707 9.497959 2.326261 19 6 0 1.253131 10.175423 3.178917 20 6 0 2.059726 9.487345 4.041066 21 6 0 2.584423 7.837526 6.475200 22 6 0 2.216599 7.116235 7.597410 23 6 0 1.753629 5.498228 9.345096 24 6 0 1.639252 6.840777 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062257 6.429264 12.132882 27 6 0 0.706646 6.900057 13.386424 28 6 0 0.548781 8.276649 13.592383 29 6 0 0.751067 9.173223 12.534587 30 6 0 1.105972 8.692031 11.285526 31 6 0 0.181534 8.766089 14.884560 32 1 0 5.317197 7.915496 0.471510 33 1 0 4.802877 5.067295 3.464007 34 1 0 1.185816 6.309778 3.205629 35 1 0 -0.324345 9.998868 1.692540 36 1 0 2.602150 8.914918 6.603878 37 1 0 1.589008 4.616061 9.948803 38 1 0 1.185122 5.360344 11.995482 39 1 0 0.551941 6.208745 14.207485 40 1 0 0.628555 10.238484 12.697435 41 1 0 1.264155 9.377132 10.460257 42 1 0 4.686268 8.593305 4.959630 43 1 0 5.020463 6.926667 5.497966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042314 0.000000 3 F 5.671359 5.439233 0.000000 4 O 2.790476 4.945397 4.243645 0.000000 5 H 2.783327 4.440114 4.574337 0.966317 0.000000 6 N 6.829171 5.649100 5.606927 4.196913 4.774254 7 N 6.505903 5.404077 3.606021 4.007201 4.652618 8 N 5.305540 5.470404 3.705396 2.860491 3.636319 9 N 2.600030 7.603429 4.753431 4.200944 4.245319 10 N 9.344719 14.553233 11.587061 11.713736 11.622078 11 C 7.256783 5.487675 4.846008 4.597547 5.175919 12 C 5.563027 5.611782 4.974931 3.038495 3.745255 13 C 4.272392 5.825700 2.989441 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522386 3.618717 2.365658 2.464122 2.521125 16 C 5.018643 2.345366 3.633778 2.788992 2.479988 17 C 6.300572 1.344003 4.096247 4.175561 3.811061 18 C 7.038014 2.371358 3.630932 5.064755 4.817361 19 C 6.694987 3.613777 2.370029 4.878181 4.826637 20 C 5.540087 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800701 2.878961 2.392759 2.686601 22 C 1.770634 6.631855 4.191140 2.863748 2.974103 23 C 1.687803 8.354623 6.612338 4.430531 4.356162 24 C 2.559170 8.494020 6.076748 4.895022 4.861297 25 C 3.990339 9.714186 7.079217 6.353916 6.296958 26 C 4.679363 10.781717 8.433985 7.299578 7.208344 27 C 6.057570 11.954912 9.447632 8.639370 8.540991 28 C 6.762156 12.167165 9.300897 9.130575 9.050611 29 C 6.313045 11.238865 8.095986 8.401492 8.350943 30 C 5.004747 9.986159 6.894717 7.018372 6.983734 31 C 8.186201 13.474027 10.544460 10.555084 10.467967 32 H 8.300985 5.779268 5.417507 5.614786 6.131398 33 H 5.001392 5.995312 5.572369 2.734255 3.438093 34 H 4.727603 2.553019 4.533193 2.444446 1.976827 35 H 8.020781 2.594916 4.540035 6.106414 5.794830 36 H 3.758284 6.093420 2.210762 3.374653 3.651013 37 H 2.421034 9.118056 7.680090 5.202408 5.082696 38 H 4.390400 10.814112 8.819977 7.142774 7.036687 39 H 6.744478 12.806781 10.474549 9.422758 9.307690 40 H 7.148226 11.600361 8.227373 9.033904 8.997066 41 H 4.957533 9.324376 5.952475 6.588791 6.587569 42 H 4.934993 6.228731 2.323990 3.301758 4.061691 43 H 3.925799 6.718711 3.884704 2.526785 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011829 6.936729 6.036993 0.000000 10 N 15.566907 14.363833 13.537136 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012203 15.524445 12 C 1.319137 2.206125 1.346571 6.800278 14.323517 13 C 3.592200 2.428422 1.439835 4.682736 12.120108 14 C 4.340021 3.387500 2.478672 3.777659 11.369011 15 C 4.482753 3.303576 2.947890 4.632060 12.041651 16 C 4.460830 3.850179 3.559749 5.553129 12.877659 17 C 5.168094 4.472751 4.548735 6.587314 13.652090 18 C 5.874854 4.697145 5.042508 6.827116 13.622820 19 C 5.850639 4.224815 4.600174 6.120069 12.869228 20 C 5.188317 3.491724 3.579601 5.030912 12.095730 21 C 5.767553 4.600531 3.769622 2.379251 9.926795 22 C 6.743591 5.842391 4.855288 1.339705 8.896608 23 C 8.468263 7.977296 6.822880 2.304714 7.768961 24 C 8.874413 8.025366 7.009404 1.339942 6.856458 25 C 10.296604 9.332821 8.372380 2.436479 5.385723 26 C 11.293255 10.499676 9.459106 3.716077 4.829116 27 C 12.611844 11.721016 10.725837 4.856804 3.506407 28 C 13.018556 11.903399 11.024831 5.057465 2.591648 29 C 12.171319 10.893771 10.114247 4.212883 3.509397 30 C 10.802092 9.572603 8.763565 2.828321 4.830575 31 C 14.422427 13.254439 12.406664 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590615 14.018031 34 H 4.273087 4.208269 3.682798 5.762725 13.110052 35 H 6.717330 5.604426 6.058029 7.738765 14.268352 36 H 6.273224 4.753298 4.178667 2.555611 9.722330 37 H 9.186764 8.875793 7.669462 3.341785 7.708449 38 H 11.140469 10.560473 9.434438 4.075708 5.628158 39 H 13.410422 12.627161 11.584107 5.820760 3.487140 40 H 12.669055 11.238296 10.564786 4.851118 3.491907 41 H 10.206135 8.824252 8.120647 2.463811 5.650243 42 H 4.203646 2.493000 2.050390 4.788151 11.993889 43 H 3.979199 3.228328 2.077160 4.580766 11.845920 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318213 3.260436 1.546910 0.000000 15 C 4.175314 3.769196 2.560645 1.565626 0.000000 16 C 4.336267 3.964775 3.592621 2.567064 1.398178 17 C 4.834105 4.965834 4.735893 3.838490 2.399874 18 C 5.235233 5.726546 5.119211 4.367540 2.801926 19 C 5.061124 5.558020 4.437911 3.854396 2.415104 20 C 4.524978 4.648132 3.161146 2.586977 1.395405 21 C 5.669666 4.643136 2.498230 1.475729 2.421500 22 C 6.833607 5.524918 3.579624 2.567754 3.604822 23 C 8.826894 7.186659 5.644174 4.730534 5.829263 24 C 9.026531 7.612847 5.691732 4.790217 5.745889 25 C 10.389372 9.037840 7.010299 6.158537 7.019355 26 C 11.498997 10.007387 8.130654 7.293084 8.227602 27 C 12.764268 11.329776 9.365484 8.552039 9.422515 28 C 13.027497 11.768282 9.623056 8.834984 9.575106 29 C 12.065713 10.962965 8.703053 7.930820 8.565215 30 C 10.722714 9.592781 7.362330 6.557845 7.235483 31 C 14.400745 13.176110 10.995091 10.229279 10.928561 32 H 1.081618 3.130889 4.450751 5.275618 4.927761 33 H 3.147307 1.080318 2.848051 3.369254 4.163678 34 H 4.479262 3.732656 3.827613 2.795287 2.180165 35 H 6.035848 6.692011 6.195916 5.450901 3.885736 36 H 5.947997 5.250823 2.899897 2.193614 2.666096 37 H 9.653502 7.905120 6.556423 5.676223 6.790752 38 H 11.473016 9.843362 8.175107 7.340159 8.366436 39 H 13.633139 12.115708 10.247162 9.440239 10.354463 40 H 12.455266 11.502726 9.154368 8.424733 8.937771 41 H 10.015823 9.048032 6.724776 5.945218 6.499977 42 H 3.740893 3.332626 1.088033 2.175499 2.830993 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538918 4.671890 4.971235 4.254831 2.987008 22 C 4.474724 5.641989 6.060802 5.459852 4.277190 23 C 6.408370 7.592688 8.189999 7.755541 6.643755 24 C 6.517570 7.594736 7.959700 7.358787 6.286148 25 C 7.820595 8.806851 9.050470 8.391023 7.397358 26 C 8.938071 9.958862 10.296429 9.707916 8.707715 27 C 10.162500 11.119417 11.365133 10.734051 9.790842 28 C 10.402684 11.258936 11.333018 10.608569 9.745584 29 C 9.466582 10.260260 10.219293 9.422581 8.599486 30 C 8.142524 8.994671 9.022578 8.242524 7.350127 31 C 11.761762 12.569340 12.581621 11.838775 11.028561 32 H 4.991599 5.228974 5.482446 5.380889 5.081688 33 H 4.291653 5.436350 6.344412 6.226954 5.233996 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142868 1.089472 2.174608 3.385413 36 H 3.942112 4.855713 4.843337 3.890897 2.681399 37 H 7.263551 8.452247 9.128741 8.766452 7.671528 38 H 8.980467 10.069322 10.546071 10.045965 9.003876 39 H 11.042421 12.022526 12.328970 11.741189 10.787896 40 H 9.885426 10.581965 10.399944 9.539196 8.805975 41 H 7.480652 8.266134 8.179957 7.324978 6.469242 42 H 4.063393 5.019995 5.105651 4.178572 2.922634 43 H 4.456359 5.692585 6.161007 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025741 4.730216 3.019366 2.507698 1.400912 27 C 7.222874 5.986599 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216390 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421081 30 C 5.104432 4.161589 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694552 4.223811 32 H 6.596850 7.812233 9.863201 10.017687 11.360722 33 H 4.654353 5.288857 6.638586 7.237680 8.683228 34 H 3.870428 4.582644 6.218849 6.559057 7.926912 35 H 6.000514 7.045101 9.117859 8.853724 9.880141 36 H 1.085194 2.090697 4.461842 3.871138 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941247 38 H 6.210312 4.846662 2.714177 2.746279 2.166531 39 H 8.159175 6.876606 5.058825 4.653252 3.404733 40 H 6.950268 6.187130 5.913882 4.624603 3.405423 41 H 4.471484 3.770238 4.065595 2.666618 2.148207 42 H 2.699242 3.903701 6.116550 5.923463 7.116789 43 H 2.778298 3.507885 5.245289 5.415550 6.729249 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452039 3.716600 32 H 12.502040 13.750756 13.965155 12.959523 11.631008 33 H 9.539213 10.890017 11.444706 10.749475 9.379870 34 H 8.928908 10.209143 10.590517 9.768202 8.424146 35 H 11.120499 12.141354 12.055483 10.926490 9.786675 36 H 6.254569 7.324993 7.311834 6.218242 4.919964 37 H 2.887105 4.220479 5.268553 5.306237 4.316675 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322985 9.471818 9.578283 8.555821 7.269472 43 H 7.741893 8.990967 9.345479 8.531634 7.206635 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863394 4.163150 0.000000 34 H 11.976621 5.207884 3.833230 0.000000 35 H 13.259149 6.136640 7.331229 4.263732 0.000000 36 H 8.628512 6.780580 5.431960 4.510084 5.818983 37 H 6.600410 10.705361 7.251561 6.964311 10.039991 38 H 4.577451 12.506189 9.271466 8.840980 11.399342 39 H 2.671262 14.638910 11.610154 11.020564 13.105600 40 H 2.674189 13.298605 11.376395 10.287840 11.048672 41 H 4.595639 10.878354 8.946773 7.876828 8.932119 42 H 10.900766 4.582654 3.831871 4.532569 6.144569 43 H 10.719461 5.131384 2.764344 4.509976 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611532 2.214944 0.000000 39 H 8.327158 4.663531 2.452277 0.000000 40 H 6.540516 6.331595 4.959713 4.304059 0.000000 41 H 4.107984 4.799470 4.300900 4.958593 2.480097 42 H 2.674048 7.092485 8.497839 10.406806 8.890741 43 H 3.320304 6.076490 7.705901 9.815234 9.060317 41 42 43 41 H 0.000000 42 H 6.525499 0.000000 43 H 6.688718 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169518 0.0584899 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4939352478 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1979. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3459 1166. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3180 1091. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 5 cycles NFock= 5 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 0.000000866 0.000000131 0.000000253 2 9 -0.000001193 -0.000001353 0.000000576 3 9 -0.000001273 -0.000000040 -0.000000517 4 8 0.000000122 0.000000002 0.000000038 5 1 0.000000055 -0.000000322 0.000000299 6 7 -0.000000743 0.000000325 -0.000000546 7 7 -0.000001162 0.000000306 -0.000000708 8 7 -0.000000666 0.000000380 -0.000000549 9 7 0.000000397 0.000000126 0.000000031 10 7 0.000001603 0.000000327 0.000000334 11 6 -0.000001231 0.000000269 -0.000000682 12 6 -0.000000444 0.000000381 -0.000000410 13 6 -0.000000499 0.000000415 -0.000000484 14 6 -0.000000325 0.000000042 -0.000000168 15 6 -0.000000737 -0.000000386 0.000000038 16 6 -0.000000783 -0.000000689 0.000000226 17 6 -0.000001190 -0.000000979 0.000000339 18 6 -0.000001560 -0.000001012 0.000000201 19 6 -0.000001654 -0.000000766 -0.000000101 20 6 -0.000001190 -0.000000264 -0.000000133 21 6 -0.000000173 0.000000092 -0.000000219 22 6 0.000000263 0.000000065 0.000000074 23 6 0.000001176 0.000000157 0.000000296 24 6 0.000000852 0.000000130 0.000000302 25 6 0.000001025 0.000000222 0.000000213 26 6 0.000001533 0.000000268 0.000000353 27 6 0.000001667 0.000000306 0.000000406 28 6 0.000001335 0.000000247 0.000000271 29 6 0.000000825 0.000000206 0.000000165 30 6 0.000000689 0.000000122 0.000000091 31 6 0.000001444 0.000000317 0.000000374 32 1 -0.000001564 0.000000213 -0.000000763 33 1 -0.000000044 0.000000391 -0.000000316 34 1 -0.000000479 -0.000000715 0.000000363 35 1 -0.000001919 -0.000001321 0.000000314 36 1 -0.000000465 0.000000111 -0.000000236 37 1 0.000001568 0.000000160 0.000000460 38 1 0.000001811 0.000000268 0.000000472 39 1 0.000002066 0.000000330 0.000000530 40 1 0.000000541 0.000000198 0.000000063 41 1 0.000000290 0.000000135 0.000000005 42 1 -0.000000731 0.000000537 -0.000000688 43 1 -0.000000107 0.000000670 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000723 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 0.000000020 Search for a local minimum. Step number 68 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 68 DE= 4.46D-11 DEPred=-2.82D-12 R=-1.58D+01 Trust test=-1.58D+01 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00274 0.00417 0.00470 0.00652 Eigenvalues --- 0.01160 0.01513 0.01544 0.01694 0.01799 Eigenvalues --- 0.01827 0.01837 0.01896 0.02040 0.02073 Eigenvalues --- 0.02075 0.02109 0.02138 0.02143 0.02179 Eigenvalues --- 0.02180 0.02196 0.02211 0.02217 0.02280 Eigenvalues --- 0.02330 0.02402 0.02486 0.02493 0.02529 Eigenvalues --- 0.02590 0.03451 0.04408 0.04763 0.05047 Eigenvalues --- 0.05532 0.06299 0.06559 0.07108 0.07317 Eigenvalues --- 0.07772 0.08373 0.09357 0.12077 0.12737 Eigenvalues --- 0.15255 0.15724 0.15832 0.15942 0.15954 Eigenvalues --- 0.15992 0.16004 0.16006 0.16040 0.16174 Eigenvalues --- 0.16241 0.16475 0.18898 0.20950 0.22032 Eigenvalues --- 0.22559 0.22971 0.23003 0.23610 0.23701 Eigenvalues --- 0.23879 0.24268 0.24661 0.24814 0.24952 Eigenvalues --- 0.25044 0.25240 0.25686 0.25885 0.26396 Eigenvalues --- 0.27482 0.29028 0.32206 0.33529 0.34344 Eigenvalues --- 0.34346 0.34830 0.34965 0.35238 0.35329 Eigenvalues --- 0.35368 0.35396 0.35448 0.35567 0.35765 Eigenvalues --- 0.35838 0.35993 0.36285 0.37034 0.40243 Eigenvalues --- 0.40677 0.40865 0.41307 0.41942 0.42491 Eigenvalues --- 0.43356 0.44371 0.44851 0.45588 0.45825 Eigenvalues --- 0.46431 0.46651 0.46779 0.47420 0.48934 Eigenvalues --- 0.49364 0.51146 0.51667 0.52389 0.52446 Eigenvalues --- 0.53582 0.54414 0.55247 0.56700 0.57159 Eigenvalues --- 0.60089 0.66787 1.27056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-6.76690591D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.32381664D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 -0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 -0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 -0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00001 0.00001 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 0.00000 0.00000 -0.77011 D7 1.29464 -0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D9 3.13697 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-3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09826 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 -0.00000 0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08473 D72 -3.11445 -0.00000 0.00000 0.00001 0.00001 -3.11445 D73 -3.06971 -0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 0.00000 0.00000 -0.00001 -0.00001 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 -3.08218 -0.00000 0.00000 -0.00007 -0.00007 -3.08225 D80 0.05959 -0.00000 0.00000 -0.00007 -0.00007 0.05952 D81 0.07059 -0.00000 0.00000 -0.00007 -0.00007 0.07052 D82 -3.07083 -0.00000 0.00000 -0.00007 -0.00007 -3.07090 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 0.00000 -0.00001 -0.00001 0.00801 D85 0.00257 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00001 -0.00001 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13915 D88 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 0.00000 0.00000 0.00001 0.00001 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-7.942447D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196462 5.350185 7.723164 2 9 0 -0.349447 7.412014 1.489288 3 9 0 2.971396 10.154753 4.811131 4 8 0 2.745331 5.923759 5.047997 5 1 0 1.798643 5.737160 4.995733 6 7 0 5.143336 6.097626 1.608020 7 7 0 4.904019 8.155731 2.515006 8 7 0 4.750552 7.200118 3.456640 9 7 0 1.891746 7.720056 8.748354 10 7 0 -0.117114 9.163177 15.934879 11 6 0 5.137801 7.444188 1.428349 12 6 0 4.891397 5.983107 2.897800 13 6 0 4.430264 7.545460 4.817257 14 6 0 2.935073 7.315245 5.140265 15 6 0 2.024677 8.095431 4.133450 16 6 0 1.202127 7.392405 3.247974 17 6 0 0.435206 8.101030 2.335409 18 6 0 0.406680 9.497933 2.326280 19 6 0 1.253107 10.175405 3.178927 20 6 0 2.059715 9.487334 4.041070 21 6 0 2.584438 7.837523 6.475202 22 6 0 2.216615 7.116233 7.597413 23 6 0 1.753646 5.498226 9.345099 24 6 0 1.639260 6.840775 9.727414 25 6 0 1.264653 7.316666 11.067936 26 6 0 1.062179 6.429260 12.132863 27 6 0 0.706562 6.900057 13.386402 28 6 0 0.548772 8.276655 13.592377 29 6 0 0.751137 9.173232 12.534598 30 6 0 1.106046 8.692037 11.285539 31 6 0 0.181521 8.766098 14.884551 32 1 0 5.317175 7.915523 0.471497 33 1 0 4.802902 5.067312 3.463994 34 1 0 1.185822 6.309759 3.205646 35 1 0 -0.324382 9.998835 1.692565 36 1 0 2.602160 8.914916 6.603879 37 1 0 1.589032 4.616058 9.948807 38 1 0 1.184979 5.360335 11.995450 39 1 0 0.551795 6.208742 14.207449 40 1 0 0.628682 10.238498 12.697459 41 1 0 1.264289 9.377140 10.460284 42 1 0 4.686270 8.593319 4.959623 43 1 0 5.020483 6.926683 5.497955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042300 0.000000 3 F 5.671361 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783323 4.440111 4.574337 0.966317 0.000000 6 N 6.829181 5.649105 5.606918 4.196915 4.774254 7 N 6.505910 5.404083 3.606010 4.007203 4.652617 8 N 5.305549 5.470408 3.705390 2.860493 3.636319 9 N 2.600030 7.603412 4.753432 4.200944 4.245317 10 N 9.344721 14.553200 11.587057 11.713737 11.622076 11 C 7.256790 5.487681 4.845997 4.597549 5.175919 12 C 5.563038 5.611785 4.974924 3.038497 3.745255 13 C 4.272400 5.825703 2.989438 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522381 3.618717 2.365658 2.464122 2.521124 16 C 5.018633 2.345366 3.633778 2.788992 2.479985 17 C 6.300560 1.344003 4.096247 4.175561 3.811058 18 C 7.038003 2.371358 3.630932 5.064755 4.817360 19 C 6.694979 3.613777 2.370029 4.878181 4.826636 20 C 5.540082 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800696 2.878962 2.392759 2.686602 22 C 1.770633 6.631843 4.191141 2.863748 2.974102 23 C 1.687803 8.354601 6.612339 4.430532 4.356157 24 C 2.559170 8.493997 6.076749 4.895024 4.861294 25 C 3.990340 9.714159 7.079217 6.353917 6.296954 26 C 4.679364 10.781659 8.433989 7.299580 7.208329 27 C 6.057571 11.954855 9.447634 8.639371 8.540978 28 C 6.762157 12.167134 9.300895 9.130576 9.050608 29 C 6.313046 11.238863 8.095979 8.401493 8.350950 30 C 5.004748 9.986163 6.894710 7.018373 6.983742 31 C 8.186203 13.473994 10.544456 10.555085 10.467964 32 H 8.300992 5.779275 5.417495 5.614788 6.131397 33 H 5.001407 5.995314 5.572365 2.734257 3.438093 34 H 4.727593 2.553018 4.533193 2.444447 1.976823 35 H 8.020767 2.594916 4.540035 6.106414 5.794827 36 H 3.758284 6.093417 2.210764 3.374654 3.651015 37 H 2.421034 9.118033 7.680091 5.202408 5.082692 38 H 4.390402 10.814031 8.819987 7.142776 7.036663 39 H 6.744479 12.806705 10.474553 9.422759 9.307671 40 H 7.148227 11.600380 8.227362 9.033905 8.997080 41 H 4.957534 9.324410 5.952464 6.588792 6.587588 42 H 4.934999 6.228736 2.323988 3.301757 4.061691 43 H 3.925811 6.718713 3.884703 2.526783 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011834 6.936730 6.036997 0.000000 10 N 15.566915 14.363833 13.537142 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524447 12 C 1.319137 2.206125 1.346571 6.800284 14.323528 13 C 3.592200 2.428422 1.439835 4.682742 12.120114 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482752 3.303575 2.947890 4.632053 12.041639 16 C 4.460833 3.850183 3.559752 5.553117 12.877639 17 C 5.168095 4.472754 4.548737 6.587299 13.652062 18 C 5.874852 4.697145 5.042508 6.827100 13.622789 19 C 5.850634 4.224812 4.600172 6.120058 12.869204 20 C 5.188312 3.491719 3.579598 5.030905 12.095716 21 C 5.767553 4.600529 3.769623 2.379251 9.926793 22 C 6.743595 5.842393 4.855293 1.339705 8.896607 23 C 8.468275 7.977303 6.822891 2.304714 7.768964 24 C 8.874423 8.025372 7.009413 1.339942 6.856459 25 C 10.296613 9.332825 8.372389 2.436479 5.385724 26 C 11.293279 10.499696 9.459131 3.716078 4.829116 27 C 12.611865 11.721033 10.725859 4.856804 3.506407 28 C 13.018564 11.903401 11.024838 5.057464 2.591648 29 C 12.171314 10.893758 10.114239 4.212880 3.509397 30 C 10.802086 9.572590 8.763556 2.828318 4.830575 31 C 14.422435 13.254440 12.406671 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437892 33 H 2.149903 3.232512 2.133461 6.590625 14.018047 34 H 4.273094 4.208276 3.682803 5.762714 13.110034 35 H 6.717329 5.604428 6.058030 7.738747 14.268314 36 H 6.273222 4.753293 4.178664 2.555611 9.722327 37 H 9.186776 8.875800 7.669472 3.341785 7.708455 38 H 11.140507 10.560507 9.434478 4.075713 5.628157 39 H 13.410452 12.627187 11.584139 5.820761 3.487140 40 H 12.669040 11.238272 10.564766 4.851114 3.491908 41 H 10.206116 8.824224 8.120621 2.463805 5.650242 42 H 4.203646 2.493000 2.050390 4.788155 11.993893 43 H 3.979199 3.228329 2.077160 4.580778 11.845936 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260436 1.546910 0.000000 15 C 4.175312 3.769195 2.560646 1.565627 0.000000 16 C 4.336271 3.964777 3.592623 2.567064 1.398178 17 C 4.834107 4.965835 4.735895 3.838490 2.399874 18 C 5.235231 5.726545 5.119212 4.367540 2.801926 19 C 5.061119 5.558017 4.437912 3.854396 2.415104 20 C 4.524972 4.648129 3.161146 2.586977 1.395405 21 C 5.669665 4.643138 2.498231 1.475729 2.421498 22 C 6.833610 5.524924 3.579629 2.567754 3.604817 23 C 8.826902 7.186672 5.644184 4.730535 5.829255 24 C 9.026537 7.612858 5.691742 4.790218 5.745880 25 C 10.389377 9.037852 7.010308 6.158537 7.019345 26 C 11.499017 10.007414 8.130682 7.293088 8.227583 27 C 12.764285 11.329801 9.365508 8.552041 9.422497 28 C 13.027500 11.768293 9.623064 8.834984 9.575095 29 C 12.065703 10.962961 8.703044 7.930817 8.565212 30 C 10.722703 9.592776 7.362319 6.557842 7.235482 31 C 14.400747 13.176121 10.995098 10.229278 10.928549 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369254 4.163677 34 H 4.479269 3.732661 3.827617 2.795287 2.180166 35 H 6.035848 6.692011 6.195917 5.450902 3.885735 36 H 5.947993 5.250822 2.899895 2.193614 2.666095 37 H 9.653511 7.905133 6.556432 5.676224 6.790744 38 H 11.473049 9.843404 8.175151 7.340167 8.366414 39 H 13.633164 12.115742 10.247197 9.440243 10.354440 40 H 12.455246 11.502712 9.154346 8.424726 8.937772 41 H 10.015800 9.048013 6.724746 5.945211 6.499985 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538914 4.671886 4.971231 4.254828 2.987007 22 C 4.474715 5.641978 6.060792 5.459844 4.277185 23 C 6.408356 7.592669 8.189981 7.755528 6.643748 24 C 6.517555 7.594716 7.959681 7.358774 6.286140 25 C 7.820578 8.806828 9.050447 8.391006 7.397348 26 C 8.938036 9.958815 10.296383 9.707884 8.707698 27 C 10.162465 11.119371 11.365086 10.734018 9.790825 28 C 10.402665 11.258910 11.332990 10.608547 9.745571 29 C 9.466579 10.260258 10.219288 9.422574 8.599480 30 C 8.142526 8.994673 9.022578 8.242522 7.350123 31 C 11.761742 12.569313 12.581592 11.838753 11.028548 32 H 4.991602 5.228977 5.482444 5.380882 5.081682 33 H 4.291654 5.436351 6.344411 6.226951 5.233993 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843335 3.890896 2.681398 37 H 7.263536 8.452229 9.128723 8.766440 7.671521 38 H 8.980419 10.069257 10.546009 10.045925 9.003857 39 H 11.042376 12.022465 12.328909 11.741147 10.787875 40 H 9.885436 10.581978 10.399955 9.539199 8.805973 41 H 7.480672 8.266162 8.179982 7.324992 6.469247 42 H 4.063396 5.019999 5.105655 4.178574 2.922635 43 H 4.456361 5.692587 6.161008 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470987 0.000000 26 C 6.025745 4.730218 3.019367 2.507699 1.400912 27 C 7.222876 5.986601 4.403821 3.776458 2.420808 28 C 7.415588 6.329920 5.216393 4.264840 2.794078 29 C 6.470038 5.545690 4.968259 3.756249 2.421082 30 C 5.104427 4.161586 3.792772 2.477750 1.401482 31 C 8.795078 7.743775 6.620882 5.694553 4.223811 32 H 6.596848 7.812234 9.863208 10.017691 11.360725 33 H 4.654356 5.288866 6.638603 7.237695 8.683244 34 H 3.870425 4.582635 6.218834 6.559042 7.926895 35 H 6.000509 7.045089 9.117837 8.853701 9.880113 36 H 1.085194 2.090698 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210320 4.846667 2.714176 2.746281 2.166532 39 H 8.159179 6.876609 5.058826 4.653253 3.404733 40 H 6.950261 6.187127 5.913885 4.624603 3.405423 41 H 4.471475 3.770234 4.065597 2.666618 2.148207 42 H 2.699242 3.903705 6.116558 5.923471 7.116796 43 H 2.778302 3.507895 5.245306 5.415568 6.729267 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502056 13.750770 13.965155 12.959511 11.630997 33 H 9.539245 10.890047 11.444721 10.749476 9.379869 34 H 8.928872 10.209110 10.590500 9.768202 8.424149 35 H 11.120442 12.141296 12.055448 10.926484 9.786674 36 H 6.254573 7.324996 7.311832 6.218235 4.919957 37 H 2.887105 4.220481 5.268559 5.306244 4.316681 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323014 9.471843 9.578288 8.555806 7.269454 43 H 7.741938 8.991008 9.345496 8.531626 7.206624 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863409 4.163150 0.000000 34 H 11.976603 5.207891 3.833234 0.000000 35 H 13.259112 6.136640 7.331228 4.263732 0.000000 36 H 8.628509 6.780575 5.431961 4.510082 5.818980 37 H 6.600416 10.705369 7.251578 6.964296 10.039969 38 H 4.577450 12.506219 9.271514 8.840930 11.399266 39 H 2.671262 14.638931 11.610194 11.020519 13.105526 40 H 2.674189 13.298583 11.376385 10.287852 11.048685 41 H 4.595639 10.878331 8.946758 7.876849 8.932148 42 H 10.900771 4.582654 3.831871 4.532573 6.144572 43 H 10.719477 5.131384 2.764344 4.509978 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611541 2.214939 0.000000 39 H 8.327163 4.663532 2.452276 0.000000 40 H 6.540504 6.331603 4.959713 4.304058 0.000000 41 H 4.107969 4.799476 4.300900 4.958592 2.480097 42 H 2.674045 7.092492 8.497887 10.406843 8.890710 43 H 3.320305 6.076507 7.705970 9.815289 9.060292 41 42 43 41 H 0.000000 42 H 6.525458 0.000000 43 H 6.688681 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169514 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4942199677 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000063 -0.000036 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 291. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2310 1645. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 291. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1946 1830. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000821 0.000000112 0.000000269 2 9 -0.000001175 -0.000001344 0.000000581 3 9 -0.000001247 -0.000000003 -0.000000463 4 8 0.000000108 -0.000000040 0.000000021 5 1 0.000000097 -0.000000307 0.000000291 6 7 -0.000000797 0.000000263 -0.000000539 7 7 -0.000001172 0.000000298 -0.000000696 8 7 -0.000000668 0.000000349 -0.000000567 9 7 0.000000391 0.000000114 0.000000026 10 7 0.000001597 0.000000327 0.000000343 11 6 -0.000001190 0.000000324 -0.000000647 12 6 -0.000000410 0.000000396 -0.000000399 13 6 -0.000000496 0.000000428 -0.000000495 14 6 -0.000000369 0.000000101 -0.000000119 15 6 -0.000000745 -0.000000425 0.000000023 16 6 -0.000000799 -0.000000648 0.000000211 17 6 -0.000001196 -0.000001000 0.000000354 18 6 -0.000001613 -0.000001104 0.000000175 19 6 -0.000001631 -0.000000628 -0.000000075 20 6 -0.000001188 -0.000000357 -0.000000190 21 6 -0.000000175 0.000000012 -0.000000138 22 6 0.000000328 0.000000141 0.000000060 23 6 0.000001179 0.000000145 0.000000294 24 6 0.000000823 0.000000170 0.000000225 25 6 0.000001046 0.000000211 0.000000234 26 6 0.000001547 0.000000255 0.000000357 27 6 0.000001689 0.000000377 0.000000440 28 6 0.000001328 0.000000247 0.000000274 29 6 0.000000780 0.000000182 0.000000204 30 6 0.000000674 0.000000137 0.000000098 31 6 0.000001472 0.000000292 0.000000300 32 1 -0.000001560 0.000000216 -0.000000774 33 1 -0.000000045 0.000000392 -0.000000310 34 1 -0.000000474 -0.000000702 0.000000380 35 1 -0.000001915 -0.000001316 0.000000297 36 1 -0.000000467 0.000000099 -0.000000250 37 1 0.000001581 0.000000158 0.000000477 38 1 0.000001840 0.000000263 0.000000452 39 1 0.000002081 0.000000337 0.000000520 40 1 0.000000530 0.000000178 0.000000052 41 1 0.000000272 0.000000131 -0.000000013 42 1 -0.000000725 0.000000537 -0.000000697 43 1 -0.000000127 0.000000682 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000724 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 0.000000020 Search for a local minimum. Step number 69 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 69 DE= -3.59D-11 DEPred=-7.94D-12 R= 4.52D+00 Trust test= 4.52D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00275 0.00415 0.00468 0.00648 Eigenvalues --- 0.01155 0.01504 0.01537 0.01695 0.01798 Eigenvalues --- 0.01827 0.01836 0.01930 0.02044 0.02073 Eigenvalues --- 0.02075 0.02102 0.02138 0.02143 0.02178 Eigenvalues --- 0.02181 0.02195 0.02211 0.02217 0.02277 Eigenvalues --- 0.02321 0.02401 0.02487 0.02490 0.02527 Eigenvalues --- 0.02606 0.03451 0.04412 0.04751 0.05045 Eigenvalues --- 0.05533 0.06293 0.06561 0.07108 0.07313 Eigenvalues --- 0.07767 0.08372 0.09362 0.12036 0.12752 Eigenvalues --- 0.15277 0.15718 0.15831 0.15941 0.15952 Eigenvalues --- 0.15991 0.16003 0.16006 0.16037 0.16178 Eigenvalues --- 0.16248 0.16467 0.18879 0.20987 0.22030 Eigenvalues --- 0.22562 0.22960 0.23002 0.23607 0.23723 Eigenvalues --- 0.23884 0.24266 0.24667 0.24795 0.24955 Eigenvalues --- 0.25053 0.25231 0.25679 0.25889 0.26373 Eigenvalues --- 0.27434 0.29028 0.32191 0.33512 0.34336 Eigenvalues --- 0.34369 0.34840 0.34965 0.35240 0.35330 Eigenvalues --- 0.35369 0.35400 0.35449 0.35566 0.35765 Eigenvalues --- 0.35837 0.35989 0.36295 0.37075 0.40249 Eigenvalues --- 0.40592 0.40847 0.41295 0.41949 0.42488 Eigenvalues --- 0.43324 0.44322 0.44826 0.45590 0.45835 Eigenvalues --- 0.46444 0.46646 0.46792 0.47329 0.48927 Eigenvalues --- 0.49380 0.51139 0.51680 0.52379 0.52421 Eigenvalues --- 0.53595 0.54395 0.55253 0.56659 0.57077 Eigenvalues --- 0.60098 0.66720 1.27038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-8.57550668D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.05247365D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 -0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53168 R14 2.53212 0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 -0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 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2.04289 A45 2.01050 -0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00001 -0.00001 3.13408 D5 -2.86982 -0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77011 0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 0.00000 0.00000 0.00000 0.00000 1.29464 D8 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0.00000 0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00001 0.00001 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00001 -0.00001 -3.01076 D33 -3.04746 -0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 -0.00000 0.00000 -0.00001 -0.00001 -0.92082 D36 -0.95883 -0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 -0.00000 -0.00000 -3.07159 D38 1.16782 0.00000 0.00000 -0.00001 -0.00001 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04702 D40 -3.12787 0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08429 -0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 -0.00000 0.00000 -0.00001 -0.00001 -2.17980 D44 1.02253 -0.00000 0.00000 -0.00000 -0.00000 1.02252 D45 0.09482 0.00000 0.00000 0.00001 0.00001 0.09483 D46 -3.03372 0.00000 0.00000 0.00000 0.00000 -3.03372 D47 -1.96088 0.00000 0.00000 0.00001 0.00001 -1.96087 D48 1.19376 0.00000 0.00000 0.00001 0.00001 1.19377 D49 2.22410 0.00000 0.00000 0.00001 0.00001 2.22411 D50 -0.90444 0.00000 0.00000 0.00001 0.00001 -0.90443 D51 -3.10619 0.00000 0.00000 0.00000 0.00000 -3.10619 D52 -0.03186 0.00000 0.00000 0.00000 0.00000 -0.03186 D53 -0.02331 0.00000 0.00000 -0.00000 -0.00000 -0.02331 D54 3.05102 0.00000 0.00000 -0.00000 -0.00000 3.05102 D55 0.06023 -0.00000 0.00000 -0.00000 -0.00000 0.06023 D56 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D57 -3.02156 -0.00000 0.00000 -0.00000 -0.00000 -3.02157 D58 0.07757 0.00000 0.00000 -0.00000 -0.00000 0.07757 D59 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 0.00000 0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 0.00000 0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09826 0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 0.00000 0.00000 -0.00000 -0.00000 0.09523 D66 -2.98141 0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05303 D70 -0.04511 -0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08473 0.00000 0.00000 -0.00001 -0.00001 0.08472 D72 -3.11445 0.00000 0.00000 -0.00001 -0.00001 -3.11446 D73 -3.06971 0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 0.00000 0.00000 -0.00000 -0.00000 0.01429 D75 0.00585 -0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 0.00001 0.00001 -3.12783 D78 0.00313 0.00000 0.00000 0.00001 0.00001 0.00314 D79 -3.08225 0.00000 0.00000 0.00008 0.00008 -3.08217 D80 0.05952 0.00000 0.00000 0.00008 0.00008 0.05960 D81 0.07052 0.00000 0.00000 0.00008 0.00008 0.07060 D82 -3.07090 0.00000 0.00000 0.00008 0.00008 -3.07082 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00001 0.00001 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00257 D86 -3.13376 0.00000 0.00000 0.00001 0.00001 -3.13375 D87 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14042 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00001 -0.00001 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.153140D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196431 5.350188 7.723157 2 9 0 -0.349425 7.412053 1.489251 3 9 0 2.971404 10.154757 4.811137 4 8 0 2.745298 5.923764 5.047992 5 1 0 1.798609 5.737174 4.995723 6 7 0 5.143333 6.097598 1.608039 7 7 0 4.904033 8.155708 2.515019 8 7 0 4.750546 7.200099 3.456653 9 7 0 1.891734 7.720060 8.748354 10 7 0 -0.117090 9.163162 15.934894 11 6 0 5.137817 7.444160 1.428366 12 6 0 4.891381 5.983085 2.897817 13 6 0 4.430250 7.545448 4.817266 14 6 0 2.935054 7.315248 5.140263 15 6 0 2.024675 8.095444 4.133440 16 6 0 1.202130 7.392426 3.247954 17 6 0 0.435225 8.101060 2.335382 18 6 0 0.406713 9.497963 2.326253 19 6 0 1.253136 10.175426 3.178911 20 6 0 2.059727 9.487347 4.041063 21 6 0 2.584418 7.837527 6.475200 22 6 0 2.216594 7.116236 7.597409 23 6 0 1.753626 5.498229 9.345096 24 6 0 1.639250 6.840777 9.727413 25 6 0 1.264652 7.316666 11.067939 26 6 0 1.062272 6.429264 12.132886 27 6 0 0.706661 6.900057 13.386428 28 6 0 0.548784 8.276647 13.592386 29 6 0 0.751057 9.173221 12.534587 30 6 0 1.105961 8.692030 11.285525 31 6 0 0.181539 8.766086 14.884563 32 1 0 5.317206 7.915491 0.471515 33 1 0 4.802869 5.067292 3.464012 34 1 0 1.185816 6.309781 3.205625 35 1 0 -0.324335 9.998872 1.692528 36 1 0 2.602145 8.914919 6.603878 37 1 0 1.589005 4.616062 9.948803 38 1 0 1.185147 5.360345 11.995487 39 1 0 0.551968 6.208744 14.207492 40 1 0 0.628535 10.238481 12.697433 41 1 0 1.264133 9.377130 10.460254 42 1 0 4.686264 8.593305 4.959632 43 1 0 5.020458 6.926667 5.497971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042318 0.000000 3 F 5.671360 5.439234 0.000000 4 O 2.790475 4.945397 4.243645 0.000000 5 H 2.783328 4.440114 4.574337 0.966317 0.000000 6 N 6.829167 5.649097 5.606929 4.196912 4.774253 7 N 6.505902 5.404077 3.606024 4.007202 4.652619 8 N 5.305537 5.470402 3.705398 2.860491 3.636319 9 N 2.600030 7.603435 4.753431 4.200943 4.245320 10 N 9.344719 14.553245 11.587062 11.713735 11.622080 11 C 7.256780 5.487674 4.846011 4.597547 5.175920 12 C 5.563022 5.611778 4.974932 3.038493 3.745253 13 C 4.272390 5.825699 2.989441 2.349927 3.198005 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522388 3.618717 2.365658 2.464122 2.521125 16 C 5.018646 2.345366 3.633778 2.788992 2.479989 17 C 6.300576 1.344003 4.096247 4.175561 3.811061 18 C 7.038018 2.371358 3.630932 5.064755 4.817362 19 C 6.694990 3.613777 2.370029 4.878181 4.826638 20 C 5.540089 4.077083 1.367336 3.766037 3.878576 21 C 2.809766 5.800703 2.878961 2.392759 2.686602 22 C 1.770634 6.631859 4.191140 2.863747 2.974104 23 C 1.687803 8.354630 6.612338 4.430530 4.356164 24 C 2.559170 8.494027 6.076748 4.895022 4.861299 25 C 3.990339 9.714196 7.079218 6.353915 6.296960 26 C 4.679362 10.781731 8.433984 7.299578 7.208348 27 C 6.057569 11.954927 9.447632 8.639369 8.540994 28 C 6.762155 12.167176 9.300898 9.130575 9.050613 29 C 6.313045 11.238871 8.095988 8.401492 8.350943 30 C 5.004747 9.986164 6.894718 7.018371 6.983734 31 C 8.186200 13.474038 10.544461 10.555083 10.467969 32 H 8.300984 5.779268 5.417511 5.614787 6.131398 33 H 5.001387 5.995307 5.572370 2.734252 3.438089 34 H 4.727606 2.553019 4.533193 2.444446 1.976827 35 H 8.020786 2.594916 4.540035 6.106415 5.794831 36 H 3.758284 6.093421 2.210762 3.374653 3.651013 37 H 2.421034 9.118064 7.680090 5.202408 5.082699 38 H 4.390399 10.814130 8.819976 7.142772 7.036692 39 H 6.744477 12.806799 10.474548 9.422757 9.307695 40 H 7.148226 11.600364 8.227376 9.033904 8.997065 41 H 4.957534 9.324376 5.952478 6.588791 6.587567 42 H 4.934992 6.228729 2.323990 3.301758 4.061691 43 H 3.925795 6.718711 3.884704 2.526786 3.470944 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011827 6.936728 6.036991 0.000000 10 N 15.566904 14.363833 13.537134 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012203 15.524444 12 C 1.319137 2.206125 1.346571 6.800275 14.323513 13 C 3.592200 2.428422 1.439835 4.682734 12.120105 14 C 4.340021 3.387501 2.478672 3.777659 11.369011 15 C 4.482752 3.303577 2.947890 4.632063 12.041656 16 C 4.460828 3.850180 3.559748 5.553133 12.877666 17 C 5.168091 4.472751 4.548733 6.587320 13.652100 18 C 5.874852 4.697145 5.042506 6.827122 13.622832 19 C 5.850638 4.224816 4.600173 6.120075 12.869238 20 C 5.188317 3.491726 3.579601 5.030915 12.095736 21 C 5.767552 4.600532 3.769622 2.379251 9.926795 22 C 6.743589 5.842391 4.855287 1.339705 8.896608 23 C 8.468259 7.977294 6.822877 2.304714 7.768961 24 C 8.874410 8.025365 7.009401 1.339941 6.856458 25 C 10.296601 9.332820 8.372377 2.436479 5.385723 26 C 11.293249 10.499672 9.459100 3.716076 4.829115 27 C 12.611838 11.721013 10.725831 4.856803 3.506407 28 C 13.018553 11.903398 11.024828 5.057465 2.591648 29 C 12.171319 10.893773 10.114247 4.212883 3.509397 30 C 10.802092 9.572605 8.763566 2.828321 4.830575 31 C 14.422424 13.254438 12.406662 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133461 6.590611 14.018026 34 H 4.273084 4.208269 3.682795 5.762729 13.110059 35 H 6.717326 5.604425 6.058026 7.738774 14.268368 36 H 6.273224 4.753300 4.178667 2.555611 9.722331 37 H 9.186759 8.875791 7.669459 3.341785 7.708448 38 H 11.140461 10.560467 9.434429 4.075708 5.628158 39 H 13.410414 12.627156 11.584100 5.820759 3.487139 40 H 12.669056 11.238300 10.564789 4.851118 3.491907 41 H 10.206137 8.824257 8.120650 2.463812 5.650242 42 H 4.203646 2.492999 2.050390 4.788149 11.993887 43 H 3.979199 3.228328 2.077160 4.580761 11.845914 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517520 0.000000 14 C 4.318213 3.260435 1.546910 0.000000 15 C 4.175314 3.769194 2.560645 1.565627 0.000000 16 C 4.336267 3.964772 3.592620 2.567064 1.398178 17 C 4.834104 4.965831 4.735892 3.838490 2.399874 18 C 5.235232 5.726543 5.119210 4.367540 2.801926 19 C 5.061124 5.558018 4.437910 3.854396 2.415104 20 C 4.524979 4.648132 3.161146 2.586977 1.395405 21 C 5.669667 4.643135 2.498230 1.475729 2.421502 22 C 6.833606 5.524915 3.579622 2.567753 3.604825 23 C 8.826891 7.186654 5.644171 4.730534 5.829266 24 C 9.026529 7.612843 5.691729 4.790216 5.745892 25 C 10.389370 9.037836 7.010296 6.158537 7.019358 26 C 11.498993 10.007380 8.130648 7.293083 8.227607 27 C 12.764264 11.329770 9.365478 8.552038 9.422521 28 C 13.027496 11.768278 9.623053 8.834984 9.575110 29 C 12.065714 10.962964 8.703053 7.930821 8.565218 30 C 10.722715 9.592780 7.362331 6.557846 7.235486 31 C 14.400743 13.176106 10.995088 10.229279 10.928565 32 H 1.081618 3.130889 4.450750 5.275619 4.927762 33 H 3.147307 1.080318 2.848052 3.369252 4.163676 34 H 4.479261 3.732652 3.827612 2.795286 2.180165 35 H 6.035846 6.692007 6.195914 5.450902 3.885736 36 H 5.947999 5.250823 2.899897 2.193614 2.666097 37 H 9.653499 7.905115 6.556420 5.676223 6.790755 38 H 11.473009 9.843352 8.175098 7.340158 8.366442 39 H 13.633133 12.115699 10.247155 9.440237 10.354468 40 H 12.455270 11.502727 9.154370 8.424734 8.937773 41 H 10.015828 9.048034 6.724780 5.945219 6.499978 42 H 3.740892 3.332626 1.088033 2.175499 2.830992 43 H 4.104053 2.769080 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538920 4.671892 4.971238 4.254833 2.987010 22 C 4.474727 5.641993 6.060807 5.459855 4.277192 23 C 6.408375 7.592694 8.190006 7.755546 6.643758 24 C 6.517575 7.594743 7.959708 7.358794 6.286152 25 C 7.820601 8.806859 9.050480 8.391031 7.397363 26 C 8.938079 9.958875 10.296442 9.707926 8.707720 27 C 10.162508 11.119430 11.365147 10.734062 9.790848 28 C 10.402691 11.258946 11.333029 10.608578 9.745589 29 C 9.466586 10.260266 10.219301 9.422588 8.599490 30 C 8.142528 8.994676 9.022584 8.242530 7.350131 31 C 11.761769 12.569350 12.581633 11.838785 11.028567 32 H 4.991599 5.228974 5.482445 5.380889 5.081690 33 H 4.291649 5.436346 6.344408 6.226951 5.233994 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142868 1.089472 2.174608 3.385413 36 H 3.942113 4.855715 4.843339 3.890900 2.681401 37 H 7.263556 8.452254 9.128748 8.766457 7.671531 38 H 8.980478 10.069336 10.546086 10.045976 9.003882 39 H 11.042431 12.022541 12.328986 11.741201 10.787903 40 H 9.885429 10.581968 10.399950 9.539201 8.805978 41 H 7.480653 8.266135 8.179960 7.324981 6.469245 42 H 4.063391 5.019993 5.105649 4.178570 2.922632 43 H 4.456359 5.692585 6.161006 5.488642 4.176791 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794579 2.426251 0.000000 24 C 3.530402 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025740 4.730216 3.019366 2.507698 1.400912 27 C 7.222873 5.986599 4.403819 3.776457 2.420808 28 C 7.415589 6.329920 5.216390 4.264839 2.794077 29 C 6.470043 5.545692 4.968256 3.756249 2.421081 30 C 5.104433 4.161589 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620879 5.694552 4.223810 32 H 6.596851 7.812233 9.863199 10.017686 11.360721 33 H 4.654351 5.288853 6.638580 7.237675 8.683223 34 H 3.870429 4.582646 6.218853 6.559061 7.926917 35 H 6.000517 7.045107 9.117868 8.853734 9.880154 36 H 1.085194 2.090697 4.461842 3.871137 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941247 38 H 6.210311 4.846661 2.714177 2.746279 2.166531 39 H 8.159174 6.876606 5.058825 4.653252 3.404733 40 H 6.950269 6.187131 5.913881 4.624603 3.405423 41 H 4.471486 3.770239 4.065594 2.666619 2.148207 42 H 2.699242 3.903700 6.116548 5.923461 7.116786 43 H 2.778297 3.507881 5.245283 5.415545 6.729243 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429734 2.452039 3.716600 32 H 12.502037 13.750753 13.965154 12.959526 11.631011 33 H 9.539204 10.890009 11.444700 10.749473 9.379868 34 H 8.928916 10.209152 10.590523 9.768206 8.424148 35 H 11.120516 12.141372 12.055497 10.926500 9.786683 36 H 6.254569 7.324993 7.311835 6.218244 4.919966 37 H 2.887104 4.220478 5.268552 5.306236 4.316674 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409747 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395345 3.874166 3.396033 2.146551 1.084183 42 H 8.322979 9.471812 9.578281 8.555823 7.269473 43 H 7.741883 8.990957 9.345473 8.531632 7.206634 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863388 4.163150 0.000000 34 H 11.976627 5.207883 3.833225 0.000000 35 H 13.259165 6.136638 7.331224 4.263732 0.000000 36 H 8.628512 6.780582 5.431959 4.510085 5.818986 37 H 6.600408 10.705359 7.251555 6.964316 10.040000 38 H 4.577451 12.506183 9.271455 8.840990 11.399361 39 H 2.671262 14.638905 11.610144 11.020574 13.105621 40 H 2.674189 13.298609 11.376394 10.287842 11.048679 41 H 4.595639 10.878359 8.946774 7.876828 8.932122 42 H 10.900764 4.582653 3.831871 4.532567 6.144566 43 H 10.719455 5.131383 2.764346 4.509975 7.244767 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611530 2.214944 0.000000 39 H 8.327158 4.663530 2.452277 0.000000 40 H 6.540518 6.331594 4.959713 4.304059 0.000000 41 H 4.107986 4.799469 4.300900 4.958593 2.480097 42 H 2.674048 7.092482 8.497830 10.406798 8.890745 43 H 3.320303 6.076485 7.705887 9.815222 9.060318 41 42 43 41 H 0.000000 42 H 6.525505 0.000000 43 H 6.688722 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169520 0.0584899 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4938261586 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000074 0.000042 -0.000025 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3439. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2930 551. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2513. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1710 222. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 6 cycles NFock= 6 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000878 0.000000157 0.000000280 2 9 -0.000001200 -0.000001361 0.000000544 3 9 -0.000001332 -0.000000112 -0.000000579 4 8 0.000000188 0.000000059 0.000000015 5 1 -0.000000000 -0.000000310 0.000000313 6 7 -0.000000722 0.000000318 -0.000000590 7 7 -0.000001152 0.000000283 -0.000000746 8 7 -0.000000650 0.000000341 -0.000000581 9 7 0.000000419 0.000000082 -0.000000002 10 7 0.000001622 0.000000319 0.000000306 11 6 -0.000001252 0.000000322 -0.000000686 12 6 -0.000000444 0.000000426 -0.000000336 13 6 -0.000000560 0.000000378 -0.000000420 14 6 -0.000000358 0.000000046 -0.000000194 15 6 -0.000000684 -0.000000469 0.000000117 16 6 -0.000000792 -0.000000624 0.000000188 17 6 -0.000001163 -0.000000955 0.000000378 18 6 -0.000001525 -0.000001088 0.000000176 19 6 -0.000001690 -0.000000739 -0.000000110 20 6 -0.000001104 -0.000000206 -0.000000028 21 6 -0.000000175 0.000000093 -0.000000339 22 6 0.000000226 0.000000082 0.000000149 23 6 0.000001177 0.000000190 0.000000244 24 6 0.000000833 0.000000122 0.000000420 25 6 0.000001028 0.000000250 0.000000174 26 6 0.000001552 0.000000295 0.000000288 27 6 0.000001667 0.000000333 0.000000415 28 6 0.000001368 0.000000208 0.000000189 29 6 0.000000816 0.000000215 0.000000192 30 6 0.000000703 0.000000025 0.000000045 31 6 0.000001384 0.000000363 0.000000512 32 1 -0.000001557 0.000000207 -0.000000792 33 1 -0.000000052 0.000000391 -0.000000308 34 1 -0.000000504 -0.000000726 0.000000369 35 1 -0.000001953 -0.000001315 0.000000323 36 1 -0.000000470 0.000000126 -0.000000225 37 1 0.000001564 0.000000145 0.000000454 38 1 0.000001808 0.000000260 0.000000476 39 1 0.000002065 0.000000327 0.000000552 40 1 0.000000535 0.000000202 0.000000074 41 1 0.000000290 0.000000144 -0.000000003 42 1 -0.000000706 0.000000549 -0.000000696 43 1 -0.000000082 0.000000648 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000039 Search for a local minimum. Step number 70 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 70 DE= 1.46D-11 DEPred=-1.15D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00269 0.00418 0.00471 0.00654 Eigenvalues --- 0.01157 0.01510 0.01543 0.01694 0.01799 Eigenvalues --- 0.01826 0.01840 0.01898 0.02041 0.02073 Eigenvalues --- 0.02075 0.02109 0.02138 0.02143 0.02178 Eigenvalues --- 0.02180 0.02195 0.02211 0.02217 0.02275 Eigenvalues --- 0.02328 0.02403 0.02487 0.02492 0.02528 Eigenvalues --- 0.02592 0.03453 0.04408 0.04763 0.05048 Eigenvalues --- 0.05530 0.06289 0.06560 0.07114 0.07321 Eigenvalues --- 0.07773 0.08374 0.09360 0.12105 0.12734 Eigenvalues --- 0.15255 0.15726 0.15833 0.15944 0.15953 Eigenvalues --- 0.15992 0.16005 0.16006 0.16043 0.16176 Eigenvalues --- 0.16247 0.16479 0.18911 0.20933 0.22032 Eigenvalues --- 0.22559 0.22972 0.23004 0.23613 0.23697 Eigenvalues --- 0.23876 0.24274 0.24674 0.24827 0.24957 Eigenvalues --- 0.25045 0.25247 0.25703 0.25888 0.26393 Eigenvalues --- 0.27488 0.29047 0.32199 0.33531 0.34342 Eigenvalues --- 0.34348 0.34830 0.34965 0.35238 0.35329 Eigenvalues --- 0.35368 0.35393 0.35448 0.35568 0.35769 Eigenvalues --- 0.35840 0.35992 0.36289 0.37024 0.40242 Eigenvalues --- 0.40723 0.40848 0.41305 0.41939 0.42491 Eigenvalues --- 0.43362 0.44364 0.44831 0.45593 0.45851 Eigenvalues --- 0.46431 0.46651 0.46778 0.47403 0.48956 Eigenvalues --- 0.49377 0.51150 0.51674 0.52384 0.52502 Eigenvalues --- 0.53600 0.54397 0.55196 0.56689 0.57157 Eigenvalues --- 0.60103 0.66808 1.27041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.34887360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.19290607D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53168 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 -0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 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2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D9 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D10 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D11 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10614 0.00000 0.00000 0.00000 0.00000 -3.10613 D14 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D15 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13328 D16 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D17 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D18 3.10391 0.00000 0.00000 -0.00000 -0.00000 3.10391 D19 -0.03817 0.00000 0.00000 -0.00000 -0.00000 -0.03817 D20 1.78261 -0.00000 0.00000 -0.00001 -0.00001 1.78261 D21 -0.33254 -0.00000 0.00000 -0.00001 -0.00001 -0.33255 D22 -2.41129 0.00000 0.00000 -0.00001 -0.00001 -2.41130 D23 -1.31029 -0.00000 0.00000 -0.00000 -0.00000 -1.31030 D24 2.85774 -0.00000 0.00000 -0.00000 -0.00000 2.85773 D25 0.77899 0.00000 0.00000 -0.00000 -0.00000 0.77898 D26 0.00948 -0.00000 0.00000 -0.00000 -0.00000 0.00948 D27 -3.08130 -0.00000 0.00000 -0.00000 -0.00000 -3.08130 D28 -0.00991 0.00000 0.00000 0.00000 0.00000 -0.00991 D29 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 0.00000 0.00000 0.00000 0.00000 1.14578 D31 -0.96697 0.00000 0.00000 0.00000 0.00000 -0.96697 D32 -3.01076 0.00000 0.00000 0.00000 0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 0.00000 0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 0.00000 0.00000 1.12297 D35 -0.92082 0.00000 0.00000 0.00001 0.00001 -0.92082 D36 -0.95883 -0.00000 0.00000 0.00000 0.00000 -0.95883 D37 -3.07159 0.00000 0.00000 0.00000 0.00000 -3.07158 D38 1.16781 0.00000 0.00000 0.00001 0.00001 1.16781 D39 -0.04702 -0.00000 0.00000 0.00000 0.00000 -0.04701 D40 -3.12787 -0.00000 0.00000 0.00000 0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 0.00000 0.00000 1.99656 D42 -1.08430 -0.00000 0.00000 0.00000 0.00000 -1.08429 D43 -2.17980 -0.00000 0.00000 0.00000 0.00000 -2.17980 D44 1.02252 -0.00000 0.00000 0.00000 0.00000 1.02253 D45 0.09483 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0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09827 D65 0.09523 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00001 0.00001 -2.98141 D67 -0.04086 0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05303 -0.00000 0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08473 D72 -3.11446 0.00000 0.00000 0.00001 0.00001 -3.11445 D73 -3.06971 -0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01429 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12783 0.00000 0.00000 -0.00001 -0.00001 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 -3.08217 -0.00000 0.00000 -0.00005 -0.00005 -3.08222 D80 0.05960 -0.00000 0.00000 -0.00005 -0.00005 0.05955 D81 0.07060 -0.00000 0.00000 -0.00005 -0.00005 0.07054 D82 -3.07082 -0.00000 0.00000 -0.00005 -0.00005 -3.07087 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D85 0.00257 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00001 -0.00001 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D88 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D90 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 0.00000 0.00000 0.00000 0.00000 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 -0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.160469D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196453 5.350186 7.723162 2 9 0 -0.349443 7.412028 1.489281 3 9 0 2.971402 10.154754 4.811133 4 8 0 2.745323 5.923760 5.047995 5 1 0 1.798634 5.737164 4.995731 6 7 0 5.143335 6.097617 1.608024 7 7 0 4.904021 8.155724 2.515008 8 7 0 4.750551 7.200111 3.456643 9 7 0 1.891744 7.720057 8.748353 10 7 0 -0.117110 9.163174 15.934882 11 6 0 5.137803 7.444179 1.428352 12 6 0 4.891394 5.983100 2.897804 13 6 0 4.430261 7.545455 4.817259 14 6 0 2.935069 7.315246 5.140264 15 6 0 2.024677 8.095435 4.133449 16 6 0 1.202128 7.392412 3.247970 17 6 0 0.435211 8.101040 2.335404 18 6 0 0.406689 9.497943 2.326276 19 6 0 1.253115 10.175412 3.178926 20 6 0 2.059720 9.487338 4.041070 21 6 0 2.584434 7.837524 6.475201 22 6 0 2.216610 7.116233 7.597412 23 6 0 1.753640 5.498227 9.345098 24 6 0 1.639257 6.840775 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062207 6.429262 12.132870 27 6 0 0.706592 6.900058 13.386409 28 6 0 0.548774 8.276653 13.592379 29 6 0 0.751111 9.173229 12.534593 30 6 0 1.106019 8.692034 11.285534 31 6 0 0.181524 8.766095 14.884553 32 1 0 5.317180 7.915513 0.471500 33 1 0 4.802896 5.067306 3.463998 34 1 0 1.185819 6.309766 3.205642 35 1 0 -0.324371 9.998847 1.692561 36 1 0 2.602158 8.914917 6.603879 37 1 0 1.589023 4.616059 9.948805 38 1 0 1.185031 5.360339 11.995461 39 1 0 0.551847 6.208743 14.207461 40 1 0 0.628635 10.238493 12.697449 41 1 0 1.264240 9.377137 10.460274 42 1 0 4.686271 8.593313 4.959625 43 1 0 5.020477 6.926676 5.497958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042304 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783324 4.440112 4.574337 0.966317 0.000000 6 N 6.829178 5.649105 5.606921 4.196915 4.774255 7 N 6.505907 5.404080 3.606012 4.007201 4.652617 8 N 5.305546 5.470407 3.705391 2.860492 3.636319 9 N 2.600030 7.603416 4.753432 4.200944 4.245316 10 N 9.344720 14.553208 11.587058 11.713737 11.622076 11 C 7.256788 5.487678 4.846000 4.597548 5.175919 12 C 5.563035 5.611786 4.974926 3.038497 3.745256 13 C 4.272397 5.825702 2.989439 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522382 3.618717 2.365658 2.464122 2.521124 16 C 5.018636 2.345366 3.633778 2.788992 2.479986 17 C 6.300564 1.344003 4.096247 4.175561 3.811059 18 C 7.038005 2.371358 3.630932 5.064755 4.817360 19 C 6.694981 3.613777 2.370029 4.878180 4.826636 20 C 5.540083 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800697 2.878962 2.392759 2.686601 22 C 1.770633 6.631846 4.191141 2.863748 2.974102 23 C 1.687803 8.354607 6.612339 4.430532 4.356158 24 C 2.559170 8.494003 6.076749 4.895023 4.861294 25 C 3.990340 9.714166 7.079217 6.353917 6.296955 26 C 4.679364 10.781677 8.433987 7.299580 7.208334 27 C 6.057571 11.954873 9.447633 8.639371 8.540982 28 C 6.762157 12.167142 9.300896 9.130576 9.050608 29 C 6.313046 11.238860 8.095982 8.401493 8.350946 30 C 5.004747 9.986158 6.894713 7.018372 6.983738 31 C 8.186202 13.474002 10.544457 10.555085 10.467964 32 H 8.300990 5.779272 5.417498 5.614787 6.131397 33 H 5.001403 5.995317 5.572366 2.734258 3.438096 34 H 4.727596 2.553018 4.533193 2.444446 1.976824 35 H 8.020770 2.594916 4.540035 6.106414 5.794828 36 H 3.758283 6.093417 2.210763 3.374654 3.651014 37 H 2.421034 9.118040 7.680090 5.202409 5.082692 38 H 4.390401 10.814058 8.819983 7.142776 7.036671 39 H 6.744479 12.806730 10.474552 9.422759 9.307677 40 H 7.148226 11.600369 8.227366 9.033905 8.997073 41 H 4.957534 9.324395 5.952468 6.588792 6.587580 42 H 4.934997 6.228735 2.323988 3.301758 4.061691 43 H 3.925807 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011833 6.936729 6.036996 0.000000 10 N 15.566913 14.363834 13.537141 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524447 12 C 1.319137 2.206125 1.346571 6.800283 14.323525 13 C 3.592200 2.428422 1.439835 4.682741 12.120113 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482753 3.303575 2.947890 4.632054 12.041642 16 C 4.460833 3.850181 3.559752 5.553120 12.877644 17 C 5.168097 4.472752 4.548737 6.587302 13.652068 18 C 5.874855 4.697145 5.042509 6.827103 13.622796 19 C 5.850637 4.224813 4.600174 6.120060 12.869209 20 C 5.188314 3.491720 3.579600 5.030906 12.095719 21 C 5.767553 4.600529 3.769623 2.379251 9.926794 22 C 6.743594 5.842392 4.855292 1.339705 8.896607 23 C 8.468272 7.977300 6.822887 2.304714 7.768963 24 C 8.874420 8.025370 7.009410 1.339942 6.856459 25 C 10.296611 9.332824 8.372387 2.436479 5.385724 26 C 11.293271 10.499689 9.459123 3.716078 4.829116 27 C 12.611858 11.721027 10.725852 4.856804 3.506407 28 C 13.018562 11.903400 11.024836 5.057465 2.591648 29 C 12.171317 10.893763 10.114243 4.212881 3.509397 30 C 10.802089 9.572595 8.763560 2.828319 4.830575 31 C 14.422433 13.254440 12.406670 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590623 14.018043 34 H 4.273093 4.208273 3.682802 5.762717 13.110039 35 H 6.717332 5.604427 6.058031 7.738750 14.268322 36 H 6.273223 4.753295 4.178665 2.555611 9.722328 37 H 9.186772 8.875798 7.669469 3.341785 7.708454 38 H 11.140494 10.560495 9.434464 4.075711 5.628158 39 H 13.410442 12.627178 11.584129 5.820761 3.487140 40 H 12.669046 11.238281 10.564774 4.851116 3.491907 41 H 10.206124 8.824234 8.120631 2.463807 5.650243 42 H 4.203646 2.493001 2.050390 4.788154 11.993892 43 H 3.979198 3.228329 2.077160 4.580775 11.845932 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175312 3.769196 2.560646 1.565626 0.000000 16 C 4.336269 3.964778 3.592622 2.567064 1.398178 17 C 4.834106 4.965837 4.735895 3.838490 2.399875 18 C 5.235232 5.726548 5.119212 4.367540 2.801926 19 C 5.061121 5.558020 4.437912 3.854396 2.415104 20 C 4.524974 4.648131 3.161146 2.586977 1.395405 21 C 5.669665 4.643138 2.498231 1.475729 2.421498 22 C 6.833609 5.524923 3.579627 2.567754 3.604818 23 C 8.826899 7.186668 5.644181 4.730535 5.829257 24 C 9.026535 7.612855 5.691739 4.790218 5.745882 25 C 10.389376 9.037849 7.010306 6.158537 7.019347 26 C 11.499010 10.007406 8.130673 7.293086 8.227589 27 C 12.764279 11.329794 9.365500 8.552040 9.422503 28 C 13.027499 11.768290 9.623062 8.834984 9.575097 29 C 12.065706 10.962964 8.703048 7.930818 8.565211 30 C 10.722707 9.592779 7.362324 6.557843 7.235481 31 C 14.400747 13.176118 10.995096 10.229278 10.928552 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369255 4.163679 34 H 4.479267 3.732662 3.827616 2.795287 2.180166 35 H 6.035850 6.692013 6.195918 5.450901 3.885735 36 H 5.947994 5.250823 2.899896 2.193614 2.666094 37 H 9.653508 7.905130 6.556430 5.676224 6.790746 38 H 11.473037 9.843390 8.175136 7.340165 8.366421 39 H 13.633155 12.115731 10.247185 9.440241 10.354447 40 H 12.455253 11.502718 9.154355 8.424729 8.937770 41 H 10.015809 9.048021 6.724758 5.945213 6.499980 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538915 4.671886 4.971232 4.254828 2.987006 22 C 4.474717 5.641981 6.060794 5.459845 4.277186 23 C 6.408360 7.592674 8.189986 7.755531 6.643749 24 C 6.517559 7.594721 7.959685 7.358776 6.286142 25 C 7.820582 8.806834 9.050452 8.391009 7.397350 26 C 8.938047 9.958830 10.296396 9.707893 8.707702 27 C 10.162476 11.119385 11.365099 10.734027 9.790829 28 C 10.402670 11.258917 11.332996 10.608552 9.745574 29 C 9.466578 10.260255 10.219286 9.422573 8.599480 30 C 8.142523 8.994669 9.022574 8.242519 7.350123 31 C 11.761747 12.569319 12.581598 11.838757 11.028551 32 H 4.991600 5.228975 5.482445 5.380885 5.081683 33 H 4.291657 5.436354 6.344414 6.226954 5.233996 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843334 3.890895 2.681398 37 H 7.263540 8.452233 9.128727 8.766442 7.671522 38 H 8.980435 10.069279 10.546029 10.045937 9.003863 39 H 11.042391 12.022484 12.328928 11.741160 10.787881 40 H 9.885430 10.581970 10.399947 9.539194 8.805972 41 H 7.480663 8.266149 8.179969 7.324984 6.469243 42 H 4.063396 5.019998 5.105654 4.178575 2.922635 43 H 4.456360 5.692587 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025744 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403821 3.776457 2.420808 28 C 7.415589 6.329920 5.216392 4.264839 2.794077 29 C 6.470039 5.545691 4.968258 3.756249 2.421082 30 C 5.104429 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620882 5.694553 4.223811 32 H 6.596849 7.812233 9.863206 10.017689 11.360724 33 H 4.654356 5.288864 6.638599 7.237691 8.683240 34 H 3.870425 4.582637 6.218838 6.559046 7.926899 35 H 6.000509 7.045091 9.117842 8.853706 9.880119 36 H 1.085194 2.090698 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941249 38 H 6.210317 4.846665 2.714177 2.746280 2.166531 39 H 8.159178 6.876608 5.058826 4.653252 3.404733 40 H 6.950264 6.187128 5.913884 4.624603 3.405423 41 H 4.471478 3.770235 4.065596 2.666618 2.148207 42 H 2.699242 3.903704 6.116556 5.923469 7.116794 43 H 2.778301 3.507892 5.245301 5.415563 6.729262 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502051 13.750765 13.965155 12.959516 11.631001 33 H 9.539235 10.890038 11.444717 10.749477 9.379871 34 H 8.928884 10.209120 10.590504 9.768200 8.424145 35 H 11.120458 12.141312 12.055455 10.926480 9.786669 36 H 6.254572 7.324995 7.311833 6.218238 4.919960 37 H 2.887105 4.220481 5.268557 5.306242 4.316679 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323004 9.471834 9.578287 8.555812 7.269461 43 H 7.741924 8.990995 9.345492 8.531631 7.206630 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863405 4.163150 0.000000 34 H 11.976608 5.207888 3.833236 0.000000 35 H 13.259120 6.136641 7.331232 4.263732 0.000000 36 H 8.628510 6.780576 5.431961 4.510082 5.818979 37 H 6.600414 10.705366 7.251574 6.964300 10.039973 38 H 4.577451 12.506208 9.271498 8.840947 11.399290 39 H 2.671262 14.638924 11.610181 11.020534 13.105548 40 H 2.674189 13.298590 11.376390 10.287845 11.048674 41 H 4.595639 10.878339 8.946765 7.876840 8.932133 42 H 10.900770 4.582655 3.831870 4.532572 6.144572 43 H 10.719473 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611538 2.214941 0.000000 39 H 8.327162 4.663532 2.452276 0.000000 40 H 6.540508 6.331600 4.959713 4.304058 0.000000 41 H 4.107975 4.799474 4.300900 4.958593 2.480097 42 H 2.674046 7.092490 8.497870 10.406830 8.890722 43 H 3.320306 6.076502 7.705947 9.815271 9.060303 41 42 43 41 H 0.000000 42 H 6.525474 0.000000 43 H 6.688696 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169515 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941564030 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3302 2512. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2668 591. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000827 0.000000085 0.000000266 2 9 -0.000001172 -0.000001335 0.000000602 3 9 -0.000001217 0.000000034 -0.000000438 4 8 0.000000105 -0.000000028 0.000000045 5 1 0.000000088 -0.000000323 0.000000286 6 7 -0.000000787 0.000000287 -0.000000521 7 7 -0.000001171 0.000000311 -0.000000675 8 7 -0.000000677 0.000000384 -0.000000539 9 7 0.000000369 0.000000128 0.000000092 10 7 0.000001596 0.000000321 0.000000332 11 6 -0.000001196 0.000000273 -0.000000655 12 6 -0.000000427 0.000000378 -0.000000443 13 6 -0.000000460 0.000000441 -0.000000538 14 6 -0.000000333 0.000000039 -0.000000157 15 6 -0.000000773 -0.000000374 -0.000000027 16 6 -0.000000792 -0.000000703 0.000000233 17 6 -0.000001212 -0.000000986 0.000000336 18 6 -0.000001619 -0.000001052 0.000000196 19 6 -0.000001641 -0.000000686 -0.000000106 20 6 -0.000001225 -0.000000358 -0.000000216 21 6 -0.000000167 0.000000048 -0.000000085 22 6 0.000000320 0.000000094 0.000000043 23 6 0.000001171 0.000000151 0.000000329 24 6 0.000000847 0.000000164 0.000000154 25 6 0.000001044 0.000000189 0.000000240 26 6 0.000001544 0.000000267 0.000000359 27 6 0.000001697 0.000000265 0.000000404 28 6 0.000001323 0.000000251 0.000000276 29 6 0.000000808 0.000000224 0.000000117 30 6 0.000000673 0.000000156 0.000000107 31 6 0.000001458 0.000000325 0.000000381 32 1 -0.000001564 0.000000218 -0.000000757 33 1 -0.000000041 0.000000386 -0.000000317 34 1 -0.000000462 -0.000000700 0.000000368 35 1 -0.000001888 -0.000001320 0.000000298 36 1 -0.000000466 0.000000110 -0.000000251 37 1 0.000001583 0.000000178 0.000000463 38 1 0.000001831 0.000000273 0.000000465 39 1 0.000002075 0.000000337 0.000000530 40 1 0.000000529 0.000000196 0.000000062 41 1 0.000000273 0.000000129 0.000000005 42 1 -0.000000745 0.000000536 -0.000000686 43 1 -0.000000130 0.000000686 -0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000050 RMS 0.000000014 Search for a local minimum. Step number 71 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 71 DE= -5.00D-11 DEPred=-6.16D-12 R= 8.12D+00 Trust test= 8.12D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00077 0.00270 0.00416 0.00470 0.00644 Eigenvalues --- 0.01154 0.01506 0.01539 0.01695 0.01799 Eigenvalues --- 0.01829 0.01838 0.01922 0.02044 0.02073 Eigenvalues --- 0.02075 0.02106 0.02138 0.02143 0.02178 Eigenvalues --- 0.02181 0.02195 0.02211 0.02217 0.02277 Eigenvalues --- 0.02322 0.02402 0.02487 0.02493 0.02527 Eigenvalues --- 0.02605 0.03457 0.04405 0.04755 0.05046 Eigenvalues --- 0.05534 0.06290 0.06561 0.07097 0.07321 Eigenvalues --- 0.07771 0.08373 0.09361 0.12059 0.12755 Eigenvalues --- 0.15287 0.15723 0.15830 0.15942 0.15952 Eigenvalues --- 0.15992 0.16005 0.16006 0.16042 0.16177 Eigenvalues --- 0.16250 0.16472 0.18883 0.20972 0.22031 Eigenvalues --- 0.22563 0.22969 0.23002 0.23613 0.23717 Eigenvalues --- 0.23882 0.24272 0.24674 0.24813 0.24959 Eigenvalues --- 0.25049 0.25242 0.25696 0.25891 0.26374 Eigenvalues --- 0.27442 0.29046 0.32187 0.33524 0.34340 Eigenvalues --- 0.34394 0.34829 0.34966 0.35238 0.35328 Eigenvalues --- 0.35369 0.35400 0.35447 0.35568 0.35773 Eigenvalues --- 0.35836 0.35991 0.36321 0.37086 0.40249 Eigenvalues --- 0.40716 0.40897 0.41265 0.41984 0.42489 Eigenvalues --- 0.43363 0.44394 0.44820 0.45589 0.45805 Eigenvalues --- 0.46432 0.46652 0.46794 0.47376 0.48936 Eigenvalues --- 0.49385 0.51204 0.51668 0.52380 0.52454 Eigenvalues --- 0.53594 0.54421 0.55246 0.56654 0.57084 Eigenvalues --- 0.60103 0.66778 1.27051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.55132681D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.65983815D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 0.00000 0.00000 0.00000 0.00000 2.53168 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 -0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 -0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 -0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 -0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 -0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 -0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 -0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00000 -0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 -0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 0.00000 0.00000 -0.00000 -0.00000 -3.07159 D38 1.16781 -0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04702 D40 -3.12787 0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08429 -0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 -0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 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0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09827 -0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 -0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08473 0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 -0.00001 -0.00001 -3.11446 D73 -3.06971 0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 0.00000 0.00000 -0.00000 -0.00000 0.01429 D75 0.00585 -0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 0.00001 0.00001 -3.12783 D78 0.00313 0.00000 0.00000 0.00000 0.00000 0.00314 D79 -3.08222 0.00000 0.00000 0.00005 0.00005 -3.08217 D80 0.05955 0.00000 0.00000 0.00005 0.00005 0.05960 D81 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-0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.806999D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196433 5.350188 7.723158 2 9 0 -0.349426 7.412052 1.489253 3 9 0 2.971405 10.154756 4.811137 4 8 0 2.745300 5.923763 5.047992 5 1 0 1.798610 5.737174 4.995724 6 7 0 5.143333 6.097599 1.608037 7 7 0 4.904032 8.155709 2.515018 8 7 0 4.750546 7.200099 3.456652 9 7 0 1.891734 7.720059 8.748353 10 7 0 -0.117092 9.163164 15.934893 11 6 0 5.137815 7.444161 1.428365 12 6 0 4.891382 5.983086 2.897816 13 6 0 4.430251 7.545448 4.817266 14 6 0 2.935055 7.315248 5.140263 15 6 0 2.024676 8.095443 4.133441 16 6 0 1.202130 7.392426 3.247955 17 6 0 0.435224 8.101059 2.335384 18 6 0 0.406712 9.497962 2.326255 19 6 0 1.253135 10.175426 3.178913 20 6 0 2.059727 9.487346 4.041064 21 6 0 2.584419 7.837527 6.475200 22 6 0 2.216595 7.116236 7.597410 23 6 0 1.753627 5.498229 9.345096 24 6 0 1.639250 6.840777 9.727413 25 6 0 1.264652 7.316666 11.067938 26 6 0 1.062269 6.429264 12.132886 27 6 0 0.706658 6.900057 13.386427 28 6 0 0.548783 8.276647 13.592385 29 6 0 0.751059 9.173222 12.534586 30 6 0 1.105963 8.692030 11.285525 31 6 0 0.181538 8.766087 14.884562 32 1 0 5.317203 7.915493 0.471513 33 1 0 4.802872 5.067293 3.464010 34 1 0 1.185816 6.309780 3.205626 35 1 0 -0.324337 9.998872 1.692532 36 1 0 2.602146 8.914919 6.603878 37 1 0 1.589006 4.616061 9.948803 38 1 0 1.185142 5.360345 11.995486 39 1 0 0.551962 6.208745 14.207491 40 1 0 0.628539 10.238482 12.697433 41 1 0 1.264137 9.377130 10.460254 42 1 0 4.686266 8.593304 4.959632 43 1 0 5.020459 6.926666 5.497969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042318 0.000000 3 F 5.671360 5.439234 0.000000 4 O 2.790476 4.945397 4.243645 0.000000 5 H 2.783328 4.440115 4.574337 0.966317 0.000000 6 N 6.829168 5.649097 5.606928 4.196912 4.774254 7 N 6.505902 5.404076 3.606023 4.007202 4.652619 8 N 5.305538 5.470402 3.705398 2.860491 3.636319 9 N 2.600030 7.603434 4.753431 4.200944 4.245319 10 N 9.344719 14.553243 11.587062 11.713736 11.622080 11 C 7.256781 5.487673 4.846010 4.597547 5.175920 12 C 5.563024 5.611779 4.974932 3.038494 3.745254 13 C 4.272390 5.825699 2.989441 2.349926 3.198005 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522388 3.618717 2.365658 2.464122 2.521125 16 C 5.018646 2.345366 3.633778 2.788992 2.479989 17 C 6.300576 1.344003 4.096247 4.175561 3.811061 18 C 7.038017 2.371358 3.630932 5.064755 4.817362 19 C 6.694990 3.613777 2.370029 4.878181 4.826637 20 C 5.540088 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800702 2.878961 2.392759 2.686601 22 C 1.770634 6.631859 4.191140 2.863747 2.974103 23 C 1.687803 8.354629 6.612338 4.430530 4.356163 24 C 2.559170 8.494026 6.076748 4.895022 4.861298 25 C 3.990339 9.714194 7.079217 6.353916 6.296959 26 C 4.679362 10.781728 8.433984 7.299578 7.208347 27 C 6.057569 11.954924 9.447632 8.639370 8.540993 28 C 6.762156 12.167174 9.300898 9.130575 9.050612 29 C 6.313045 11.238869 8.095987 8.401492 8.350942 30 C 5.004747 9.986162 6.894718 7.018371 6.983733 31 C 8.186201 13.474036 10.544460 10.555083 10.467968 32 H 8.300984 5.779267 5.417509 5.614787 6.131399 33 H 5.001389 5.995309 5.572370 2.734254 3.438091 34 H 4.727606 2.553019 4.533193 2.444445 1.976828 35 H 8.020785 2.594916 4.540035 6.106414 5.794830 36 H 3.758284 6.093421 2.210762 3.374653 3.651013 37 H 2.421034 9.118063 7.680090 5.202408 5.082698 38 H 4.390399 10.814127 8.819976 7.142773 7.036690 39 H 6.744478 12.806796 10.474548 9.422757 9.307693 40 H 7.148226 11.600363 8.227375 9.033904 8.997065 41 H 4.957533 9.324376 5.952477 6.588791 6.587567 42 H 4.934992 6.228730 2.323990 3.301758 4.061691 43 H 3.925795 6.718711 3.884704 2.526785 3.470944 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011828 6.936728 6.036992 0.000000 10 N 15.566905 14.363833 13.537134 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012203 15.524444 12 C 1.319137 2.206125 1.346571 6.800276 14.323515 13 C 3.592200 2.428422 1.439835 4.682735 12.120106 14 C 4.340021 3.387500 2.478672 3.777659 11.369011 15 C 4.482753 3.303577 2.947890 4.632062 12.041655 16 C 4.460829 3.850179 3.559748 5.553133 12.877665 17 C 5.168092 4.472750 4.548733 6.587318 13.652098 18 C 5.874852 4.697144 5.042507 6.827121 13.622829 19 C 5.850638 4.224815 4.600174 6.120073 12.869235 20 C 5.188317 3.491725 3.579602 5.030914 12.095734 21 C 5.767553 4.600531 3.769622 2.379251 9.926795 22 C 6.743590 5.842391 4.855287 1.339705 8.896608 23 C 8.468260 7.977294 6.822878 2.304714 7.768961 24 C 8.874411 8.025365 7.009402 1.339942 6.856458 25 C 10.296602 9.332820 8.372378 2.436479 5.385724 26 C 11.293251 10.499673 9.459101 3.716076 4.829116 27 C 12.611840 11.721013 10.725833 4.856803 3.506407 28 C 13.018554 11.903398 11.024829 5.057465 2.591648 29 C 12.171319 10.893772 10.114247 4.212883 3.509397 30 C 10.802092 9.572604 8.763566 2.828321 4.830575 31 C 14.422425 13.254438 12.406663 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133461 6.590613 14.018028 34 H 4.273085 4.208268 3.682796 5.762729 13.110058 35 H 6.717327 5.604425 6.058027 7.738771 14.268364 36 H 6.273225 4.753299 4.178667 2.555612 9.722331 37 H 9.186761 8.875791 7.669460 3.341785 7.708449 38 H 11.140463 10.560468 9.434431 4.075708 5.628158 39 H 13.410416 12.627157 11.584102 5.820759 3.487140 40 H 12.669056 11.238299 10.564788 4.851118 3.491907 41 H 10.206137 8.824255 8.120650 2.463811 5.650243 42 H 4.203646 2.493000 2.050390 4.788149 11.993887 43 H 3.979199 3.228328 2.077160 4.580763 11.845916 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517520 0.000000 14 C 4.318213 3.260436 1.546910 0.000000 15 C 4.175314 3.769195 2.560645 1.565626 0.000000 16 C 4.336266 3.964773 3.592620 2.567064 1.398178 17 C 4.834104 4.965832 4.735893 3.838490 2.399874 18 C 5.235232 5.726544 5.119210 4.367540 2.801926 19 C 5.061124 5.558019 4.437911 3.854396 2.415104 20 C 4.524979 4.648132 3.161146 2.586977 1.395405 21 C 5.669666 4.643136 2.498230 1.475729 2.421501 22 C 6.833607 5.524916 3.579622 2.567754 3.604824 23 C 8.826892 7.186655 5.644171 4.730534 5.829266 24 C 9.026529 7.612844 5.691730 4.790217 5.745891 25 C 10.389371 9.037837 7.010297 6.158537 7.019358 26 C 11.498994 10.007382 8.130650 7.293083 8.227605 27 C 12.764265 11.329772 9.365479 8.552038 9.422519 28 C 13.027496 11.768280 9.623054 8.834984 9.575109 29 C 12.065714 10.962965 8.703054 7.930821 8.565217 30 C 10.722715 9.592780 7.362331 6.557846 7.235485 31 C 14.400744 13.176108 10.995089 10.229279 10.928565 32 H 1.081618 3.130889 4.450750 5.275618 4.927761 33 H 3.147307 1.080318 2.848051 3.369253 4.163677 34 H 4.479260 3.732653 3.827612 2.795286 2.180165 35 H 6.035846 6.692009 6.195915 5.450902 3.885736 36 H 5.947998 5.250823 2.899897 2.193614 2.666097 37 H 9.653500 7.905116 6.556421 5.676223 6.790754 38 H 11.473011 9.843355 8.175100 7.340158 8.366441 39 H 13.633135 12.115702 10.247157 9.440238 10.354467 40 H 12.455269 11.502727 9.154370 8.424734 8.937773 41 H 10.015826 9.048034 6.724779 5.945219 6.499977 42 H 3.740892 3.332626 1.088033 2.175499 2.830993 43 H 4.104054 2.769080 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538919 4.671891 4.971237 4.254832 2.987009 22 C 4.474726 5.641992 6.060806 5.459854 4.277191 23 C 6.408374 7.592693 8.190005 7.755545 6.643757 24 C 6.517574 7.594741 7.959706 7.358792 6.286151 25 C 7.820600 8.806857 9.050477 8.391028 7.397361 26 C 8.938078 9.958872 10.296439 9.707923 8.707719 27 C 10.162507 11.119427 11.365143 10.734059 9.790846 28 C 10.402689 11.258944 11.333026 10.608575 9.745588 29 C 9.466585 10.260264 10.219298 9.422585 8.599489 30 C 8.142527 8.994674 9.022582 8.242528 7.350129 31 C 11.761768 12.569348 12.581630 11.838782 11.028565 32 H 4.991598 5.228973 5.482445 5.380889 5.081689 33 H 4.291651 5.436348 6.344410 6.226952 5.233995 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142868 1.089472 2.174608 3.385414 36 H 3.942112 4.855714 4.843338 3.890899 2.681400 37 H 7.263555 8.452253 9.128746 8.766456 7.671530 38 H 8.980476 10.069333 10.546082 10.045973 9.003881 39 H 11.042429 12.022537 12.328982 11.741197 10.787901 40 H 9.885428 10.581967 10.399948 9.539199 8.805977 41 H 7.480652 8.266134 8.179958 7.324979 6.469243 42 H 4.063391 5.019994 5.105650 4.178571 2.922633 43 H 4.456359 5.692585 6.161006 5.488642 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794579 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025741 4.730216 3.019366 2.507698 1.400912 27 C 7.222873 5.986599 4.403819 3.776457 2.420808 28 C 7.415589 6.329920 5.216390 4.264839 2.794077 29 C 6.470043 5.545692 4.968256 3.756249 2.421081 30 C 5.104432 4.161589 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596851 7.812233 9.863200 10.017686 11.360721 33 H 4.654352 5.288855 6.638582 7.237677 8.683225 34 H 3.870429 4.582646 6.218852 6.559061 7.926916 35 H 6.000516 7.045105 9.117865 8.853732 9.880150 36 H 1.085194 2.090698 4.461842 3.871138 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941247 38 H 6.210311 4.846661 2.714177 2.746279 2.166531 39 H 8.159174 6.876606 5.058825 4.653252 3.404733 40 H 6.950269 6.187131 5.913881 4.624603 3.405423 41 H 4.471485 3.770239 4.065594 2.666618 2.148207 42 H 2.699242 3.903700 6.116548 5.923461 7.116787 43 H 2.778298 3.507882 5.245284 5.415546 6.729245 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502037 13.750754 13.965154 12.959525 11.631010 33 H 9.539207 10.890011 11.444702 10.749474 9.379869 34 H 8.928914 10.209150 10.590522 9.768205 8.424147 35 H 11.120511 12.141367 12.055493 10.926497 9.786680 36 H 6.254569 7.324993 7.311835 6.218243 4.919965 37 H 2.887104 4.220478 5.268553 5.306236 4.316674 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409747 3.874469 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322980 9.471813 9.578281 8.555822 7.269473 43 H 7.741885 8.990960 9.345475 8.531633 7.206635 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863390 4.163150 0.000000 34 H 11.976626 5.207882 3.833227 0.000000 35 H 13.259161 6.136638 7.331226 4.263732 0.000000 36 H 8.628512 6.780581 5.431960 4.510084 5.818984 37 H 6.600409 10.705359 7.251557 6.964315 10.039997 38 H 4.577451 12.506185 9.271458 8.840989 11.399357 39 H 2.671262 14.638906 11.610147 11.020572 13.105616 40 H 2.674189 13.298608 11.376395 10.287841 11.048676 41 H 4.595639 10.878358 8.946774 7.876827 8.932120 42 H 10.900765 4.582654 3.831871 4.532568 6.144567 43 H 10.719456 5.131383 2.764345 4.509975 7.244767 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611531 2.214944 0.000000 39 H 8.327158 4.663531 2.452277 0.000000 40 H 6.540517 6.331594 4.959713 4.304059 0.000000 41 H 4.107986 4.799469 4.300900 4.958593 2.480097 42 H 2.674049 7.092482 8.497831 10.406800 8.890744 43 H 3.320304 6.076486 7.705890 9.815224 9.060318 41 42 43 41 H 0.000000 42 H 6.525503 0.000000 43 H 6.688722 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169519 0.0584899 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4938377068 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000048 0.000028 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2833. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2947 937. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2917 853. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 6 cycles NFock= 6 Conv=0.96D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000870 0.000000153 0.000000256 2 9 -0.000001202 -0.000001363 0.000000556 3 9 -0.000001294 -0.000000071 -0.000000541 4 8 0.000000122 0.000000026 0.000000029 5 1 0.000000054 -0.000000318 0.000000304 6 7 -0.000000732 0.000000314 -0.000000569 7 7 -0.000001161 0.000000290 -0.000000718 8 7 -0.000000654 0.000000360 -0.000000576 9 7 0.000000417 0.000000111 -0.000000029 10 7 0.000001608 0.000000327 0.000000333 11 6 -0.000001237 0.000000303 -0.000000682 12 6 -0.000000452 0.000000402 -0.000000360 13 6 -0.000000523 0.000000402 -0.000000446 14 6 -0.000000345 0.000000043 -0.000000162 15 6 -0.000000729 -0.000000420 0.000000063 16 6 -0.000000774 -0.000000645 0.000000221 17 6 -0.000001163 -0.000000986 0.000000367 18 6 -0.000001555 -0.000001060 0.000000177 19 6 -0.000001656 -0.000000707 -0.000000091 20 6 -0.000001156 -0.000000279 -0.000000088 21 6 -0.000000179 0.000000093 -0.000000255 22 6 0.000000257 0.000000091 0.000000088 23 6 0.000001182 0.000000151 0.000000265 24 6 0.000000849 0.000000137 0.000000351 25 6 0.000001022 0.000000240 0.000000207 26 6 0.000001535 0.000000272 0.000000361 27 6 0.000001659 0.000000386 0.000000433 28 6 0.000001343 0.000000239 0.000000257 29 6 0.000000807 0.000000173 0.000000233 30 6 0.000000684 0.000000108 0.000000095 31 6 0.000001451 0.000000293 0.000000318 32 1 -0.000001561 0.000000212 -0.000000779 33 1 -0.000000046 0.000000396 -0.000000315 34 1 -0.000000491 -0.000000714 0.000000367 35 1 -0.000001940 -0.000001314 0.000000314 36 1 -0.000000466 0.000000098 -0.000000232 37 1 0.000001562 0.000000140 0.000000468 38 1 0.000001813 0.000000257 0.000000470 39 1 0.000002071 0.000000333 0.000000523 40 1 0.000000541 0.000000182 0.000000057 41 1 0.000000289 0.000000139 -0.000000003 42 1 -0.000000720 0.000000536 -0.000000695 43 1 -0.000000099 0.000000669 -0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000025 Search for a local minimum. Step number 72 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 72 DE= 2.46D-11 DEPred=-4.81D-12 R=-5.11D+00 Trust test=-5.11D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00269 0.00416 0.00471 0.00648 Eigenvalues --- 0.01156 0.01511 0.01543 0.01695 0.01799 Eigenvalues --- 0.01828 0.01842 0.01899 0.02041 0.02073 Eigenvalues --- 0.02075 0.02110 0.02138 0.02143 0.02178 Eigenvalues --- 0.02180 0.02196 0.02211 0.02217 0.02279 Eigenvalues --- 0.02331 0.02403 0.02487 0.02495 0.02528 Eigenvalues --- 0.02596 0.03459 0.04409 0.04765 0.05048 Eigenvalues --- 0.05531 0.06284 0.06560 0.07104 0.07326 Eigenvalues --- 0.07774 0.08373 0.09360 0.12102 0.12738 Eigenvalues --- 0.15254 0.15723 0.15830 0.15944 0.15953 Eigenvalues --- 0.15993 0.16005 0.16006 0.16044 0.16176 Eigenvalues --- 0.16247 0.16479 0.18902 0.20928 0.22032 Eigenvalues --- 0.22559 0.22967 0.23003 0.23614 0.23703 Eigenvalues --- 0.23875 0.24270 0.24681 0.24827 0.24958 Eigenvalues --- 0.25045 0.25251 0.25712 0.25890 0.26385 Eigenvalues --- 0.27490 0.29054 0.32218 0.33531 0.34341 Eigenvalues --- 0.34350 0.34826 0.34965 0.35239 0.35328 Eigenvalues --- 0.35368 0.35396 0.35448 0.35569 0.35767 Eigenvalues --- 0.35837 0.35991 0.36287 0.37023 0.40235 Eigenvalues --- 0.40686 0.40888 0.41298 0.41986 0.42491 Eigenvalues --- 0.43379 0.44404 0.44834 0.45597 0.45857 Eigenvalues --- 0.46428 0.46653 0.46782 0.47415 0.48949 Eigenvalues --- 0.49385 0.51172 0.51679 0.52388 0.52491 Eigenvalues --- 0.53614 0.54441 0.55223 0.56682 0.57174 Eigenvalues --- 0.60108 0.66840 1.27053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-6.75396524D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.14719809D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53168 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 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2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D9 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D10 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D11 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D12 -0.00462 0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10614 0.00000 0.00000 0.00000 0.00000 -3.10613 D14 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D15 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13328 D16 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D17 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D18 3.10391 0.00000 0.00000 -0.00000 -0.00000 3.10391 D19 -0.03817 -0.00000 0.00000 -0.00000 -0.00000 -0.03817 D20 1.78261 -0.00000 0.00000 -0.00000 -0.00000 1.78261 D21 -0.33254 -0.00000 0.00000 -0.00000 -0.00000 -0.33255 D22 -2.41129 0.00000 0.00000 -0.00000 -0.00000 -2.41130 D23 -1.31030 -0.00000 0.00000 -0.00000 -0.00000 -1.31030 D24 2.85773 -0.00000 0.00000 -0.00000 -0.00000 2.85773 D25 0.77899 0.00000 0.00000 -0.00000 -0.00000 0.77898 D26 0.00948 -0.00000 0.00000 -0.00000 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0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.534282D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196452 5.350186 7.723161 2 9 0 -0.349442 7.412029 1.489280 3 9 0 2.971403 10.154754 4.811133 4 8 0 2.745322 5.923760 5.047995 5 1 0 1.798633 5.737164 4.995730 6 7 0 5.143335 6.097616 1.608024 7 7 0 4.904022 8.155723 2.515008 8 7 0 4.750551 7.200111 3.456643 9 7 0 1.891744 7.720057 8.748353 10 7 0 -0.117109 9.163174 15.934882 11 6 0 5.137804 7.444178 1.428353 12 6 0 4.891394 5.983099 2.897804 13 6 0 4.430261 7.545455 4.817259 14 6 0 2.935069 7.315246 5.140264 15 6 0 2.024677 8.095435 4.133448 16 6 0 1.202128 7.392412 3.247970 17 6 0 0.435211 8.101041 2.335404 18 6 0 0.406690 9.497944 2.326276 19 6 0 1.253116 10.175413 3.178926 20 6 0 2.059720 9.487338 4.041070 21 6 0 2.584433 7.837524 6.475201 22 6 0 2.216610 7.116233 7.597411 23 6 0 1.753639 5.498227 9.345098 24 6 0 1.639257 6.840775 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062210 6.429262 12.132870 27 6 0 0.706595 6.900058 13.386410 28 6 0 0.548774 8.276653 13.592379 29 6 0 0.751108 9.173229 12.534593 30 6 0 1.106016 8.692034 11.285533 31 6 0 0.181524 8.766095 14.884553 32 1 0 5.317180 7.915512 0.471501 33 1 0 4.802895 5.067305 3.463998 34 1 0 1.185819 6.309767 3.205641 35 1 0 -0.324369 9.998849 1.692560 36 1 0 2.602158 8.914917 6.603879 37 1 0 1.589022 4.616059 9.948805 38 1 0 1.185037 5.360339 11.995463 39 1 0 0.551853 6.208744 14.207463 40 1 0 0.628629 10.238493 12.697448 41 1 0 1.264234 9.377137 10.460272 42 1 0 4.686271 8.593312 4.959626 43 1 0 5.020477 6.926675 5.497958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042305 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783324 4.440112 4.574337 0.966317 0.000000 6 N 6.829178 5.649104 5.606921 4.196915 4.774255 7 N 6.505907 5.404080 3.606013 4.007201 4.652617 8 N 5.305546 5.470407 3.705392 2.860492 3.636319 9 N 2.600030 7.603416 4.753432 4.200944 4.245317 10 N 9.344720 14.553210 11.587058 11.713737 11.622076 11 C 7.256787 5.487678 4.846000 4.597548 5.175919 12 C 5.563035 5.611786 4.974926 3.038497 3.745256 13 C 4.272397 5.825702 2.989439 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522382 3.618717 2.365658 2.464121 2.521124 16 C 5.018637 2.345366 3.633778 2.788992 2.479987 17 C 6.300564 1.344003 4.096247 4.175561 3.811059 18 C 7.038005 2.371358 3.630932 5.064755 4.817360 19 C 6.694981 3.613777 2.370029 4.878180 4.826636 20 C 5.540083 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800697 2.878962 2.392759 2.686601 22 C 1.770633 6.631846 4.191141 2.863748 2.974102 23 C 1.687803 8.354608 6.612339 4.430532 4.356158 24 C 2.559170 8.494004 6.076748 4.895023 4.861294 25 C 3.990340 9.714167 7.079217 6.353917 6.296955 26 C 4.679364 10.781679 8.433987 7.299580 7.208335 27 C 6.057571 11.954875 9.447633 8.639371 8.540982 28 C 6.762157 12.167143 9.300896 9.130576 9.050608 29 C 6.313046 11.238860 8.095982 8.401493 8.350946 30 C 5.004747 9.986158 6.894713 7.018372 6.983738 31 C 8.186202 13.474003 10.544457 10.555085 10.467965 32 H 8.300989 5.779272 5.417498 5.614787 6.131397 33 H 5.001403 5.995317 5.572366 2.734258 3.438096 34 H 4.727596 2.553018 4.533193 2.444446 1.976825 35 H 8.020770 2.594916 4.540035 6.106414 5.794828 36 H 3.758283 6.093417 2.210763 3.374654 3.651014 37 H 2.421034 9.118040 7.680090 5.202409 5.082693 38 H 4.390401 10.814062 8.819983 7.142776 7.036672 39 H 6.744479 12.806733 10.474551 9.422759 9.307678 40 H 7.148226 11.600368 8.227366 9.033905 8.997073 41 H 4.957534 9.324393 5.952469 6.588792 6.587579 42 H 4.934997 6.228735 2.323989 3.301758 4.061691 43 H 3.925807 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011833 6.936729 6.036996 0.000000 10 N 15.566913 14.363834 13.537141 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524447 12 C 1.319137 2.206125 1.346571 6.800283 14.323525 13 C 3.592200 2.428422 1.439835 4.682741 12.120113 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482753 3.303575 2.947890 4.632054 12.041642 16 C 4.460833 3.850181 3.559752 5.553120 12.877645 17 C 5.168096 4.472752 4.548737 6.587303 13.652069 18 C 5.874855 4.697145 5.042509 6.827104 13.622797 19 C 5.850637 4.224813 4.600174 6.120060 12.869210 20 C 5.188314 3.491720 3.579600 5.030906 12.095720 21 C 5.767553 4.600529 3.769623 2.379251 9.926794 22 C 6.743594 5.842392 4.855292 1.339705 8.896607 23 C 8.468271 7.977300 6.822887 2.304714 7.768963 24 C 8.874420 8.025370 7.009410 1.339942 6.856459 25 C 10.296611 9.332823 8.372386 2.436479 5.385724 26 C 11.293271 10.499688 9.459122 3.716078 4.829116 27 C 12.611858 11.721026 10.725851 4.856804 3.506407 28 C 13.018562 11.903400 11.024836 5.057465 2.591648 29 C 12.171317 10.893763 10.114243 4.212881 3.509397 30 C 10.802089 9.572595 8.763560 2.828319 4.830575 31 C 14.422433 13.254440 12.406669 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590622 14.018043 34 H 4.273093 4.208273 3.682802 5.762717 13.110039 35 H 6.717332 5.604427 6.058031 7.738751 14.268323 36 H 6.273223 4.753295 4.178665 2.555611 9.722328 37 H 9.186772 8.875797 7.669469 3.341785 7.708453 38 H 11.140493 10.560494 9.434463 4.075711 5.628158 39 H 13.410441 12.627177 11.584127 5.820761 3.487140 40 H 12.669047 11.238282 10.564775 4.851116 3.491907 41 H 10.206124 8.824235 8.120632 2.463808 5.650243 42 H 4.203646 2.493001 2.050390 4.788154 11.993892 43 H 3.979198 3.228329 2.077160 4.580774 11.845932 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175312 3.769196 2.560646 1.565626 0.000000 16 C 4.336269 3.964778 3.592622 2.567064 1.398178 17 C 4.834106 4.965837 4.735895 3.838490 2.399875 18 C 5.235232 5.726548 5.119212 4.367540 2.801926 19 C 5.061121 5.558020 4.437912 3.854396 2.415104 20 C 4.524974 4.648131 3.161146 2.586977 1.395405 21 C 5.669665 4.643138 2.498231 1.475729 2.421498 22 C 6.833609 5.524923 3.579627 2.567754 3.604818 23 C 8.826899 7.186668 5.644180 4.730535 5.829258 24 C 9.026535 7.612855 5.691739 4.790218 5.745882 25 C 10.389375 9.037848 7.010306 6.158537 7.019347 26 C 11.499009 10.007405 8.130672 7.293086 8.227590 27 C 12.764279 11.329793 9.365499 8.552040 9.422503 28 C 13.027499 11.768290 9.623062 8.834984 9.575098 29 C 12.065707 10.962964 8.703049 7.930818 8.565211 30 C 10.722708 9.592779 7.362324 6.557843 7.235481 31 C 14.400747 13.176118 10.995096 10.229278 10.928552 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369255 4.163679 34 H 4.479266 3.732661 3.827616 2.795287 2.180166 35 H 6.035850 6.692013 6.195917 5.450901 3.885735 36 H 5.947994 5.250823 2.899896 2.193614 2.666094 37 H 9.653508 7.905129 6.556429 5.676224 6.790746 38 H 11.473036 9.843389 8.175134 7.340164 8.366422 39 H 13.633154 12.115730 10.247184 9.440241 10.354448 40 H 12.455254 11.502719 9.154356 8.424729 8.937770 41 H 10.015809 9.048022 6.724759 5.945214 6.499980 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538915 4.671886 4.971232 4.254828 2.987006 22 C 4.474717 5.641981 6.060794 5.459845 4.277186 23 C 6.408360 7.592675 8.189986 7.755531 6.643750 24 C 6.517559 7.594722 7.959686 7.358777 6.286142 25 C 7.820583 8.806834 9.050453 8.391010 7.397351 26 C 8.938048 9.958832 10.296398 9.707894 8.707703 27 C 10.162477 11.119386 11.365101 10.734028 9.790830 28 C 10.402670 11.258917 11.332997 10.608552 9.745574 29 C 9.466578 10.260255 10.219285 9.422573 8.599480 30 C 8.142523 8.994669 9.022574 8.242519 7.350123 31 C 11.761748 12.569320 12.581599 11.838758 11.028551 32 H 4.991600 5.228975 5.482445 5.380885 5.081684 33 H 4.291657 5.436353 6.344414 6.226954 5.233996 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843334 3.890895 2.681398 37 H 7.263541 8.452234 9.128727 8.766442 7.671522 38 H 8.980437 10.069281 10.546031 10.045939 9.003863 39 H 11.042392 12.022487 12.328930 11.741161 10.787882 40 H 9.885429 10.581969 10.399946 9.539194 8.805971 41 H 7.480662 8.266147 8.179968 7.324983 6.469243 42 H 4.063395 5.019998 5.105654 4.178575 2.922635 43 H 4.456360 5.692587 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025743 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216392 4.264839 2.794077 29 C 6.470040 5.545691 4.968258 3.756249 2.421082 30 C 5.104429 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863206 10.017689 11.360723 33 H 4.654356 5.288864 6.638598 7.237691 8.683240 34 H 3.870425 4.582638 6.218838 6.559047 7.926900 35 H 6.000510 7.045092 9.117842 8.853707 9.880120 36 H 1.085194 2.090698 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941249 38 H 6.210317 4.846665 2.714177 2.746280 2.166531 39 H 8.159178 6.876608 5.058826 4.653252 3.404733 40 H 6.950264 6.187128 5.913883 4.624603 3.405423 41 H 4.471479 3.770235 4.065596 2.666618 2.148207 42 H 2.699242 3.903704 6.116555 5.923468 7.116794 43 H 2.778301 3.507892 5.245300 5.415562 6.729262 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502050 13.750765 13.965155 12.959516 11.631001 33 H 9.539234 10.890037 11.444717 10.749478 9.379871 34 H 8.928885 10.209121 10.590505 9.768200 8.424145 35 H 11.120460 12.141315 12.055456 10.926480 9.786669 36 H 6.254572 7.324995 7.311833 6.218238 4.919960 37 H 2.887105 4.220481 5.268557 5.306241 4.316678 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323003 9.471833 9.578287 8.555813 7.269462 43 H 7.741922 8.990993 9.345491 8.531632 7.206630 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863405 4.163150 0.000000 34 H 11.976608 5.207887 3.833236 0.000000 35 H 13.259121 6.136641 7.331231 4.263732 0.000000 36 H 8.628510 6.780576 5.431961 4.510082 5.818979 37 H 6.600414 10.705366 7.251574 6.964301 10.039974 38 H 4.577451 12.506207 9.271497 8.840949 11.399293 39 H 2.671262 14.638923 11.610180 11.020536 13.105551 40 H 2.674189 13.298591 11.376391 10.287845 11.048674 41 H 4.595639 10.878340 8.946766 7.876839 8.932131 42 H 10.900770 4.582655 3.831870 4.532572 6.144572 43 H 10.719473 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611538 2.214941 0.000000 39 H 8.327162 4.663532 2.452276 0.000000 40 H 6.540509 6.331600 4.959713 4.304058 0.000000 41 H 4.107975 4.799474 4.300900 4.958593 2.480097 42 H 2.674046 7.092490 8.497868 10.406828 8.890724 43 H 3.320306 6.076501 7.705944 9.815269 9.060304 41 42 43 41 H 0.000000 42 H 6.525475 0.000000 43 H 6.688698 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169515 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941536729 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2505. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2985 857. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2505. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1710 222. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000894 0.000000039 0.000000010 2 9 -0.000001174 -0.000001312 0.000000617 3 9 -0.000001330 -0.000000085 -0.000000551 4 8 0.000000117 -0.000000057 0.000000038 5 1 0.000000094 -0.000000306 0.000000305 6 7 -0.000000810 0.000000328 -0.000000433 7 7 -0.000001160 0.000000427 -0.000000784 8 7 -0.000000673 0.000000356 -0.000000493 9 7 0.000000361 0.000000326 0.000000090 10 7 0.000001583 0.000000339 0.000000377 11 6 -0.000001193 0.000000222 -0.000000628 12 6 -0.000000393 0.000000268 -0.000000586 13 6 -0.000000506 0.000000460 -0.000000480 14 6 -0.000000314 -0.000000013 -0.000000257 15 6 -0.000000909 -0.000000029 -0.000000183 16 6 -0.000000788 -0.000000725 0.000000267 17 6 -0.000001145 -0.000000890 0.000000354 18 6 -0.000001400 -0.000000574 0.000000414 19 6 -0.000001589 -0.000001810 -0.000000046 20 6 -0.000001359 0.000000085 -0.000000350 21 6 -0.000000093 0.000000130 -0.000000228 22 6 0.000000307 0.000000025 0.000000035 23 6 0.000001120 0.000000120 0.000000531 24 6 0.000000814 0.000000090 0.000000328 25 6 0.000001035 0.000000208 0.000000257 26 6 0.000001549 0.000000257 0.000000369 27 6 0.000001711 0.000000213 0.000000399 28 6 0.000001322 0.000000288 0.000000269 29 6 0.000000805 0.000000250 0.000000086 30 6 0.000000663 0.000000167 0.000000111 31 6 0.000001455 0.000000327 0.000000395 32 1 -0.000001568 0.000000216 -0.000000730 33 1 -0.000000044 0.000000404 -0.000000307 34 1 -0.000000460 -0.000000714 0.000000364 35 1 -0.000001873 -0.000001384 0.000000323 36 1 -0.000000468 0.000000160 -0.000000229 37 1 0.000001560 0.000000068 0.000000532 38 1 0.000001846 0.000000241 0.000000458 39 1 0.000002081 0.000000321 0.000000553 40 1 0.000000519 0.000000201 0.000000062 41 1 0.000000269 0.000000140 -0.000000019 42 1 -0.000000744 0.000000554 -0.000000684 43 1 -0.000000113 0.000000665 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000677 RMS 0.000000088 Search for a local minimum. Step number 73 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 73 DE= 1.32D-11 DEPred=-4.53D-12 R=-2.91D+00 Trust test=-2.91D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00256 0.00423 0.00476 0.00646 Eigenvalues --- 0.01147 0.01491 0.01534 0.01692 0.01798 Eigenvalues --- 0.01815 0.01832 0.01950 0.02045 0.02072 Eigenvalues --- 0.02075 0.02102 0.02138 0.02143 0.02178 Eigenvalues --- 0.02180 0.02194 0.02211 0.02217 0.02275 Eigenvalues --- 0.02322 0.02401 0.02488 0.02497 0.02525 Eigenvalues --- 0.02616 0.03458 0.04414 0.04753 0.05049 Eigenvalues --- 0.05534 0.06289 0.06558 0.07038 0.07333 Eigenvalues --- 0.07781 0.08372 0.09335 0.12111 0.12771 Eigenvalues --- 0.15377 0.15729 0.15828 0.15938 0.15962 Eigenvalues --- 0.15992 0.16005 0.16006 0.16031 0.16145 Eigenvalues --- 0.16232 0.16476 0.19007 0.20971 0.22032 Eigenvalues --- 0.22556 0.22922 0.22996 0.23602 0.23705 Eigenvalues --- 0.23901 0.24205 0.24688 0.24840 0.24993 Eigenvalues --- 0.25057 0.25248 0.25733 0.25897 0.26335 Eigenvalues --- 0.27414 0.29040 0.31979 0.33515 0.34172 Eigenvalues --- 0.34365 0.34829 0.34968 0.35236 0.35329 Eigenvalues --- 0.35371 0.35401 0.35451 0.35570 0.35748 Eigenvalues --- 0.35862 0.35996 0.36276 0.37046 0.40210 Eigenvalues --- 0.40699 0.40871 0.41297 0.41984 0.42496 Eigenvalues --- 0.43481 0.44388 0.45015 0.45411 0.45684 Eigenvalues --- 0.46466 0.46677 0.46812 0.47815 0.48800 Eigenvalues --- 0.50145 0.51192 0.51853 0.52275 0.52515 Eigenvalues --- 0.53513 0.54435 0.55557 0.56754 0.57245 Eigenvalues --- 0.60115 0.66732 1.27039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-6.21180954D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32114 0.67886 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 -0.00000 0.00000 0.00000 3.18949 R3 2.53980 -0.00000 -0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 -0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 -0.00000 0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 -0.00000 -0.00000 0.00000 -0.00000 2.49281 R9 2.55178 0.00000 -0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 -0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 0.00000 0.00000 -0.00000 0.00000 2.54465 R12 2.72089 0.00000 -0.00000 0.00000 -0.00000 2.72089 R13 2.53167 0.00000 0.00000 -0.00000 0.00000 2.53167 R14 2.53212 0.00000 -0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 -0.00000 0.00000 2.19570 R16 2.04396 -0.00000 -0.00000 0.00000 -0.00000 2.04396 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R21 2.95861 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 -0.00000 0.00000 2.78872 R23 2.64217 -0.00000 -0.00000 0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 -0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 0.00000 2.62059 R26 2.04770 0.00000 -0.00000 0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 -0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 -0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 -0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 -0.00000 0.00000 -0.00000 2.61501 R32 2.05072 0.00000 -0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 -0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 -0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 -0.00000 0.00000 -0.00000 2.77976 R36 2.64734 0.00000 -0.00000 0.00000 -0.00000 2.64734 R37 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 -0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 0.00000 0.00000 -0.00000 0.00000 2.64720 R41 2.04928 0.00000 -0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 -0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 -0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 -0.00000 0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 -0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 -0.00000 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0.00000 -0.00000 0.07757 D59 3.14013 0.00000 0.00000 -0.00000 0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 -0.00000 0.00000 -0.06255 D61 0.06313 0.00000 0.00000 -0.00000 0.00000 0.06313 D62 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D63 -3.10828 -0.00000 -0.00000 0.00000 -0.00000 -3.10828 D64 0.09827 -0.00000 -0.00000 0.00000 -0.00000 0.09826 D65 0.09524 -0.00000 -0.00000 0.00000 -0.00000 0.09524 D66 -2.98141 -0.00000 -0.00000 0.00000 -0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 -0.00000 0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 0.00000 3.03262 D69 3.05302 -0.00000 0.00000 -0.00000 0.00000 3.05302 D70 -0.04511 0.00000 0.00000 -0.00000 0.00000 -0.04511 D71 0.08473 0.00000 -0.00000 0.00000 -0.00000 0.08472 D72 -3.11445 0.00000 -0.00000 0.00000 -0.00000 -3.11445 D73 -3.06971 0.00000 -0.00000 0.00000 -0.00000 -3.06971 D74 0.01430 0.00000 -0.00000 0.00000 -0.00000 0.01430 D75 0.00585 -0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 -0.00000 -0.00000 -0.00000 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D95 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 -0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 -0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.307448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196440 5.350187 7.723159 2 9 0 -0.349432 7.412046 1.489263 3 9 0 2.971406 10.154755 4.811135 4 8 0 2.745307 5.923762 5.047992 5 1 0 1.798618 5.737171 4.995728 6 7 0 5.143334 6.097605 1.608032 7 7 0 4.904027 8.155714 2.515014 8 7 0 4.750548 7.200102 3.456649 9 7 0 1.891738 7.720058 8.748353 10 7 0 -0.117099 9.163168 15.934888 11 6 0 5.137810 7.444167 1.428360 12 6 0 4.891387 5.983090 2.897811 13 6 0 4.430255 7.545449 4.817263 14 6 0 2.935060 7.315247 5.140263 15 6 0 2.024677 8.095441 4.133444 16 6 0 1.202129 7.392422 3.247961 17 6 0 0.435220 8.101054 2.335391 18 6 0 0.406704 9.497957 2.326264 19 6 0 1.253129 10.175421 3.178919 20 6 0 2.059726 9.487344 4.041067 21 6 0 2.584425 7.837525 6.475200 22 6 0 2.216601 7.116235 7.597410 23 6 0 1.753632 5.498228 9.345097 24 6 0 1.639253 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062250 6.429263 12.132881 27 6 0 0.706638 6.900058 13.386422 28 6 0 0.548779 8.276650 13.592383 29 6 0 0.751073 9.173224 12.534588 30 6 0 1.105979 8.692031 11.285527 31 6 0 0.181532 8.766090 14.884558 32 1 0 5.317193 7.915499 0.471508 33 1 0 4.802881 5.067297 3.464005 34 1 0 1.185816 6.309776 3.205631 35 1 0 -0.324349 9.998866 1.692544 36 1 0 2.602151 8.914918 6.603878 37 1 0 1.589011 4.616060 9.948804 38 1 0 1.185109 5.360343 11.995479 39 1 0 0.551927 6.208745 14.207482 40 1 0 0.628566 10.238486 12.697437 41 1 0 1.264167 9.377132 10.460259 42 1 0 4.686269 8.593305 4.959630 43 1 0 5.020465 6.926667 5.497965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042314 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783325 4.440115 4.574337 0.966317 0.000000 6 N 6.829172 5.649101 5.606925 4.196913 4.774256 7 N 6.505903 5.404077 3.606018 4.007201 4.652618 8 N 5.305541 5.470404 3.705395 2.860491 3.636320 9 N 2.600030 7.603427 4.753432 4.200944 4.245317 10 N 9.344720 14.553229 11.587061 11.713736 11.622077 11 C 7.256783 5.487674 4.846005 4.597547 5.175920 12 C 5.563028 5.611783 4.974930 3.038496 3.745257 13 C 4.272392 5.825701 2.989441 2.349926 3.198005 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522386 3.618717 2.365658 2.464122 2.521125 16 C 5.018643 2.345366 3.633778 2.788992 2.479989 17 C 6.300572 1.344003 4.096247 4.175561 3.811061 18 C 7.038013 2.371358 3.630932 5.064755 4.817362 19 C 6.694986 3.613777 2.370029 4.878180 4.826637 20 C 5.540087 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800700 2.878962 2.392759 2.686600 22 C 1.770634 6.631854 4.191141 2.863748 2.974101 23 C 1.687803 8.354622 6.612339 4.430531 4.356160 24 C 2.559170 8.494018 6.076749 4.895023 4.861295 25 C 3.990339 9.714184 7.079218 6.353917 6.296956 26 C 4.679363 10.781712 8.433986 7.299579 7.208341 27 C 6.057570 11.954907 9.447633 8.639371 8.540988 28 C 6.762156 12.167162 9.300898 9.130576 9.050609 29 C 6.313045 11.238863 8.095986 8.401493 8.350941 30 C 5.004747 9.986158 6.894717 7.018372 6.983732 31 C 8.186201 13.474023 10.544460 10.555084 10.467965 32 H 8.300986 5.779267 5.417504 5.614786 6.131399 33 H 5.001395 5.995314 5.572369 2.734257 3.438096 34 H 4.727603 2.553019 4.533193 2.444445 1.976828 35 H 8.020780 2.594916 4.540035 6.106414 5.794830 36 H 3.758284 6.093419 2.210763 3.374654 3.651012 37 H 2.421034 9.118055 7.680091 5.202409 5.082695 38 H 4.390400 10.814105 8.819979 7.142775 7.036684 39 H 6.744479 12.806774 10.474550 9.422759 9.307687 40 H 7.148226 11.600362 8.227373 9.033905 8.997065 41 H 4.957533 9.324378 5.952475 6.588791 6.587569 42 H 4.934993 6.228732 2.323990 3.301758 4.061692 43 H 3.925799 6.718711 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011830 6.936729 6.036993 0.000000 10 N 15.566909 14.363833 13.537137 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524445 12 C 1.319137 2.206125 1.346571 6.800279 14.323519 13 C 3.592200 2.428422 1.439835 4.682737 12.120109 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482753 3.303575 2.947890 4.632059 12.041650 16 C 4.460831 3.850179 3.559750 5.553128 12.877657 17 C 5.168094 4.472750 4.548735 6.587312 13.652086 18 C 5.874854 4.697144 5.042508 6.827114 13.622816 19 C 5.850638 4.224813 4.600173 6.120068 12.869224 20 C 5.188316 3.491722 3.579601 5.030911 12.095728 21 C 5.767553 4.600530 3.769623 2.379252 9.926795 22 C 6.743592 5.842391 4.855289 1.339705 8.896608 23 C 8.468265 7.977296 6.822881 2.304714 7.768962 24 C 8.874415 8.025367 7.009405 1.339942 6.856458 25 C 10.296606 9.332821 8.372382 2.436479 5.385724 26 C 11.293259 10.499678 9.459109 3.716077 4.829116 27 C 12.611847 11.721018 10.725840 4.856804 3.506407 28 C 13.018557 11.903399 11.024832 5.057465 2.591648 29 C 12.171319 10.893769 10.114247 4.212882 3.509397 30 C 10.802092 9.572601 8.763565 2.828320 4.830575 31 C 14.422429 13.254439 12.406666 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590617 14.018035 34 H 4.273089 4.208269 3.682798 5.762724 13.110050 35 H 6.717330 5.604425 6.058029 7.738763 14.268347 36 H 6.273224 4.753297 4.178667 2.555612 9.722330 37 H 9.186766 8.875793 7.669463 3.341785 7.708451 38 H 11.140474 10.560477 9.434442 4.075709 5.628158 39 H 13.410426 12.627164 11.584111 5.820760 3.487140 40 H 12.669054 11.238293 10.564785 4.851117 3.491907 41 H 10.206133 8.824249 8.120645 2.463810 5.650243 42 H 4.203646 2.493001 2.050390 4.788151 11.993889 43 H 3.979198 3.228329 2.077160 4.580768 11.845922 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769196 2.560646 1.565626 0.000000 16 C 4.336267 3.964776 3.592621 2.567064 1.398178 17 C 4.834104 4.965835 4.735894 3.838490 2.399875 18 C 5.235231 5.726547 5.119211 4.367540 2.801926 19 C 5.061122 5.558020 4.437911 3.854395 2.415103 20 C 4.524976 4.648132 3.161146 2.586977 1.395405 21 C 5.669666 4.643137 2.498230 1.475729 2.421500 22 C 6.833607 5.524919 3.579624 2.567754 3.604822 23 C 8.826895 7.186661 5.644175 4.730534 5.829263 24 C 9.026532 7.612849 5.691734 4.790217 5.745888 25 C 10.389373 9.037842 7.010300 6.158537 7.019354 26 C 11.498999 10.007391 8.130657 7.293085 8.227600 27 C 12.764270 11.329780 9.365486 8.552039 9.422514 28 C 13.027497 11.768284 9.623057 8.834984 9.575105 29 C 12.065712 10.962966 8.703053 7.930820 8.565214 30 C 10.722713 9.592781 7.362329 6.557845 7.235483 31 C 14.400745 13.176112 10.995092 10.229279 10.928560 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369255 4.163679 34 H 4.479262 3.732658 3.827614 2.795287 2.180165 35 H 6.035848 6.692012 6.195916 5.450901 3.885735 36 H 5.947997 5.250824 2.899897 2.193614 2.666095 37 H 9.653503 7.905122 6.556424 5.676224 6.790751 38 H 11.473020 9.843367 8.175111 7.340161 8.366435 39 H 13.633142 12.115712 10.247166 9.440239 10.354461 40 H 12.455264 11.502726 9.154366 8.424732 8.937770 41 H 10.015821 9.048031 6.724773 5.945217 6.499977 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366509 0.000000 21 C 3.538917 4.671889 4.971235 4.254830 2.987008 22 C 4.474723 5.641988 6.060801 5.459850 4.277189 23 C 6.408370 7.592687 8.189998 7.755540 6.643755 24 C 6.517569 7.594734 7.959699 7.358786 6.286148 25 C 7.820594 8.806849 9.050468 8.391021 7.397357 26 C 8.938068 9.958858 10.296425 9.707913 8.707713 27 C 10.162496 11.119413 11.365128 10.734048 9.790841 28 C 10.402682 11.258933 11.333014 10.608566 9.745582 29 C 9.466581 10.260259 10.219291 9.422579 8.599485 30 C 8.142524 8.994670 9.022577 8.242523 7.350126 31 C 11.761760 12.569337 12.581617 11.838772 11.028560 32 H 4.991598 5.228972 5.482444 5.380886 5.081686 33 H 4.291655 5.436352 6.344414 6.226954 5.233997 34 H 1.083596 2.128236 3.397764 3.866323 3.399795 35 H 3.397499 2.142869 1.089472 2.174608 3.385414 36 H 3.942111 4.855713 4.843336 3.890897 2.681399 37 H 7.263550 8.452246 9.128740 8.766451 7.671528 38 H 8.980463 10.069316 10.546065 10.045961 9.003875 39 H 11.042417 12.022520 12.328964 11.741184 10.787894 40 H 9.885426 10.581965 10.399944 9.539195 8.805974 41 H 7.480653 8.266136 8.179958 7.324978 6.469242 42 H 4.063393 5.019996 5.105652 4.178573 2.922634 43 H 4.456359 5.692586 6.161007 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730216 3.019367 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421082 30 C 5.104431 4.161588 3.792770 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596850 7.812233 9.863202 10.017687 11.360722 33 H 4.654354 5.288859 6.638589 7.237683 8.683231 34 H 3.870427 4.582643 6.218848 6.559055 7.926910 35 H 6.000513 7.045100 9.117857 8.853722 9.880138 36 H 1.085194 2.090698 4.461842 3.871138 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210313 4.846663 2.714177 2.746279 2.166531 39 H 8.159176 6.876607 5.058826 4.653252 3.404733 40 H 6.950267 6.187130 5.913882 4.624603 3.405423 41 H 4.471483 3.770237 4.065595 2.666618 2.148207 42 H 2.699242 3.903701 6.116550 5.923464 7.116789 43 H 2.778299 3.507886 5.245290 5.415553 6.729251 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502042 13.750758 13.965155 12.959522 11.631007 33 H 9.539218 10.890022 11.444709 10.749477 9.379871 34 H 8.928904 10.209140 10.590515 9.768201 8.424145 35 H 11.120492 12.141348 12.055478 10.926487 9.786673 36 H 6.254570 7.324994 7.311834 6.218241 4.919964 37 H 2.887105 4.220479 5.268554 5.306238 4.316676 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322987 9.471820 9.578283 8.555820 7.269470 43 H 7.741898 8.990972 9.345482 8.531635 7.206635 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863397 4.163150 0.000000 34 H 11.976619 5.207883 3.833233 0.000000 35 H 13.259144 6.136639 7.331230 4.263732 0.000000 36 H 8.628512 6.780579 5.431961 4.510083 5.818982 37 H 6.600411 10.705362 7.251564 6.964310 10.039989 38 H 4.577451 12.506193 9.271472 8.840976 11.399335 39 H 2.671262 14.638912 11.610160 11.020560 13.105592 40 H 2.674189 13.298602 11.376395 10.287840 11.048671 41 H 4.595639 10.878352 8.946773 7.876829 8.932120 42 H 10.900767 4.582655 3.831870 4.532570 6.144570 43 H 10.719463 5.131384 2.764343 4.509976 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611533 2.214944 0.000000 39 H 8.327159 4.663532 2.452277 0.000000 40 H 6.540514 6.331596 4.959713 4.304059 0.000000 41 H 4.107982 4.799471 4.300900 4.958593 2.480097 42 H 2.674048 7.092485 8.497843 10.406809 8.890738 43 H 3.320306 6.076492 7.705908 9.815240 9.060316 41 42 43 41 H 0.000000 42 H 6.525495 0.000000 43 H 6.688716 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169517 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4939410740 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000031 0.000018 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2140 1846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1946 1830. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000824 0.000000122 0.000000357 2 9 -0.000001174 -0.000001346 0.000000599 3 9 -0.000001168 0.000000056 -0.000000411 4 8 0.000000081 0.000000002 0.000000057 5 1 0.000000094 -0.000000328 0.000000287 6 7 -0.000000758 0.000000238 -0.000000596 7 7 -0.000001180 0.000000227 -0.000000611 8 7 -0.000000674 0.000000398 -0.000000610 9 7 0.000000374 0.000000109 0.000000075 10 7 0.000001592 0.000000331 0.000000351 11 6 -0.000001212 0.000000343 -0.000000672 12 6 -0.000000453 0.000000456 -0.000000313 13 6 -0.000000444 0.000000409 -0.000000547 14 6 -0.000000295 0.000000025 -0.000000194 15 6 -0.000000729 -0.000000507 0.000000062 16 6 -0.000000806 -0.000000683 0.000000191 17 6 -0.000001198 -0.000001024 0.000000343 18 6 -0.000001656 -0.000001145 0.000000147 19 6 -0.000001662 -0.000000434 -0.000000126 20 6 -0.000001217 -0.000000419 -0.000000176 21 6 -0.000000192 0.000000065 -0.000000107 22 6 0.000000285 0.000000048 0.000000084 23 6 0.000001188 0.000000172 0.000000247 24 6 0.000000870 0.000000114 0.000000145 25 6 0.000001040 0.000000192 0.000000210 26 6 0.000001520 0.000000237 0.000000409 27 6 0.000001650 0.000000413 0.000000435 28 6 0.000001309 0.000000260 0.000000343 29 6 0.000000806 0.000000149 0.000000255 30 6 0.000000679 0.000000198 0.000000130 31 6 0.000001516 0.000000239 0.000000160 32 1 -0.000001564 0.000000216 -0.000000781 33 1 -0.000000037 0.000000387 -0.000000327 34 1 -0.000000470 -0.000000694 0.000000372 35 1 -0.000001911 -0.000001310 0.000000304 36 1 -0.000000463 0.000000118 -0.000000251 37 1 0.000001586 0.000000219 0.000000427 38 1 0.000001797 0.000000282 0.000000459 39 1 0.000002056 0.000000339 0.000000483 40 1 0.000000567 0.000000174 0.000000044 41 1 0.000000307 0.000000129 0.000000006 42 1 -0.000000743 0.000000527 -0.000000683 43 1 -0.000000136 0.000000697 -0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000042 Search for a local minimum. Step number 74 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 74 DE= -1.82D-11 DEPred=-1.31D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00269 0.00415 0.00469 0.00651 Eigenvalues --- 0.01154 0.01518 0.01554 0.01665 0.01744 Eigenvalues --- 0.01801 0.01833 0.01914 0.02041 0.02072 Eigenvalues --- 0.02075 0.02108 0.02138 0.02143 0.02179 Eigenvalues --- 0.02181 0.02198 0.02211 0.02217 0.02295 Eigenvalues --- 0.02391 0.02404 0.02487 0.02496 0.02538 Eigenvalues --- 0.02595 0.03472 0.04403 0.04773 0.05054 Eigenvalues --- 0.05529 0.06265 0.06553 0.07090 0.07321 Eigenvalues --- 0.07764 0.08376 0.09324 0.12126 0.12693 Eigenvalues --- 0.15103 0.15709 0.15809 0.15948 0.15957 Eigenvalues --- 0.15994 0.16004 0.16006 0.16035 0.16171 Eigenvalues --- 0.16235 0.16475 0.18899 0.20775 0.22030 Eigenvalues --- 0.22559 0.22948 0.23019 0.23585 0.23691 Eigenvalues --- 0.23872 0.24268 0.24680 0.24799 0.24938 Eigenvalues --- 0.25040 0.25257 0.25716 0.25890 0.26396 Eigenvalues --- 0.27438 0.29035 0.32228 0.33521 0.34317 Eigenvalues --- 0.34333 0.34816 0.34962 0.35239 0.35325 Eigenvalues --- 0.35362 0.35383 0.35450 0.35572 0.35767 Eigenvalues --- 0.35839 0.35989 0.36267 0.36958 0.40201 Eigenvalues --- 0.40491 0.40618 0.41341 0.41971 0.42492 Eigenvalues --- 0.43410 0.44370 0.44850 0.45618 0.45912 Eigenvalues --- 0.46417 0.46665 0.46791 0.47507 0.48960 Eigenvalues --- 0.49464 0.51228 0.51576 0.52319 0.52424 Eigenvalues --- 0.53653 0.54503 0.55331 0.56438 0.56996 Eigenvalues --- 0.60057 0.66744 1.26975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.13653551D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43947 0.56053 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 -0.00000 0.00000 -0.00000 3.34601 R2 3.18949 -0.00000 -0.00000 0.00000 0.00000 3.18949 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 -0.00000 0.00000 0.00000 1.82607 R6 2.65958 -0.00000 -0.00000 0.00000 -0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 0.00000 2.49281 R9 2.55178 -0.00000 -0.00000 0.00000 0.00000 2.55178 R10 2.49399 0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 -0.00000 0.00000 -0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 0.00000 2.72089 R13 2.53167 -0.00000 -0.00000 0.00000 -0.00000 2.53167 R14 2.53212 -0.00000 -0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 -0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 0.00000 2.04396 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92324 0.00000 -0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 -0.00000 -0.00000 0.00000 0.00000 2.05608 R20 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 -0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 -0.00000 0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 -0.00000 0.00000 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1.78519 0.00000 0.00000 -0.00000 0.00000 1.78519 A5 1.91591 0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 -0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 -0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 0.00000 1.95806 A9 2.01112 -0.00000 -0.00000 0.00000 -0.00000 2.01112 A10 2.15108 0.00000 -0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 -0.00000 0.00000 1.92548 A13 2.21639 -0.00000 -0.00000 0.00000 -0.00000 2.21639 A14 2.14132 0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 -0.00000 -0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 -0.00000 0.00000 0.00000 1.87790 A17 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 -0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 D96 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00127 0.00000 -0.00000 0.00000 -0.00000 0.00127 D100 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14085 0.00000 -0.00000 0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.764855D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196447 5.350186 7.723160 2 9 0 -0.349439 7.412037 1.489273 3 9 0 2.971405 10.154755 4.811133 4 8 0 2.745315 5.923761 5.047993 5 1 0 1.798626 5.737167 4.995730 6 7 0 5.143335 6.097611 1.608028 7 7 0 4.904024 8.155719 2.515011 8 7 0 4.750550 7.200107 3.456645 9 7 0 1.891741 7.720057 8.748353 10 7 0 -0.117105 9.163171 15.934885 11 6 0 5.137807 7.444173 1.428356 12 6 0 4.891391 5.983095 2.897808 13 6 0 4.430258 7.545452 4.817261 14 6 0 2.935065 7.315246 5.140264 15 6 0 2.024677 8.095438 4.133446 16 6 0 1.202128 7.392417 3.247966 17 6 0 0.435215 8.101047 2.335398 18 6 0 0.406696 9.497950 2.326270 19 6 0 1.253122 10.175416 3.178922 20 6 0 2.059723 9.487341 4.041068 21 6 0 2.584429 7.837525 6.475201 22 6 0 2.216606 7.116234 7.597411 23 6 0 1.753636 5.498227 9.345098 24 6 0 1.639255 6.840775 9.727414 25 6 0 1.264652 7.316665 11.067937 26 6 0 1.062228 6.429262 12.132875 27 6 0 0.706614 6.900058 13.386415 28 6 0 0.548776 8.276651 13.592380 29 6 0 0.751093 9.173227 12.534590 30 6 0 1.105999 8.692033 11.285530 31 6 0 0.181528 8.766093 14.884556 32 1 0 5.317186 7.915506 0.471504 33 1 0 4.802890 5.067301 3.464002 34 1 0 1.185817 6.309771 3.205637 35 1 0 -0.324361 9.998857 1.692553 36 1 0 2.602154 8.914917 6.603878 37 1 0 1.589018 4.616059 9.948805 38 1 0 1.185068 5.360341 11.995470 39 1 0 0.551885 6.208744 14.207472 40 1 0 0.628601 10.238490 12.697443 41 1 0 1.264205 9.377134 10.460266 42 1 0 4.686270 8.593310 4.959627 43 1 0 5.020471 6.926672 5.497961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042309 0.000000 3 F 5.671361 5.439233 0.000000 4 O 2.790478 4.945397 4.243645 0.000000 5 H 2.783324 4.440114 4.574337 0.966317 0.000000 6 N 6.829175 5.649105 5.606923 4.196914 4.774257 7 N 6.505905 5.404079 3.606014 4.007201 4.652618 8 N 5.305544 5.470407 3.705393 2.860491 3.636321 9 N 2.600030 7.603421 4.753434 4.200945 4.245315 10 N 9.344720 14.553218 11.587061 11.713737 11.622075 11 C 7.256786 5.487677 4.846002 4.597547 5.175921 12 C 5.563032 5.611786 4.974928 3.038496 3.745258 13 C 4.272395 5.825702 2.989440 2.349926 3.198004 14 C 3.328419 4.911931 2.858751 1.407391 1.950055 15 C 4.522385 3.618717 2.365658 2.464122 2.521125 16 C 5.018640 2.345366 3.633778 2.788992 2.479989 17 C 6.300568 1.344003 4.096247 4.175561 3.811061 18 C 7.038010 2.371358 3.630932 5.064755 4.817362 19 C 6.694984 3.613776 2.370028 4.878179 4.826636 20 C 5.540086 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800698 2.878963 2.392759 2.686600 22 C 1.770634 6.631850 4.191143 2.863749 2.974100 23 C 1.687803 8.354614 6.612341 4.430532 4.356158 24 C 2.559170 8.494010 6.076750 4.895024 4.861293 25 C 3.990340 9.714174 7.079219 6.353917 6.296954 26 C 4.679364 10.781694 8.433988 7.299580 7.208336 27 C 6.057571 11.954889 9.447635 8.639372 8.540983 28 C 6.762157 12.167151 9.300898 9.130577 9.050607 29 C 6.313046 11.238861 8.095985 8.401493 8.350942 30 C 5.004747 9.986158 6.894716 7.018372 6.983734 31 C 8.186202 13.474012 10.544460 10.555085 10.467963 32 H 8.300988 5.779271 5.417500 5.614786 6.131399 33 H 5.001399 5.995317 5.572368 2.734258 3.438097 34 H 4.727599 2.553019 4.533193 2.444446 1.976827 35 H 8.020775 2.594916 4.540035 6.106414 5.794830 36 H 3.758284 6.093418 2.210764 3.374654 3.651012 37 H 2.421034 9.118048 7.680092 5.202410 5.082693 38 H 4.390401 10.814081 8.819983 7.142776 7.036676 39 H 6.744479 12.806751 10.474553 9.422760 9.307681 40 H 7.148226 11.600365 8.227370 9.033905 8.997068 41 H 4.957533 9.324386 5.952473 6.588792 6.587573 42 H 4.934995 6.228734 2.323989 3.301757 4.061692 43 H 3.925803 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036995 0.000000 10 N 15.566911 14.363834 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524446 12 C 1.319137 2.206125 1.346571 6.800281 14.323522 13 C 3.592200 2.428422 1.439835 4.682739 12.120111 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482754 3.303575 2.947891 4.632057 12.041646 16 C 4.460834 3.850180 3.559751 5.553124 12.877650 17 C 5.168097 4.472752 4.548737 6.587307 13.652077 18 C 5.874856 4.697145 5.042509 6.827109 13.622806 19 C 5.850637 4.224812 4.600173 6.120064 12.869217 20 C 5.188316 3.491721 3.579600 5.030909 12.095724 21 C 5.767553 4.600530 3.769623 2.379252 9.926794 22 C 6.743593 5.842392 4.855291 1.339705 8.896608 23 C 8.468269 7.977299 6.822885 2.304714 7.768963 24 C 8.874418 8.025369 7.009408 1.339942 6.856459 25 C 10.296609 9.332823 8.372384 2.436479 5.385724 26 C 11.293265 10.499684 9.459116 3.716077 4.829116 27 C 12.611853 11.721023 10.725846 4.856804 3.506407 28 C 13.018560 11.903400 11.024834 5.057465 2.591648 29 C 12.171318 10.893766 10.114245 4.212881 3.509397 30 C 10.802090 9.572598 8.763562 2.828319 4.830575 31 C 14.422431 13.254440 12.406668 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437893 33 H 2.149903 3.232512 2.133460 6.590620 14.018039 34 H 4.273092 4.208272 3.682801 5.762720 13.110044 35 H 6.717333 5.604427 6.058031 7.738757 14.268333 36 H 6.273224 4.753296 4.178666 2.555612 9.722329 37 H 9.186769 8.875796 7.669467 3.341786 7.708452 38 H 11.140485 10.560487 9.434454 4.075710 5.628158 39 H 13.410434 12.627172 11.584120 5.820760 3.487140 40 H 12.669050 11.238287 10.564779 4.851116 3.491907 41 H 10.206128 8.824241 8.120638 2.463808 5.650243 42 H 4.203646 2.493001 2.050390 4.788153 11.993891 43 H 3.979198 3.228329 2.077160 4.580771 11.845927 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769197 2.560646 1.565627 0.000000 16 C 4.336269 3.964778 3.592622 2.567064 1.398178 17 C 4.834106 4.965837 4.735895 3.838490 2.399875 18 C 5.235233 5.726548 5.119212 4.367540 2.801926 19 C 5.061121 5.558020 4.437911 3.854395 2.415102 20 C 4.524975 4.648132 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498231 1.475729 2.421499 22 C 6.833608 5.524921 3.579626 2.567754 3.604821 23 C 8.826897 7.186665 5.644178 4.730535 5.829261 24 C 9.026534 7.612852 5.691737 4.790218 5.745886 25 C 10.389374 9.037846 7.010303 6.158538 7.019351 26 C 11.499005 10.007399 8.130666 7.293086 8.227595 27 C 12.764275 11.329787 9.365494 8.552040 9.422509 28 C 13.027498 11.768288 9.623060 8.834984 9.575101 29 C 12.065709 10.962965 8.703050 7.930819 8.565213 30 C 10.722710 9.592780 7.362327 6.557844 7.235482 31 C 14.400746 13.176115 10.995094 10.229279 10.928556 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369255 4.163680 34 H 4.479265 3.732661 3.827615 2.795287 2.180165 35 H 6.035850 6.692014 6.195917 5.450901 3.885735 36 H 5.947996 5.250824 2.899897 2.193614 2.666095 37 H 9.653506 7.905126 6.556427 5.676224 6.790749 38 H 11.473029 9.843379 8.175125 7.340163 8.366428 39 H 13.633149 12.115722 10.247177 9.440241 10.354454 40 H 12.455258 11.502722 9.154360 8.424730 8.937770 41 H 10.015815 9.048026 6.724765 5.945215 6.499978 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784322 2.384011 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366509 0.000000 21 C 3.538916 4.671888 4.971233 4.254829 2.987008 22 C 4.474720 5.641985 6.060798 5.459848 4.277188 23 C 6.408365 7.592681 8.189993 7.755536 6.643753 24 C 6.517564 7.594728 7.959692 7.358782 6.286146 25 C 7.820588 8.806841 9.050460 8.391015 7.397355 26 C 8.938057 9.958844 10.296411 9.707903 8.707709 27 C 10.162486 11.119398 11.365114 10.734038 9.790836 28 C 10.402676 11.258925 11.333005 10.608559 9.745579 29 C 9.466579 10.260257 10.219289 9.422576 8.599483 30 C 8.142523 8.994670 9.022576 8.242522 7.350125 31 C 11.761753 12.569328 12.581608 11.838765 11.028556 32 H 4.991600 5.228974 5.482445 5.380885 5.081685 33 H 4.291658 5.436354 6.344415 6.226954 5.233997 34 H 1.083596 2.128236 3.397764 3.866323 3.399795 35 H 3.397499 2.142869 1.089472 2.174607 3.385414 36 H 3.942110 4.855712 4.843335 3.890896 2.681399 37 H 7.263546 8.452241 9.128734 8.766447 7.671526 38 H 8.980449 10.069297 10.546047 10.045949 9.003870 39 H 11.042403 12.022502 12.328946 11.741172 10.787888 40 H 9.885428 10.581967 10.399945 9.539195 8.805973 41 H 7.480658 8.266142 8.179964 7.324981 6.469243 42 H 4.063395 5.019997 5.105654 4.178573 2.922635 43 H 4.456360 5.692587 6.161008 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426252 0.000000 24 C 3.530404 2.223988 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025743 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470041 5.545691 4.968257 3.756249 2.421082 30 C 5.104430 4.161588 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863204 10.017689 11.360723 33 H 4.654355 5.288862 6.638594 7.237687 8.683236 34 H 3.870426 4.582640 6.218843 6.559050 7.926904 35 H 6.000511 7.045096 9.117850 8.853714 9.880128 36 H 1.085194 2.090698 4.461843 3.871138 4.926575 37 H 4.840931 3.489097 1.081565 2.236269 2.941249 38 H 6.210316 4.846664 2.714177 2.746280 2.166531 39 H 8.159177 6.876608 5.058826 4.653252 3.404733 40 H 6.950265 6.187129 5.913883 4.624604 3.405423 41 H 4.471481 3.770236 4.065596 2.666618 2.148207 42 H 2.699242 3.903703 6.116554 5.923467 7.116792 43 H 2.778300 3.507889 5.245296 5.415558 6.729257 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502047 13.750762 13.965155 12.959519 11.631004 33 H 9.539227 10.890030 11.444713 10.749477 9.379871 34 H 8.928893 10.209129 10.590509 9.768200 8.424145 35 H 11.120475 12.141329 12.055466 10.926483 9.786671 36 H 6.254571 7.324994 7.311833 6.218239 4.919961 37 H 2.887106 4.220480 5.268556 5.306240 4.316677 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322996 9.471828 9.578285 8.555816 7.269465 43 H 7.741912 8.990984 9.345487 8.531633 7.206632 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863401 4.163150 0.000000 34 H 11.976613 5.207886 3.833236 0.000000 35 H 13.259131 6.136641 7.331232 4.263732 0.000000 36 H 8.628511 6.780578 5.431962 4.510082 5.818980 37 H 6.600413 10.705364 7.251569 6.964305 10.039982 38 H 4.577451 12.506201 9.271486 8.840961 11.399312 39 H 2.671262 14.638919 11.610171 11.020546 13.105569 40 H 2.674189 13.298596 11.376392 10.287842 11.048672 41 H 4.595639 10.878345 8.946768 7.876834 8.932126 42 H 10.900769 4.582655 3.831870 4.532571 6.144571 43 H 10.719468 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611536 2.214942 0.000000 39 H 8.327161 4.663532 2.452276 0.000000 40 H 6.540511 6.331598 4.959713 4.304058 0.000000 41 H 4.107978 4.799472 4.300900 4.958593 2.480097 42 H 2.674048 7.092488 8.497858 10.406820 8.890730 43 H 3.320306 6.076497 7.705928 9.815256 9.060309 41 42 43 41 H 0.000000 42 H 6.525484 0.000000 43 H 6.688705 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169515 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4939700853 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000017 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1237 280. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1767. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2896 229. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000820 0.000000143 0.000000346 2 9 -0.000001214 -0.000001388 0.000000552 3 9 -0.000001168 0.000000066 -0.000000394 4 8 0.000000014 -0.000000012 0.000000062 5 1 0.000000151 -0.000000331 0.000000274 6 7 -0.000000768 0.000000316 -0.000000526 7 7 -0.000001163 0.000000331 -0.000000687 8 7 -0.000000683 0.000000374 -0.000000536 9 7 0.000000391 0.000000006 0.000000030 10 7 0.000001597 0.000000324 0.000000333 11 6 -0.000001205 0.000000228 -0.000000671 12 6 -0.000000434 0.000000368 -0.000000455 13 6 -0.000000464 0.000000452 -0.000000469 14 6 -0.000000370 0.000000045 -0.000000078 15 6 -0.000000712 -0.000000495 0.000000057 16 6 -0.000000737 -0.000000690 0.000000258 17 6 -0.000001220 -0.000001101 0.000000338 18 6 -0.000001741 -0.000001228 0.000000057 19 6 -0.000001578 -0.000000093 -0.000000053 20 6 -0.000001187 -0.000000607 -0.000000151 21 6 -0.000000216 0.000000030 -0.000000000 22 6 0.000000319 0.000000152 -0.000000007 23 6 0.000001203 0.000000145 0.000000222 24 6 0.000000887 0.000000257 0.000000117 25 6 0.000001025 0.000000198 0.000000241 26 6 0.000001539 0.000000251 0.000000356 27 6 0.000001678 0.000000299 0.000000421 28 6 0.000001323 0.000000249 0.000000292 29 6 0.000000817 0.000000208 0.000000143 30 6 0.000000679 0.000000156 0.000000104 31 6 0.000001470 0.000000300 0.000000323 32 1 -0.000001567 0.000000221 -0.000000752 33 1 -0.000000041 0.000000404 -0.000000319 34 1 -0.000000475 -0.000000689 0.000000364 35 1 -0.000001931 -0.000001285 0.000000268 36 1 -0.000000456 0.000000036 -0.000000263 37 1 0.000001582 0.000000209 0.000000433 38 1 0.000001821 0.000000296 0.000000478 39 1 0.000002080 0.000000339 0.000000514 40 1 0.000000533 0.000000185 0.000000054 41 1 0.000000272 0.000000116 0.000000024 42 1 -0.000000738 0.000000514 -0.000000698 43 1 -0.000000133 0.000000701 -0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000048 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 75 DE= 3.68D-11 DEPred=-8.76D-12 R=-4.20D+00 Trust test=-4.20D+00 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00287 0.00416 0.00468 0.00648 Eigenvalues --- 0.01173 0.01517 0.01546 0.01692 0.01799 Eigenvalues --- 0.01832 0.01845 0.01943 0.02047 0.02071 Eigenvalues --- 0.02075 0.02091 0.02138 0.02143 0.02179 Eigenvalues --- 0.02181 0.02197 0.02211 0.02216 0.02297 Eigenvalues --- 0.02365 0.02400 0.02469 0.02489 0.02526 Eigenvalues --- 0.02631 0.03467 0.04380 0.04739 0.05057 Eigenvalues --- 0.05530 0.06296 0.06560 0.07061 0.07282 Eigenvalues --- 0.07769 0.08368 0.09367 0.11799 0.12740 Eigenvalues --- 0.15225 0.15675 0.15843 0.15943 0.15955 Eigenvalues --- 0.15988 0.16004 0.16006 0.16026 0.16176 Eigenvalues --- 0.16244 0.16446 0.18868 0.20993 0.22026 Eigenvalues --- 0.22564 0.22923 0.23005 0.23625 0.23708 Eigenvalues --- 0.23860 0.24272 0.24682 0.24807 0.24952 Eigenvalues --- 0.25051 0.25224 0.25714 0.25894 0.26339 Eigenvalues --- 0.27461 0.29046 0.32249 0.33509 0.34279 Eigenvalues --- 0.34375 0.34827 0.34965 0.35240 0.35331 Eigenvalues --- 0.35369 0.35388 0.35448 0.35565 0.35767 Eigenvalues --- 0.35824 0.35980 0.36270 0.37026 0.40213 Eigenvalues --- 0.40625 0.40742 0.41413 0.41914 0.42487 Eigenvalues --- 0.43290 0.44254 0.44820 0.45611 0.45837 Eigenvalues --- 0.46407 0.46649 0.46779 0.47293 0.48991 Eigenvalues --- 0.49313 0.51376 0.51706 0.52392 0.52479 Eigenvalues --- 0.53645 0.54261 0.55204 0.56261 0.57016 Eigenvalues --- 0.60105 0.66880 1.26941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.62008894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.89358 0.10642 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18949 -0.00000 -0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 -0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 -0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 -0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 -0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 -0.00000 0.00000 0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 -0.00000 -0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 -0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 -0.00000 -0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 -0.00000 -0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 -0.00000 -0.00000 -0.00000 2.95860 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 -0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 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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=-1.210579D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196446 5.350187 7.723160 2 9 0 -0.349437 7.412037 1.489271 3 9 0 2.971403 10.154754 4.811135 4 8 0 2.745314 5.923761 5.047994 5 1 0 1.798625 5.737167 4.995729 6 7 0 5.143335 6.097610 1.608029 7 7 0 4.904025 8.155718 2.515012 8 7 0 4.750549 7.200107 3.456646 9 7 0 1.891740 7.720058 8.748353 10 7 0 -0.117103 9.163170 15.934886 11 6 0 5.137807 7.444172 1.428357 12 6 0 4.891390 5.983095 2.897808 13 6 0 4.430257 7.545452 4.817261 14 6 0 2.935064 7.315246 5.140264 15 6 0 2.024677 8.095438 4.133446 16 6 0 1.202128 7.392417 3.247965 17 6 0 0.435216 8.101047 2.335397 18 6 0 0.406697 9.497950 2.326269 19 6 0 1.253122 10.175417 3.178922 20 6 0 2.059722 9.487341 4.041068 21 6 0 2.584428 7.837525 6.475201 22 6 0 2.216605 7.116234 7.597411 23 6 0 1.753635 5.498228 9.345097 24 6 0 1.639255 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062230 6.429263 12.132875 27 6 0 0.706616 6.900057 13.386416 28 6 0 0.548777 8.276651 13.592381 29 6 0 0.751091 9.173226 12.534591 30 6 0 1.105998 8.692033 11.285530 31 6 0 0.181529 8.766092 14.884556 32 1 0 5.317188 7.915505 0.471505 33 1 0 4.802888 5.067301 3.464003 34 1 0 1.185818 6.309771 3.205636 35 1 0 -0.324359 9.998857 1.692551 36 1 0 2.602154 8.914917 6.603878 37 1 0 1.589016 4.616060 9.948804 38 1 0 1.185072 5.360341 11.995470 39 1 0 0.551890 6.208744 14.207472 40 1 0 0.628599 10.238489 12.697443 41 1 0 1.264202 9.377135 10.460266 42 1 0 4.686269 8.593309 4.959628 43 1 0 5.020470 6.926672 5.497962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042309 0.000000 3 F 5.671359 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829175 5.649102 5.606924 4.196914 4.774255 7 N 6.505905 5.404078 3.606016 4.007201 4.652618 8 N 5.305543 5.470406 3.705394 2.860492 3.636320 9 N 2.600030 7.603423 4.753431 4.200944 4.245317 10 N 9.344720 14.553221 11.587059 11.713736 11.622077 11 C 7.256785 5.487676 4.846004 4.597548 5.175920 12 C 5.563031 5.611784 4.974929 3.038496 3.745256 13 C 4.272394 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522384 3.618717 2.365658 2.464121 2.521125 16 C 5.018640 2.345366 3.633778 2.788992 2.479988 17 C 6.300568 1.344003 4.096247 4.175561 3.811060 18 C 7.038009 2.371358 3.630932 5.064755 4.817361 19 C 6.694984 3.613777 2.370029 4.878180 4.826637 20 C 5.540085 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800699 2.878961 2.392759 2.686601 22 C 1.770633 6.631851 4.191140 2.863748 2.974102 23 C 1.687803 8.354615 6.612338 4.430531 4.356159 24 C 2.559170 8.494011 6.076748 4.895023 4.861295 25 C 3.990339 9.714176 7.079217 6.353917 6.296956 26 C 4.679363 10.781696 8.433986 7.299579 7.208338 27 C 6.057570 11.954892 9.447632 8.639371 8.540985 28 C 6.762156 12.167153 9.300896 9.130576 9.050609 29 C 6.313046 11.238863 8.095984 8.401493 8.350944 30 C 5.004747 9.986159 6.894714 7.018372 6.983736 31 C 8.186201 13.474014 10.544458 10.555084 10.467965 32 H 8.300987 5.779270 5.417502 5.614786 6.131398 33 H 5.001398 5.995315 5.572368 2.734257 3.438095 34 H 4.727599 2.553019 4.533193 2.444446 1.976826 35 H 8.020775 2.594916 4.540035 6.106414 5.794829 36 H 3.758283 6.093418 2.210762 3.374654 3.651013 37 H 2.421034 9.118048 7.680090 5.202408 5.082694 38 H 4.390400 10.814084 8.819980 7.142775 7.036677 39 H 6.744478 12.806754 10.474550 9.422758 9.307682 40 H 7.148226 11.600367 8.227369 9.033905 8.997070 41 H 4.957534 9.324387 5.952471 6.588792 6.587575 42 H 4.934995 6.228733 2.323989 3.301758 4.061691 43 H 3.925803 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936729 6.036994 0.000000 10 N 15.566910 14.363833 13.537138 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800281 14.323522 13 C 3.592200 2.428422 1.439835 4.682739 12.120110 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482753 3.303575 2.947890 4.632057 12.041647 16 C 4.460832 3.850180 3.559750 5.553124 12.877651 17 C 5.168095 4.472751 4.548736 6.587308 13.652079 18 C 5.874855 4.697144 5.042508 6.827109 13.622808 19 C 5.850638 4.224813 4.600174 6.120064 12.869218 20 C 5.188316 3.491722 3.579601 5.030909 12.095725 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743593 5.842391 4.855290 1.339705 8.896607 23 C 8.468268 7.977298 6.822884 2.304714 7.768962 24 C 8.874417 8.025368 7.009407 1.339942 6.856458 25 C 10.296608 9.332822 8.372383 2.436479 5.385724 26 C 11.293264 10.499683 9.459115 3.716077 4.829116 27 C 12.611851 11.721022 10.725845 4.856804 3.506407 28 C 13.018559 11.903399 11.024834 5.057465 2.591648 29 C 12.171318 10.893766 10.114244 4.212882 3.509397 30 C 10.802090 9.572598 8.763562 2.828320 4.830575 31 C 14.422430 13.254439 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590619 14.018037 34 H 4.273091 4.208271 3.682800 5.762721 13.110045 35 H 6.717331 5.604426 6.058030 7.738758 14.268337 36 H 6.273223 4.753296 4.178666 2.555611 9.722329 37 H 9.186768 8.875795 7.669466 3.341785 7.708452 38 H 11.140483 10.560485 9.434452 4.075710 5.628158 39 H 13.410432 12.627170 11.584119 5.820760 3.487140 40 H 12.669050 11.238288 10.564780 4.851117 3.491907 41 H 10.206129 8.824242 8.120638 2.463809 5.650243 42 H 4.203646 2.493001 2.050390 4.788152 11.993891 43 H 3.979198 3.228329 2.077160 4.580770 11.845926 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769196 2.560646 1.565626 0.000000 16 C 4.336268 3.964777 3.592621 2.567064 1.398178 17 C 4.834105 4.965836 4.735894 3.838490 2.399875 18 C 5.235232 5.726547 5.119212 4.367540 2.801926 19 C 5.061122 5.558020 4.437912 3.854396 2.415104 20 C 4.524976 4.648132 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498230 1.475729 2.421499 22 C 6.833608 5.524920 3.579625 2.567754 3.604820 23 C 8.826897 7.186664 5.644177 4.730534 5.829260 24 C 9.026533 7.612851 5.691736 4.790217 5.745885 25 C 10.389374 9.037845 7.010302 6.158537 7.019351 26 C 11.499004 10.007397 8.130664 7.293085 8.227595 27 C 12.764274 11.329785 9.365492 8.552040 9.422509 28 C 13.027498 11.768287 9.623059 8.834984 9.575101 29 C 12.065709 10.962964 8.703050 7.930819 8.565213 30 C 10.722710 9.592779 7.362326 6.557844 7.235482 31 C 14.400746 13.176114 10.995094 10.229279 10.928556 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369255 4.163679 34 H 4.479264 3.732659 3.827615 2.795287 2.180165 35 H 6.035849 6.692012 6.195917 5.450901 3.885735 36 H 5.947996 5.250823 2.899896 2.193614 2.666095 37 H 9.653505 7.905125 6.556426 5.676223 6.790748 38 H 11.473027 9.843377 8.175122 7.340162 8.366428 39 H 13.633148 12.115720 10.247175 9.440240 10.354454 40 H 12.455259 11.502722 9.154361 8.424731 8.937771 41 H 10.015815 9.048026 6.724766 5.945216 6.499979 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671888 4.971234 4.254829 2.987007 22 C 4.474720 5.641985 6.060798 5.459848 4.277187 23 C 6.408365 7.592681 8.189992 7.755536 6.643752 24 C 6.517564 7.594728 7.959693 7.358782 6.286145 25 C 7.820589 8.806842 9.050461 8.391016 7.397354 26 C 8.938058 9.958845 10.296412 9.707904 8.707708 27 C 10.162487 11.119400 11.365115 10.734038 9.790835 28 C 10.402677 11.258926 11.333007 10.608560 9.745579 29 C 9.466580 10.260258 10.219290 9.422577 8.599483 30 C 8.142524 8.994671 9.022576 8.242522 7.350125 31 C 11.761755 12.569329 12.581609 11.838766 11.028556 32 H 4.991599 5.228974 5.482445 5.380886 5.081686 33 H 4.291655 5.436352 6.344414 6.226954 5.233996 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843336 3.890896 2.681398 37 H 7.263546 8.452240 9.128734 8.766447 7.671525 38 H 8.980450 10.069299 10.546048 10.045950 9.003869 39 H 11.042405 12.022504 12.328948 11.741173 10.787888 40 H 9.885429 10.581969 10.399947 9.539196 8.805973 41 H 7.480659 8.266143 8.179965 7.324981 6.469243 42 H 4.063394 5.019997 5.105653 4.178574 2.922635 43 H 4.456360 5.692586 6.161007 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730217 3.019366 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470041 5.545691 4.968257 3.756249 2.421082 30 C 5.104430 4.161588 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863203 10.017688 11.360722 33 H 4.654355 5.288861 6.638593 7.237686 8.683235 34 H 3.870426 4.582640 6.218843 6.559051 7.926905 35 H 6.000512 7.045096 9.117850 8.853715 9.880130 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210315 4.846663 2.714176 2.746280 2.166531 39 H 8.159176 6.876607 5.058825 4.653252 3.404733 40 H 6.950266 6.187129 5.913883 4.624603 3.405423 41 H 4.471481 3.770237 4.065596 2.666618 2.148207 42 H 2.699242 3.903702 6.116553 5.923466 7.116791 43 H 2.778300 3.507889 5.245295 5.415557 6.729256 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502046 13.750761 13.965155 12.959519 11.631004 33 H 9.539225 10.890028 11.444712 10.749476 9.379870 34 H 8.928895 10.209131 10.590510 9.768202 8.424146 35 H 11.120477 12.141332 12.055468 10.926486 9.786673 36 H 6.254571 7.324994 7.311834 6.218240 4.919962 37 H 2.887105 4.220480 5.268555 5.306239 4.316677 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322995 9.471826 9.578285 8.555816 7.269466 43 H 7.741909 8.990982 9.345486 8.531632 7.206632 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863400 4.163150 0.000000 34 H 11.976614 5.207885 3.833234 0.000000 35 H 13.259134 6.136640 7.331231 4.263732 0.000000 36 H 8.628511 6.780578 5.431961 4.510083 5.818981 37 H 6.600412 10.705363 7.251568 6.964305 10.039982 38 H 4.577451 12.506199 9.271483 8.840962 11.399314 39 H 2.671262 14.638917 11.610168 11.020548 13.105572 40 H 2.674189 13.298597 11.376392 10.287844 11.048675 41 H 4.595639 10.878346 8.946769 7.876835 8.932127 42 H 10.900768 4.582655 3.831870 4.532571 6.144571 43 H 10.719467 5.131384 2.764343 4.509976 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611535 2.214942 0.000000 39 H 8.327160 4.663532 2.452276 0.000000 40 H 6.540512 6.331598 4.959713 4.304058 0.000000 41 H 4.107979 4.799472 4.300900 4.958593 2.480097 42 H 2.674047 7.092487 8.497855 10.406818 8.890731 43 H 3.320305 6.076496 7.705925 9.815254 9.060309 41 42 43 41 H 0.000000 42 H 6.525485 0.000000 43 H 6.688706 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169517 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940624517 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000002 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2541 1448. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2143 389. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 1 cycles NFock= 1 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 0.000000846 0.000000129 0.000000336 2 9 -0.000001200 -0.000001351 0.000000615 3 9 -0.000001207 0.000000037 -0.000000499 4 8 0.000000105 -0.000000045 0.000000017 5 1 0.000000076 -0.000000321 0.000000305 6 7 -0.000000736 0.000000241 -0.000000565 7 7 -0.000001233 0.000000237 -0.000000616 8 7 -0.000000630 0.000000408 -0.000000591 9 7 0.000000358 0.000000060 0.000000025 10 7 0.000001595 0.000000331 0.000000272 11 6 -0.000001240 0.000000350 -0.000000680 12 6 -0.000000453 0.000000427 -0.000000323 13 6 -0.000000431 0.000000414 -0.000000592 14 6 -0.000000284 0.000000059 -0.000000033 15 6 -0.000000698 -0.000000465 0.000000049 16 6 -0.000000829 -0.000000707 0.000000209 17 6 -0.000001232 -0.000001003 0.000000295 18 6 -0.000001670 -0.000001184 0.000000160 19 6 -0.000001682 -0.000000368 -0.000000163 20 6 -0.000001114 -0.000000417 -0.000000106 21 6 -0.000000197 0.000000065 -0.000000129 22 6 0.000000291 0.000000073 0.000000096 23 6 0.000001197 0.000000198 0.000000279 24 6 0.000000870 0.000000110 0.000000152 25 6 0.000001043 0.000000181 0.000000211 26 6 0.000001496 0.000000252 0.000000387 27 6 0.000001649 0.000000261 0.000000373 28 6 0.000001330 0.000000240 0.000000261 29 6 0.000000855 0.000000214 0.000000124 30 6 0.000000717 0.000000179 0.000000125 31 6 0.000001442 0.000000329 0.000000455 32 1 -0.000001567 0.000000221 -0.000000786 33 1 -0.000000028 0.000000376 -0.000000329 34 1 -0.000000467 -0.000000719 0.000000367 35 1 -0.000001912 -0.000001287 0.000000309 36 1 -0.000000468 0.000000079 -0.000000255 37 1 0.000001587 0.000000220 0.000000433 38 1 0.000001796 0.000000293 0.000000471 39 1 0.000002048 0.000000340 0.000000517 40 1 0.000000554 0.000000199 0.000000065 41 1 0.000000304 0.000000123 0.000000019 42 1 -0.000000744 0.000000528 -0.000000680 43 1 -0.000000139 0.000000696 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000059 Search for a local minimum. Step number 76 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 76 DE= -4.82D-11 DEPred=-1.21D-12 R= 3.98D+01 Trust test= 3.98D+01 RLast= 7.86D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00063 0.00289 0.00452 0.00514 0.00649 Eigenvalues --- 0.01154 0.01503 0.01583 0.01675 0.01761 Eigenvalues --- 0.01808 0.01837 0.01980 0.02050 0.02073 Eigenvalues --- 0.02076 0.02112 0.02138 0.02143 0.02179 Eigenvalues --- 0.02182 0.02201 0.02211 0.02218 0.02274 Eigenvalues --- 0.02404 0.02434 0.02489 0.02493 0.02552 Eigenvalues --- 0.02602 0.03467 0.04381 0.04761 0.05059 Eigenvalues --- 0.05530 0.06294 0.06552 0.07165 0.07301 Eigenvalues --- 0.07790 0.08387 0.09342 0.11979 0.12681 Eigenvalues --- 0.15156 0.15709 0.15851 0.15942 0.15951 Eigenvalues --- 0.15991 0.16005 0.16006 0.16036 0.16173 Eigenvalues --- 0.16238 0.16460 0.18796 0.20906 0.22032 Eigenvalues --- 0.22558 0.22955 0.23003 0.23607 0.23710 Eigenvalues --- 0.23861 0.24286 0.24659 0.24779 0.24930 Eigenvalues --- 0.25046 0.25244 0.25712 0.25887 0.26382 Eigenvalues --- 0.27483 0.29055 0.32248 0.33545 0.34310 Eigenvalues --- 0.34355 0.34818 0.34967 0.35239 0.35329 Eigenvalues --- 0.35365 0.35390 0.35444 0.35570 0.35774 Eigenvalues --- 0.35822 0.35993 0.36228 0.36922 0.40257 Eigenvalues --- 0.40690 0.40908 0.41294 0.41981 0.42498 Eigenvalues --- 0.43352 0.44354 0.44792 0.45606 0.45771 Eigenvalues --- 0.46439 0.46648 0.46777 0.47263 0.49059 Eigenvalues --- 0.49225 0.51223 0.51642 0.52380 0.52401 Eigenvalues --- 0.53689 0.54358 0.55177 0.56348 0.57065 Eigenvalues --- 0.60087 0.66823 1.27008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-8.29379582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.05907 0.94093 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 0.00000 3.18948 R3 2.53980 -0.00000 -0.00000 0.00000 -0.00000 2.53980 R4 2.58389 0.00000 -0.00000 0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 -0.00000 0.00000 -0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 0.00000 2.55178 R10 2.49399 -0.00000 -0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 0.00000 2.54465 R12 2.72089 -0.00000 -0.00000 0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92324 0.00000 -0.00000 0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95860 0.00000 0.00000 -0.00000 0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 -0.00000 0.00000 0.00000 2.63693 R25 2.62059 0.00000 -0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 -0.00000 0.00000 2.04770 R27 2.64037 0.00000 -0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 -0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 -0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 -0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 -0.00000 0.00000 3.13886 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00127 0.00000 -0.00000 0.00000 -0.00000 0.00127 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 -0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 -0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.188555D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196447 5.350187 7.723160 2 9 0 -0.349439 7.412037 1.489274 3 9 0 2.971405 10.154754 4.811134 4 8 0 2.745316 5.923761 5.047994 5 1 0 1.798627 5.737167 4.995729 6 7 0 5.143334 6.097611 1.608027 7 7 0 4.904024 8.155718 2.515010 8 7 0 4.750550 7.200107 3.456645 9 7 0 1.891742 7.720058 8.748353 10 7 0 -0.117106 9.163171 15.934884 11 6 0 5.137806 7.444172 1.428355 12 6 0 4.891391 5.983095 2.897808 13 6 0 4.430259 7.545452 4.817260 14 6 0 2.935065 7.315246 5.140264 15 6 0 2.024677 8.095438 4.133447 16 6 0 1.202128 7.392417 3.247967 17 6 0 0.435214 8.101047 2.335400 18 6 0 0.406696 9.497950 2.326272 19 6 0 1.253122 10.175417 3.178923 20 6 0 2.059723 9.487341 4.041069 21 6 0 2.584431 7.837525 6.475201 22 6 0 2.216607 7.116234 7.597411 23 6 0 1.753636 5.498228 9.345097 24 6 0 1.639256 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062228 6.429263 12.132875 27 6 0 0.706613 6.900058 13.386415 28 6 0 0.548776 8.276651 13.592380 29 6 0 0.751092 9.173227 12.534590 30 6 0 1.105999 8.692033 11.285530 31 6 0 0.181526 8.766092 14.884555 32 1 0 5.317185 7.915505 0.471503 33 1 0 4.802890 5.067301 3.464002 34 1 0 1.185817 6.309771 3.205638 35 1 0 -0.324361 9.998856 1.692554 36 1 0 2.602156 8.914917 6.603878 37 1 0 1.589017 4.616060 9.948804 38 1 0 1.185069 5.360341 11.995469 39 1 0 0.551885 6.208744 14.207471 40 1 0 0.628601 10.238490 12.697443 41 1 0 1.264205 9.377135 10.460266 42 1 0 4.686270 8.593310 4.959627 43 1 0 5.020472 6.926672 5.497961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042308 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829175 5.649104 5.606923 4.196914 4.774254 7 N 6.505905 5.404079 3.606015 4.007201 4.652617 8 N 5.305544 5.470407 3.705393 2.860492 3.636319 9 N 2.600030 7.603420 4.753432 4.200944 4.245317 10 N 9.344720 14.553216 11.587060 11.713736 11.622076 11 C 7.256785 5.487677 4.846003 4.597547 5.175919 12 C 5.563032 5.611786 4.974928 3.038496 3.745256 13 C 4.272395 5.825702 2.989439 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521124 16 C 5.018639 2.345366 3.633778 2.788992 2.479987 17 C 6.300567 1.344003 4.096247 4.175561 3.811059 18 C 7.038008 2.371358 3.630932 5.064755 4.817361 19 C 6.694983 3.613777 2.370029 4.878180 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800698 2.878962 2.392759 2.686602 22 C 1.770633 6.631849 4.191141 2.863748 2.974102 23 C 1.687803 8.354612 6.612338 4.430531 4.356159 24 C 2.559170 8.494008 6.076748 4.895023 4.861295 25 C 3.990339 9.714173 7.079217 6.353916 6.296955 26 C 4.679363 10.781692 8.433986 7.299579 7.208338 27 C 6.057570 11.954887 9.447633 8.639371 8.540985 28 C 6.762156 12.167149 9.300897 9.130576 9.050609 29 C 6.313046 11.238859 8.095984 8.401493 8.350944 30 C 5.004747 9.986156 6.894715 7.018372 6.983736 31 C 8.186201 13.474010 10.544459 10.555084 10.467965 32 H 8.300987 5.779271 5.417501 5.614786 6.131397 33 H 5.001399 5.995317 5.572368 2.734257 3.438095 34 H 4.727598 2.553019 4.533193 2.444446 1.976825 35 H 8.020774 2.594916 4.540035 6.106414 5.794828 36 H 3.758283 6.093418 2.210763 3.374654 3.651014 37 H 2.421034 9.118045 7.680090 5.202408 5.082694 38 H 4.390400 10.814079 8.819981 7.142775 7.036677 39 H 6.744478 12.806749 10.474551 9.422758 9.307682 40 H 7.148226 11.600364 8.227369 9.033905 8.997070 41 H 4.957534 9.324385 5.952471 6.588792 6.587575 42 H 4.934996 6.228734 2.323989 3.301758 4.061691 43 H 3.925804 6.718712 3.884703 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936729 6.036995 0.000000 10 N 15.566911 14.363834 13.537140 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800281 14.323523 13 C 3.592200 2.428422 1.439835 4.682739 12.120111 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482753 3.303575 2.947891 4.632056 12.041645 16 C 4.460833 3.850180 3.559751 5.553123 12.877648 17 C 5.168097 4.472752 4.548737 6.587306 13.652075 18 C 5.874856 4.697145 5.042509 6.827107 13.622804 19 C 5.850639 4.224813 4.600174 6.120063 12.869215 20 C 5.188316 3.491722 3.579600 5.030908 12.095723 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743593 5.842391 4.855290 1.339705 8.896607 23 C 8.468268 7.977298 6.822885 2.304714 7.768962 24 C 8.874417 8.025369 7.009408 1.339942 6.856458 25 C 10.296608 9.332823 8.372384 2.436479 5.385724 26 C 11.293265 10.499684 9.459116 3.716077 4.829116 27 C 12.611852 11.721023 10.725846 4.856804 3.506407 28 C 13.018560 11.903400 11.024834 5.057465 2.591648 29 C 12.171318 10.893766 10.114245 4.212882 3.509397 30 C 10.802090 9.572598 8.763563 2.828320 4.830575 31 C 14.422431 13.254440 12.406668 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590620 14.018039 34 H 4.273092 4.208272 3.682801 5.762720 13.110043 35 H 6.717332 5.604427 6.058030 7.738755 14.268332 36 H 6.273223 4.753296 4.178666 2.555611 9.722329 37 H 9.186769 8.875795 7.669466 3.341785 7.708452 38 H 11.140484 10.560486 9.434453 4.075710 5.628158 39 H 13.410434 12.627171 11.584120 5.820760 3.487140 40 H 12.669050 11.238288 10.564780 4.851116 3.491907 41 H 10.206129 8.824241 8.120638 2.463809 5.650243 42 H 4.203646 2.493001 2.050390 4.788153 11.993892 43 H 3.979198 3.228329 2.077160 4.580772 11.845928 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769197 2.560646 1.565626 0.000000 16 C 4.336269 3.964778 3.592622 2.567064 1.398178 17 C 4.834106 4.965837 4.735895 3.838490 2.399875 18 C 5.235233 5.726548 5.119212 4.367540 2.801926 19 C 5.061122 5.558021 4.437912 3.854396 2.415104 20 C 4.524976 4.648132 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498230 1.475729 2.421499 22 C 6.833608 5.524921 3.579626 2.567754 3.604820 23 C 8.826897 7.186665 5.644178 4.730534 5.829259 24 C 9.026533 7.612852 5.691737 4.790217 5.745884 25 C 10.389374 9.037845 7.010303 6.158537 7.019349 26 C 11.499005 10.007398 8.130666 7.293085 8.227593 27 C 12.764275 11.329787 9.365494 8.552040 9.422507 28 C 13.027498 11.768287 9.623060 8.834984 9.575100 29 C 12.065709 10.962965 8.703051 7.930819 8.565212 30 C 10.722710 9.592780 7.362327 6.557844 7.235481 31 C 14.400746 13.176115 10.995095 10.229279 10.928555 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369255 4.163680 34 H 4.479265 3.732661 3.827615 2.795287 2.180166 35 H 6.035849 6.692014 6.195917 5.450901 3.885735 36 H 5.947996 5.250823 2.899896 2.193614 2.666095 37 H 9.653505 7.905126 6.556427 5.676223 6.790748 38 H 11.473028 9.843378 8.175124 7.340162 8.366427 39 H 13.633149 12.115722 10.247176 9.440240 10.354453 40 H 12.455259 11.502722 9.154361 8.424730 8.937770 41 H 10.015815 9.048026 6.724766 5.945215 6.499978 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671887 4.971233 4.254829 2.987007 22 C 4.474719 5.641984 6.060797 5.459847 4.277187 23 C 6.408363 7.592678 8.189990 7.755534 6.643751 24 C 6.517562 7.594726 7.959690 7.358780 6.286144 25 C 7.820587 8.806839 9.050458 8.391014 7.397353 26 C 8.938055 9.958842 10.296408 9.707902 8.707707 27 C 10.162484 11.119396 11.365112 10.734036 9.790834 28 C 10.402674 11.258923 11.333003 10.608558 9.745577 29 C 9.466578 10.260255 10.219287 9.422575 8.599482 30 C 8.142522 8.994668 9.022574 8.242520 7.350124 31 C 11.761752 12.569326 12.581606 11.838764 11.028555 32 H 4.991600 5.228974 5.482445 5.380886 5.081685 33 H 4.291657 5.436354 6.344415 6.226955 5.233997 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843335 3.890896 2.681398 37 H 7.263544 8.452238 9.128732 8.766445 7.671524 38 H 8.980447 10.069295 10.546045 10.045948 9.003868 39 H 11.042401 12.022500 12.328943 11.741170 10.787887 40 H 9.885427 10.581966 10.399944 9.539194 8.805972 41 H 7.480657 8.266141 8.179963 7.324980 6.469242 42 H 4.063395 5.019997 5.105653 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730217 3.019366 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470041 5.545691 4.968257 3.756249 2.421082 30 C 5.104430 4.161588 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863204 10.017688 11.360723 33 H 4.654355 5.288862 6.638594 7.237687 8.683236 34 H 3.870426 4.582639 6.218841 6.559049 7.926903 35 H 6.000511 7.045095 9.117848 8.853712 9.880126 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941249 38 H 6.210315 4.846664 2.714176 2.746280 2.166531 39 H 8.159176 6.876607 5.058825 4.653252 3.404733 40 H 6.950266 6.187129 5.913883 4.624603 3.405423 41 H 4.471481 3.770236 4.065596 2.666618 2.148207 42 H 2.699242 3.903703 6.116554 5.923467 7.116792 43 H 2.778300 3.507889 5.245296 5.415558 6.729257 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502046 13.750762 13.965155 12.959519 11.631004 33 H 9.539226 10.890030 11.444713 10.749477 9.379871 34 H 8.928892 10.209128 10.590508 9.768199 8.424144 35 H 11.120473 12.141328 12.055464 10.926482 9.786670 36 H 6.254571 7.324994 7.311833 6.218240 4.919962 37 H 2.887105 4.220480 5.268555 5.306240 4.316677 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322996 9.471828 9.578286 8.555817 7.269466 43 H 7.741912 8.990984 9.345488 8.531633 7.206633 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863401 4.163150 0.000000 34 H 11.976612 5.207886 3.833236 0.000000 35 H 13.259130 6.136641 7.331232 4.263732 0.000000 36 H 8.628511 6.780578 5.431961 4.510083 5.818980 37 H 6.600412 10.705364 7.251569 6.964304 10.039979 38 H 4.577451 12.506200 9.271485 8.840959 11.399310 39 H 2.671262 14.638918 11.610170 11.020545 13.105567 40 H 2.674189 13.298597 11.376392 10.287842 11.048671 41 H 4.595639 10.878345 8.946769 7.876833 8.932125 42 H 10.900769 4.582655 3.831870 4.532571 6.144571 43 H 10.719469 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611535 2.214942 0.000000 39 H 8.327160 4.663532 2.452276 0.000000 40 H 6.540511 6.331598 4.959713 4.304058 0.000000 41 H 4.107978 4.799472 4.300900 4.958593 2.480097 42 H 2.674047 7.092488 8.497857 10.406821 8.890731 43 H 3.320305 6.076497 7.705928 9.815256 9.060310 41 42 43 41 H 0.000000 42 H 6.525485 0.000000 43 H 6.688706 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940939109 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3066. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3283 3190. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3066. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2495 1709. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000842 0.000000105 0.000000260 2 9 -0.000001172 -0.000001340 0.000000596 3 9 -0.000001264 -0.000000000 -0.000000485 4 8 0.000000100 -0.000000047 0.000000049 5 1 0.000000089 -0.000000319 0.000000290 6 7 -0.000000757 0.000000283 -0.000000530 7 7 -0.000001182 0.000000281 -0.000000665 8 7 -0.000000658 0.000000383 -0.000000558 9 7 0.000000392 0.000000112 0.000000028 10 7 0.000001601 0.000000322 0.000000332 11 6 -0.000001205 0.000000307 -0.000000678 12 6 -0.000000465 0.000000390 -0.000000395 13 6 -0.000000461 0.000000422 -0.000000553 14 6 -0.000000321 0.000000084 -0.000000107 15 6 -0.000000772 -0.000000383 -0.000000018 16 6 -0.000000791 -0.000000671 0.000000233 17 6 -0.000001201 -0.000000994 0.000000334 18 6 -0.000001613 -0.000001094 0.000000187 19 6 -0.000001654 -0.000000620 -0.000000103 20 6 -0.000001173 -0.000000368 -0.000000166 21 6 -0.000000172 0.000000062 -0.000000170 22 6 0.000000285 0.000000095 0.000000060 23 6 0.000001178 0.000000140 0.000000302 24 6 0.000000858 0.000000156 0.000000224 25 6 0.000001031 0.000000199 0.000000228 26 6 0.000001531 0.000000250 0.000000397 27 6 0.000001680 0.000000310 0.000000412 28 6 0.000001325 0.000000257 0.000000290 29 6 0.000000811 0.000000196 0.000000160 30 6 0.000000671 0.000000179 0.000000117 31 6 0.000001463 0.000000308 0.000000334 32 1 -0.000001561 0.000000219 -0.000000767 33 1 -0.000000040 0.000000388 -0.000000322 34 1 -0.000000467 -0.000000705 0.000000364 35 1 -0.000001891 -0.000001313 0.000000310 36 1 -0.000000462 0.000000098 -0.000000247 37 1 0.000001574 0.000000164 0.000000469 38 1 0.000001822 0.000000270 0.000000468 39 1 0.000002075 0.000000335 0.000000520 40 1 0.000000537 0.000000190 0.000000056 41 1 0.000000283 0.000000131 -0.000000000 42 1 -0.000000740 0.000000530 -0.000000684 43 1 -0.000000126 0.000000688 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000723 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 0.000000011 Search for a local minimum. Step number 77 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 77 DE= 2.05D-11 DEPred=-2.19D-12 R=-9.35D+00 Trust test=-9.35D+00 RLast= 4.35D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00298 0.00403 0.00474 0.00643 Eigenvalues --- 0.01158 0.01508 0.01530 0.01689 0.01797 Eigenvalues --- 0.01801 0.01836 0.01983 0.02054 0.02071 Eigenvalues --- 0.02077 0.02088 0.02138 0.02144 0.02179 Eigenvalues --- 0.02181 0.02196 0.02211 0.02218 0.02283 Eigenvalues --- 0.02339 0.02403 0.02470 0.02489 0.02526 Eigenvalues --- 0.02632 0.03462 0.04363 0.04743 0.05051 Eigenvalues --- 0.05528 0.06322 0.06576 0.07157 0.07270 Eigenvalues --- 0.07757 0.08368 0.09378 0.11751 0.12737 Eigenvalues --- 0.15125 0.15724 0.15865 0.15951 0.15958 Eigenvalues --- 0.15989 0.16005 0.16006 0.16031 0.16168 Eigenvalues --- 0.16248 0.16489 0.18919 0.21057 0.22026 Eigenvalues --- 0.22568 0.22909 0.23004 0.23639 0.23705 Eigenvalues --- 0.23857 0.24294 0.24696 0.24822 0.24944 Eigenvalues --- 0.25049 0.25230 0.25694 0.25893 0.26336 Eigenvalues --- 0.27520 0.29072 0.32206 0.33518 0.34204 Eigenvalues --- 0.34352 0.34838 0.34966 0.35236 0.35329 Eigenvalues --- 0.35368 0.35388 0.35448 0.35567 0.35762 Eigenvalues --- 0.35835 0.35984 0.36290 0.37037 0.40234 Eigenvalues --- 0.40573 0.40887 0.41325 0.41955 0.42492 Eigenvalues --- 0.43305 0.44244 0.44889 0.45607 0.45820 Eigenvalues --- 0.46409 0.46664 0.46792 0.47381 0.49012 Eigenvalues --- 0.49290 0.51266 0.51703 0.52381 0.52518 Eigenvalues --- 0.53646 0.54161 0.55092 0.56283 0.56982 Eigenvalues --- 0.60070 0.66800 1.26960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-9.14660643D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98662 0.01338 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 -0.00000 -0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 -0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 -0.00000 -0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 -0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 0.00000 -0.00000 -0.00000 -0.00000 2.95860 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 -0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 -0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 -0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 -0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 -0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 -0.00000 0.00000 0.00000 2.60646 R29 2.05880 -0.00000 -0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 0.00000 -0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 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0.00000 0.00000 1.78519 A5 1.91591 0.00000 -0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 -0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 -0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 0.00000 -0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 -0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 0.00000 -0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 -0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 -0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 -0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 -0.00000 -0.00000 -0.00000 -0.00000 1.95210 A23 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0.07757 D59 3.14013 -0.00000 -0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 0.00000 0.00000 -0.06255 D61 0.06313 -0.00000 -0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 -0.00000 0.00000 0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 -0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 0.00000 -0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 0.00000 -0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 -0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 -0.00000 -0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 -0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 -0.00000 -0.00000 -0.00000 -0.00000 -3.11445 D73 -3.06971 0.00000 -0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 -0.00000 -0.00000 -0.00000 -0.00000 0.01430 D75 0.00586 0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 0.00000 0.00000 0.00000 0.00000 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-0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00127 -0.00000 0.00000 -0.00000 -0.00000 0.00127 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.276212D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196445 5.350187 7.723160 2 9 0 -0.349435 7.412036 1.489268 3 9 0 2.971401 10.154755 4.811135 4 8 0 2.745314 5.923761 5.047994 5 1 0 1.798625 5.737167 4.995728 6 7 0 5.143336 6.097611 1.608030 7 7 0 4.904025 8.155719 2.515012 8 7 0 4.750549 7.200107 3.456647 9 7 0 1.891739 7.720058 8.748353 10 7 0 -0.117101 9.163170 15.934886 11 6 0 5.137808 7.444173 1.428358 12 6 0 4.891391 5.983095 2.897809 13 6 0 4.430256 7.545453 4.817262 14 6 0 2.935063 7.315247 5.140264 15 6 0 2.024676 8.095438 4.133445 16 6 0 1.202129 7.392417 3.247963 17 6 0 0.435217 8.101047 2.335395 18 6 0 0.406697 9.497949 2.326267 19 6 0 1.253121 10.175417 3.178921 20 6 0 2.059721 9.487341 4.041068 21 6 0 2.584427 7.837525 6.475201 22 6 0 2.216603 7.116234 7.597411 23 6 0 1.753635 5.498227 9.345097 24 6 0 1.639254 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062228 6.429262 12.132875 27 6 0 0.706615 6.900057 13.386416 28 6 0 0.548778 8.276651 13.592381 29 6 0 0.751094 9.173226 12.534592 30 6 0 1.106000 8.692033 11.285531 31 6 0 0.181531 8.766092 14.884557 32 1 0 5.317189 7.915506 0.471506 33 1 0 4.802888 5.067302 3.464004 34 1 0 1.185819 6.309771 3.205634 35 1 0 -0.324358 9.998856 1.692548 36 1 0 2.602152 8.914917 6.603878 37 1 0 1.589017 4.616059 9.948805 38 1 0 1.185069 5.360341 11.995470 39 1 0 0.551888 6.208744 14.207472 40 1 0 0.628603 10.238489 12.697444 41 1 0 1.264205 9.377135 10.460267 42 1 0 4.686268 8.593310 4.959629 43 1 0 5.020469 6.926673 5.497963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042311 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783326 4.440113 4.574337 0.966317 0.000000 6 N 6.829175 5.649101 5.606924 4.196914 4.774255 7 N 6.505905 5.404077 3.606017 4.007201 4.652618 8 N 5.305543 5.470405 3.705394 2.860492 3.636320 9 N 2.600030 7.603424 4.753431 4.200944 4.245318 10 N 9.344720 14.553225 11.587058 11.713737 11.622078 11 C 7.256785 5.487675 4.846004 4.597548 5.175919 12 C 5.563031 5.611783 4.974929 3.038496 3.745256 13 C 4.272394 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522384 3.618717 2.365658 2.464121 2.521125 16 C 5.018641 2.345366 3.633778 2.788992 2.479988 17 C 6.300569 1.344003 4.096247 4.175561 3.811060 18 C 7.038010 2.371358 3.630932 5.064755 4.817361 19 C 6.694984 3.613777 2.370029 4.878180 4.826637 20 C 5.540085 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800699 2.878961 2.392759 2.686601 22 C 1.770633 6.631852 4.191140 2.863748 2.974102 23 C 1.687803 8.354617 6.612338 4.430531 4.356160 24 C 2.559170 8.494013 6.076748 4.895023 4.861296 25 C 3.990339 9.714179 7.079217 6.353917 6.296957 26 C 4.679363 10.781698 8.433986 7.299579 7.208339 27 C 6.057570 11.954894 9.447632 8.639371 8.540986 28 C 6.762156 12.167157 9.300896 9.130576 9.050610 29 C 6.313046 11.238867 8.095983 8.401493 8.350945 30 C 5.004747 9.986163 6.894714 7.018372 6.983737 31 C 8.186202 13.474018 10.544458 10.555084 10.467966 32 H 8.300987 5.779269 5.417503 5.614787 6.131398 33 H 5.001398 5.995314 5.572368 2.734257 3.438095 34 H 4.727601 2.553019 4.533193 2.444446 1.976826 35 H 8.020776 2.594916 4.540035 6.106414 5.794829 36 H 3.758283 6.093419 2.210762 3.374653 3.651013 37 H 2.421034 9.118050 7.680090 5.202409 5.082695 38 H 4.390400 10.814085 8.819980 7.142775 7.036678 39 H 6.744479 12.806756 10.474550 9.422758 9.307683 40 H 7.148226 11.600371 8.227368 9.033905 8.997071 41 H 4.957534 9.324391 5.952471 6.588792 6.587576 42 H 4.934995 6.228733 2.323990 3.301758 4.061691 43 H 3.925802 6.718711 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936729 6.036994 0.000000 10 N 15.566909 14.363832 13.537138 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524445 12 C 1.319137 2.206125 1.346571 6.800280 14.323521 13 C 3.592200 2.428422 1.439835 4.682738 12.120109 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482753 3.303575 2.947890 4.632058 12.041648 16 C 4.460831 3.850179 3.559750 5.553126 12.877654 17 C 5.168095 4.472751 4.548735 6.587310 13.652082 18 C 5.874854 4.697144 5.042508 6.827111 13.622810 19 C 5.850638 4.224814 4.600174 6.120065 12.869219 20 C 5.188316 3.491722 3.579601 5.030909 12.095725 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743593 5.842391 4.855290 1.339705 8.896608 23 C 8.468267 7.977298 6.822883 2.304714 7.768963 24 C 8.874417 8.025368 7.009407 1.339942 6.856458 25 C 10.296607 9.332822 8.372383 2.436479 5.385724 26 C 11.293264 10.499683 9.459115 3.716077 4.829116 27 C 12.611851 11.721022 10.725845 4.856804 3.506407 28 C 13.018558 11.903399 11.024833 5.057465 2.591648 29 C 12.171317 10.893765 10.114243 4.212882 3.509397 30 C 10.802089 9.572597 8.763561 2.828320 4.830575 31 C 14.422430 13.254438 12.406666 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437892 33 H 2.149903 3.232512 2.133460 6.590619 14.018037 34 H 4.273089 4.208270 3.682799 5.762723 13.110048 35 H 6.717331 5.604426 6.058030 7.738759 14.268340 36 H 6.273224 4.753296 4.178666 2.555611 9.722329 37 H 9.186768 8.875795 7.669465 3.341785 7.708452 38 H 11.140483 10.560485 9.434452 4.075710 5.628158 39 H 13.410432 12.627170 11.584118 5.820760 3.487140 40 H 12.669049 11.238287 10.564778 4.851116 3.491907 41 H 10.206128 8.824241 8.120637 2.463809 5.650243 42 H 4.203646 2.493001 2.050390 4.788152 11.993889 43 H 3.979198 3.228329 2.077160 4.580770 11.845924 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769196 2.560646 1.565626 0.000000 16 C 4.336267 3.964776 3.592621 2.567064 1.398178 17 C 4.834105 4.965835 4.735894 3.838490 2.399875 18 C 5.235232 5.726547 5.119212 4.367540 2.801926 19 C 5.061122 5.558020 4.437912 3.854396 2.415104 20 C 4.524976 4.648132 3.161146 2.586977 1.395405 21 C 5.669666 4.643137 2.498230 1.475729 2.421499 22 C 6.833608 5.524920 3.579625 2.567754 3.604821 23 C 8.826896 7.186663 5.644177 4.730534 5.829261 24 C 9.026533 7.612851 5.691735 4.790217 5.745886 25 C 10.389373 9.037844 7.010302 6.158537 7.019351 26 C 11.499004 10.007397 8.130664 7.293085 8.227595 27 C 12.764274 11.329785 9.365492 8.552040 9.422509 28 C 13.027497 11.768286 9.623058 8.834984 9.575102 29 C 12.065708 10.962963 8.703049 7.930819 8.565214 30 C 10.722709 9.592778 7.362325 6.557844 7.235483 31 C 14.400745 13.176114 10.995093 10.229279 10.928557 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369255 4.163679 34 H 4.479263 3.732658 3.827614 2.795287 2.180165 35 H 6.035848 6.692012 6.195917 5.450901 3.885736 36 H 5.947996 5.250823 2.899896 2.193614 2.666095 37 H 9.653505 7.905124 6.556426 5.676224 6.790749 38 H 11.473028 9.843377 8.175122 7.340162 8.366429 39 H 13.633148 12.115720 10.247174 9.440240 10.354455 40 H 12.455258 11.502721 9.154359 8.424730 8.937772 41 H 10.015814 9.048025 6.724764 5.945215 6.499980 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538917 4.671888 4.971234 4.254830 2.987007 22 C 4.474721 5.641986 6.060799 5.459849 4.277188 23 C 6.408366 7.592682 8.189994 7.755537 6.643753 24 C 6.517566 7.594730 7.959694 7.358783 6.286146 25 C 7.820591 8.806844 9.050463 8.391017 7.397355 26 C 8.938059 9.958847 10.296413 9.707905 8.707709 27 C 10.162489 11.119402 11.365117 10.734039 9.790836 28 C 10.402679 11.258929 11.333009 10.608561 9.745579 29 C 9.466582 10.260261 10.219293 9.422579 8.599484 30 C 8.142527 8.994673 9.022579 8.242524 7.350126 31 C 11.761757 12.569332 12.581612 11.838768 11.028557 32 H 4.991599 5.228973 5.482444 5.380887 5.081686 33 H 4.291655 5.436352 6.344413 6.226954 5.233996 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843336 3.890896 2.681399 37 H 7.263547 8.452242 9.128735 8.766448 7.671525 38 H 8.980451 10.069300 10.546049 10.045951 9.003869 39 H 11.042406 12.022505 12.328949 11.741174 10.787889 40 H 9.885432 10.581972 10.399950 9.539197 8.805974 41 H 7.480661 8.266146 8.179968 7.324983 6.469244 42 H 4.063394 5.019996 5.105653 4.178574 2.922635 43 H 4.456360 5.692586 6.161007 5.488643 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730217 3.019367 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470040 5.545691 4.968257 3.756249 2.421082 30 C 5.104430 4.161588 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863203 10.017688 11.360722 33 H 4.654355 5.288861 6.638592 7.237685 8.683234 34 H 3.870427 4.582642 6.218845 6.559053 7.926907 35 H 6.000512 7.045097 9.117852 8.853717 9.880132 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941249 38 H 6.210315 4.846664 2.714177 2.746280 2.166531 39 H 8.159177 6.876607 5.058826 4.653252 3.404733 40 H 6.950266 6.187129 5.913883 4.624603 3.405423 41 H 4.471481 3.770236 4.065596 2.666618 2.148207 42 H 2.699242 3.903702 6.116552 5.923465 7.116790 43 H 2.778300 3.507888 5.245294 5.415556 6.729255 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502046 13.750761 13.965154 12.959518 11.631003 33 H 9.539225 10.890028 11.444711 10.749475 9.379869 34 H 8.928896 10.209133 10.590513 9.768204 8.424148 35 H 11.120479 12.141334 12.055471 10.926489 9.786676 36 H 6.254571 7.324994 7.311833 6.218239 4.919961 37 H 2.887105 4.220480 5.268556 5.306240 4.316677 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322994 9.471826 9.578284 8.555814 7.269464 43 H 7.741909 8.990981 9.345484 8.531630 7.206630 31 32 33 34 35 31 C 0.000000 32 H 15.324311 0.000000 33 H 12.863399 4.163150 0.000000 34 H 11.976617 5.207885 3.833233 0.000000 35 H 13.259137 6.136640 7.331230 4.263732 0.000000 36 H 8.628511 6.780578 5.431961 4.510083 5.818981 37 H 6.600412 10.705363 7.251567 6.964307 10.039984 38 H 4.577451 12.506200 9.271483 8.840963 11.399315 39 H 2.671262 14.638917 11.610168 11.020550 13.105574 40 H 2.674189 13.298596 11.376391 10.287846 11.048679 41 H 4.595639 10.878345 8.946767 7.876838 8.932131 42 H 10.900767 4.582655 3.831870 4.532570 6.144571 43 H 10.719465 5.131384 2.764343 4.509976 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611535 2.214942 0.000000 39 H 8.327160 4.663532 2.452276 0.000000 40 H 6.540511 6.331598 4.959713 4.304058 0.000000 41 H 4.107978 4.799472 4.300900 4.958593 2.480097 42 H 2.674047 7.092486 8.497856 10.406818 8.890728 43 H 3.320305 6.076495 7.705926 9.815253 9.060306 41 42 43 41 H 0.000000 42 H 6.525483 0.000000 43 H 6.688703 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169517 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940143074 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000001 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2800 87. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2915 924. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 1 cycles NFock= 1 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 0.000000875 0.000000060 0.000000167 2 9 -0.000001221 -0.000001303 0.000000680 3 9 -0.000001216 -0.000000043 -0.000000562 4 8 0.000000078 -0.000000042 0.000000044 5 1 0.000000094 -0.000000314 0.000000301 6 7 -0.000000834 0.000000303 -0.000000508 7 7 -0.000001172 0.000000347 -0.000000717 8 7 -0.000000640 0.000000386 -0.000000531 9 7 0.000000395 0.000000212 0.000000082 10 7 0.000001506 0.000000332 0.000000337 11 6 -0.000001271 0.000000260 -0.000000661 12 6 -0.000000365 0.000000340 -0.000000458 13 6 -0.000000461 0.000000432 -0.000000529 14 6 -0.000000269 -0.000000007 -0.000000246 15 6 -0.000000810 -0.000000261 -0.000000089 16 6 -0.000000818 -0.000000690 0.000000237 17 6 -0.000001167 -0.000001035 0.000000326 18 6 -0.000001536 -0.000000843 0.000000309 19 6 -0.000001594 -0.000001114 -0.000000106 20 6 -0.000001270 -0.000000148 -0.000000213 21 6 -0.000000113 0.000000115 -0.000000224 22 6 0.000000287 0.000000041 0.000000112 23 6 0.000001134 0.000000176 0.000000409 24 6 0.000000842 0.000000069 0.000000260 25 6 0.000001046 0.000000202 0.000000240 26 6 0.000001557 0.000000269 0.000000356 27 6 0.000001674 0.000000237 0.000000390 28 6 0.000001314 0.000000268 0.000000279 29 6 0.000000808 0.000000236 0.000000108 30 6 0.000000694 0.000000148 0.000000115 31 6 0.000001511 0.000000317 0.000000382 32 1 -0.000001590 0.000000213 -0.000000749 33 1 -0.000000026 0.000000399 -0.000000316 34 1 -0.000000473 -0.000000701 0.000000380 35 1 -0.000001918 -0.000001336 0.000000335 36 1 -0.000000456 0.000000157 -0.000000232 37 1 0.000001556 0.000000154 0.000000461 38 1 0.000001824 0.000000272 0.000000474 39 1 0.000002060 0.000000328 0.000000534 40 1 0.000000527 0.000000200 0.000000061 41 1 0.000000289 0.000000137 0.000000004 42 1 -0.000000739 0.000000551 -0.000000682 43 1 -0.000000111 0.000000675 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000100 Search for a local minimum. Step number 78 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 78 Trust test= 0.00D+00 RLast= 5.01D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00275 0.00448 0.00483 0.00695 Eigenvalues --- 0.01119 0.01449 0.01602 0.01614 0.01728 Eigenvalues --- 0.01809 0.01849 0.01998 0.02050 0.02074 Eigenvalues --- 0.02096 0.02118 0.02140 0.02149 0.02174 Eigenvalues --- 0.02190 0.02192 0.02211 0.02224 0.02279 Eigenvalues --- 0.02404 0.02484 0.02488 0.02515 0.02584 Eigenvalues --- 0.02815 0.03483 0.04492 0.04748 0.05046 Eigenvalues --- 0.05527 0.06319 0.06525 0.07276 0.07377 Eigenvalues --- 0.07789 0.08379 0.09320 0.11872 0.12696 Eigenvalues --- 0.15325 0.15674 0.15821 0.15940 0.15959 Eigenvalues --- 0.15992 0.16006 0.16007 0.16027 0.16154 Eigenvalues --- 0.16224 0.16563 0.18789 0.20930 0.22034 Eigenvalues --- 0.22556 0.22929 0.23000 0.23604 0.23695 Eigenvalues --- 0.23864 0.24235 0.24715 0.24773 0.24953 Eigenvalues --- 0.25066 0.25259 0.25719 0.25890 0.26333 Eigenvalues --- 0.27396 0.29058 0.31929 0.33503 0.34236 Eigenvalues --- 0.34339 0.34811 0.34967 0.35232 0.35329 Eigenvalues --- 0.35368 0.35394 0.35448 0.35571 0.35762 Eigenvalues --- 0.35842 0.35996 0.36188 0.36907 0.40284 Eigenvalues --- 0.40724 0.40961 0.41425 0.41981 0.42496 Eigenvalues --- 0.43396 0.44357 0.44878 0.45552 0.45703 Eigenvalues --- 0.46431 0.46661 0.46785 0.47458 0.48955 Eigenvalues --- 0.49490 0.51088 0.51685 0.52154 0.52422 Eigenvalues --- 0.53562 0.54374 0.55242 0.56484 0.57074 Eigenvalues --- 0.60070 0.66713 1.27009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.19807208D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.03344179D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18949 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 -0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 -0.00000 -0.00000 2.92323 R19 2.05608 0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95860 -0.00000 0.00000 0.00001 0.00001 2.95861 R22 2.78872 0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90345 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25521 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 -0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 0.00000 0.00000 0.00000 0.00000 1.95211 A23 1.95755 -0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00001 0.00001 1.94537 A26 1.84128 -0.00000 0.00000 -0.00001 -0.00001 1.84127 A27 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 -0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 0.00000 0.00000 -0.00000 -0.00000 2.10009 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 -0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 -0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 -0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A61 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00001 0.00001 3.08333 D3 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D5 -2.86982 0.00000 0.00000 0.00003 0.00003 -2.86979 D6 -0.77012 0.00000 0.00000 0.00003 0.00003 -0.77009 D7 1.29464 -0.00000 0.00000 0.00002 0.00002 1.29466 D8 0.00259 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D45 0.09483 -0.00000 0.00000 -0.00004 -0.00004 0.09479 D46 -3.03372 0.00000 0.00000 -0.00002 -0.00002 -3.03374 D47 -1.96088 -0.00000 0.00000 -0.00004 -0.00004 -1.96092 D48 1.19377 0.00000 0.00000 -0.00003 -0.00003 1.19374 D49 2.22411 -0.00000 0.00000 -0.00004 -0.00004 2.22406 D50 -0.90444 -0.00000 0.00000 -0.00002 -0.00002 -0.90446 D51 -3.10619 -0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 -0.00000 0.00000 -0.00001 -0.00001 -0.03187 D53 -0.02331 -0.00000 0.00000 0.00000 0.00000 -0.02331 D54 3.05102 0.00000 0.00000 -0.00000 -0.00000 3.05101 D55 0.06023 0.00000 0.00000 -0.00000 -0.00000 0.06023 D56 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D57 -3.02156 0.00000 0.00000 -0.00001 -0.00001 -3.02157 D58 0.07757 0.00000 0.00000 -0.00001 -0.00001 0.07757 D59 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D60 -0.06255 0.00000 0.00000 0.00000 0.00000 -0.06255 D61 0.06313 0.00000 0.00000 0.00001 0.00001 0.06314 D62 -3.13955 -0.00000 0.00000 0.00001 0.00001 -3.13954 D63 -3.10828 -0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09826 -0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 -0.00000 -0.00000 -0.04087 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 -0.00000 0.00000 0.00001 0.00001 3.05303 D70 -0.04511 0.00000 0.00000 0.00001 0.00001 -0.04510 D71 0.08472 0.00000 0.00000 0.00002 0.00002 0.08475 D72 -3.11445 0.00000 0.00000 0.00003 0.00003 -3.11442 D73 -3.06971 -0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01430 0.00000 0.00000 0.00001 0.00001 0.01431 D75 0.00586 -0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 -0.00000 0.00000 -0.00001 -0.00001 3.13682 D77 -3.12784 0.00000 0.00000 -0.00000 -0.00000 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00001 -0.00001 0.00313 D79 -3.08220 -0.00000 0.00000 -0.00004 -0.00004 -3.08224 D80 0.05957 -0.00000 0.00000 -0.00003 -0.00003 0.05953 D81 0.07056 0.00000 0.00000 -0.00003 -0.00003 0.07053 D82 -3.07086 0.00000 0.00000 -0.00003 -0.00003 -3.07088 D83 -3.13885 0.00000 0.00000 0.00001 0.00001 -3.13885 D84 0.00801 0.00000 0.00000 0.00000 0.00000 0.00802 D85 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00000 -0.00000 -3.13376 D87 3.13914 -0.00000 0.00000 -0.00001 -0.00001 3.13914 D88 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 0.00000 0.00000 0.00001 0.00001 3.13549 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00127 0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.704259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196498 5.350183 7.723168 2 9 0 -0.349532 7.412020 1.489414 3 9 0 2.971463 10.154746 4.811118 4 8 0 2.745382 5.923753 5.048006 5 1 0 1.798695 5.737151 4.995741 6 7 0 5.143295 6.097623 1.607971 7 7 0 4.904009 8.155729 2.514967 8 7 0 4.750561 7.200114 3.456603 9 7 0 1.891799 7.720056 8.748357 10 7 0 -0.117227 9.163183 15.934836 11 6 0 5.137761 7.444185 1.428303 12 6 0 4.891387 5.983103 2.897757 13 6 0 4.430307 7.545457 4.817227 14 6 0 2.935125 7.315238 5.140270 15 6 0 2.024701 8.095428 4.133479 16 6 0 1.202111 7.392404 3.248039 17 6 0 0.435164 8.101032 2.335498 18 6 0 0.406656 9.497936 2.326358 19 6 0 1.253122 10.175405 3.178969 20 6 0 2.059750 9.487330 4.041090 21 6 0 2.584511 7.837518 6.475212 22 6 0 2.216674 7.116230 7.597419 23 6 0 1.753664 5.498227 9.345099 24 6 0 1.639288 6.840777 9.727412 25 6 0 1.264660 7.316669 11.067928 26 6 0 1.062163 6.429265 12.132852 27 6 0 0.706519 6.900062 13.386382 28 6 0 0.548722 8.276660 13.592353 29 6 0 0.751111 9.173237 12.534577 30 6 0 1.106047 8.692041 11.285527 31 6 0 0.181438 8.766104 14.884516 32 1 0 5.317112 7.915522 0.471448 33 1 0 4.802902 5.067308 3.463951 34 1 0 1.185793 6.309758 3.205715 35 1 0 -0.324422 9.998842 1.692665 36 1 0 2.602250 8.914910 6.603890 37 1 0 1.589030 4.616061 9.948803 38 1 0 1.184967 5.360340 11.995443 39 1 0 0.551733 6.208747 14.207426 40 1 0 0.628650 10.238503 12.697433 41 1 0 1.264306 9.377143 10.460275 42 1 0 4.686313 8.593316 4.959587 43 1 0 5.020544 6.926681 5.497911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042239 0.000000 3 F 5.671369 5.439234 0.000000 4 O 2.790474 4.945403 4.243646 0.000000 5 H 2.783316 4.440089 4.574342 0.966316 0.000000 6 N 6.829195 5.649145 5.606893 4.196910 4.774230 7 N 6.505925 5.404123 3.605983 4.007203 4.652605 8 N 5.305569 5.470437 3.705368 2.860491 3.636306 9 N 2.600030 7.603336 4.753445 4.200942 4.245316 10 N 9.344720 14.553033 11.587075 11.713732 11.622059 11 C 7.256803 5.487727 4.845969 4.597547 5.175899 12 C 5.563057 5.611815 4.974903 3.038492 3.745233 13 C 4.272426 5.825719 2.989423 2.349927 3.198002 14 C 3.328419 4.911933 2.858752 1.407390 1.950056 15 C 4.522362 3.618716 2.365659 2.464126 2.521120 16 C 5.018591 2.345366 3.633780 2.788997 2.479967 17 C 6.300513 1.344003 4.096248 4.175566 3.811042 18 C 7.037965 2.371358 3.630932 5.064759 4.817351 19 C 6.694959 3.613778 2.370028 4.878185 4.826635 20 C 5.540071 4.077082 1.367336 3.766040 3.878576 21 C 2.809766 5.800676 2.878973 2.392759 2.686612 22 C 1.770633 6.631790 4.191152 2.863746 2.974104 23 C 1.687803 8.354510 6.612350 4.430529 4.356149 24 C 2.559170 8.493900 6.076761 4.895020 4.861287 25 C 3.990340 9.714043 7.079232 6.353914 6.296946 26 C 4.679364 10.781534 8.434004 7.299576 7.208318 27 C 6.057571 11.954715 9.447650 8.639367 8.540964 28 C 6.762157 12.166988 9.300911 9.130572 9.050595 29 C 6.313046 11.238725 8.095996 8.401489 8.350939 30 C 5.004748 9.986040 6.894726 7.018369 6.983734 31 C 8.186202 13.473836 10.544473 10.555080 10.467949 32 H 8.301002 5.779327 5.417465 5.614786 6.131377 33 H 5.001429 5.995336 5.572347 2.734249 3.438071 34 H 4.727546 2.553016 4.533196 2.444454 1.976795 35 H 8.020725 2.594916 4.540034 6.106419 5.794820 36 H 3.758284 6.093403 2.210778 3.374654 3.651027 37 H 2.421034 9.117932 7.680102 5.202406 5.082680 38 H 4.390402 10.813913 8.820001 7.142773 7.036652 39 H 6.744479 12.806560 10.474569 9.422754 9.307656 40 H 7.148227 11.600239 8.227378 9.033901 8.997068 41 H 4.957535 9.324298 5.952480 6.588790 6.587582 42 H 4.935025 6.228747 2.323965 3.301757 4.061689 43 H 3.925856 6.718728 3.884690 2.526785 3.470946 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011843 6.936741 6.037013 0.000000 10 N 15.566946 14.363867 13.537182 7.600281 0.000000 11 C 1.358506 1.319762 2.079301 8.012213 15.524476 12 C 1.319136 2.206125 1.346572 6.800298 14.323566 13 C 3.592199 2.428421 1.439834 4.682765 12.120162 14 C 4.340016 3.387499 2.478669 3.777658 11.369011 15 C 4.482749 3.303578 2.947891 4.632027 12.041594 16 C 4.460853 3.850209 3.559772 5.553065 12.877544 17 C 5.168117 4.472781 4.548756 6.587237 13.651934 18 C 5.874857 4.697156 5.042514 6.827048 13.622672 19 C 5.850622 4.224804 4.600165 6.120027 12.869133 20 C 5.188297 3.491708 3.579588 5.030888 12.095681 21 C 5.767551 4.600529 3.769623 2.379251 9.926795 22 C 6.743601 5.842401 4.855305 1.339705 8.896608 23 C 8.468295 7.977324 6.822917 2.304714 7.768962 24 C 8.874439 8.025389 7.009436 1.339942 6.856459 25 C 10.296634 9.332847 8.372417 2.436480 5.385723 26 C 11.293305 10.499722 9.459164 3.716079 4.829115 27 C 12.611893 11.721062 10.725895 4.856805 3.506407 28 C 13.018590 11.903429 11.024873 5.057465 2.591648 29 C 12.171335 10.893782 10.114269 4.212881 3.509397 30 C 10.802104 9.572610 8.763583 2.828319 4.830574 31 C 14.422464 13.254471 12.406709 6.455385 1.161914 32 H 2.150966 2.098648 3.121528 8.959810 16.437916 33 H 2.149902 3.232513 2.133461 6.590641 14.018090 34 H 4.273126 4.208310 3.682832 5.762662 13.109936 35 H 6.717336 5.604438 6.058036 7.738688 14.268170 36 H 6.273214 4.753288 4.178658 2.555613 9.722333 37 H 9.186801 8.875825 7.669503 3.341785 7.708451 38 H 11.140535 10.560535 9.434512 4.075713 5.628156 39 H 13.410483 12.627219 11.584178 5.820762 3.487139 40 H 12.669060 11.238295 10.564796 4.851115 3.491908 41 H 10.206129 8.824240 8.120643 2.463807 5.650242 42 H 4.203646 2.492999 2.050390 4.788180 11.993950 43 H 3.979201 3.228327 2.077160 4.580817 11.846013 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463459 2.517520 0.000000 14 C 4.318209 3.260431 1.546909 0.000000 15 C 4.175312 3.769193 2.560648 1.565630 0.000000 16 C 4.336295 3.964793 3.592635 2.567067 1.398178 17 C 4.834135 4.965851 4.735906 3.838492 2.399874 18 C 5.235240 5.726548 5.119215 4.367542 2.801924 19 C 5.061108 5.558008 4.437907 3.854399 2.415104 20 C 4.524958 4.648116 3.161139 2.586980 1.395405 21 C 5.669663 4.643136 2.498235 1.475729 2.421491 22 C 6.833615 5.524934 3.579647 2.567753 3.604798 23 C 8.826920 7.186698 5.644217 4.730535 5.829228 24 C 9.026551 7.612880 5.691773 4.790217 5.745849 25 C 10.389395 9.037878 7.010345 6.158537 7.019310 26 C 11.499040 10.007447 8.130722 7.293088 8.227548 27 C 12.764311 11.329836 9.365551 8.552042 9.422459 28 C 13.027524 11.768327 9.623107 8.834984 9.575054 29 C 12.065722 10.962990 8.703083 7.930817 8.565171 30 C 10.722720 9.592801 7.362354 6.557842 7.235445 31 C 14.400773 13.176157 10.995144 10.229278 10.928505 32 H 1.081618 3.130888 4.450749 5.275614 4.927759 33 H 3.147306 1.080318 2.848053 3.369248 4.163675 34 H 4.479304 3.732690 3.827635 2.795292 2.180167 35 H 6.035859 6.692015 6.195920 5.450904 3.885734 36 H 5.947987 5.250815 2.899890 2.193613 2.666092 37 H 9.653533 7.905164 6.556470 5.676224 6.790715 38 H 11.473074 9.843438 8.175191 7.340168 8.366381 39 H 13.633193 12.115780 10.247242 9.440243 10.354401 40 H 12.455263 11.502739 9.154384 8.424727 8.937732 41 H 10.015812 9.048033 6.724777 5.945211 6.499949 42 H 3.740892 3.332628 1.088032 2.175497 2.830994 43 H 4.104054 2.769083 1.092975 2.151245 3.493239 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397225 0.000000 19 C 2.784325 2.384014 1.379280 0.000000 20 C 2.398581 2.733157 2.381835 1.366510 0.000000 21 C 3.538899 4.671870 4.971220 4.254825 2.987006 22 C 4.474676 5.641935 6.060757 5.459825 4.277174 23 C 6.408296 7.592598 8.189922 7.755495 6.643730 24 C 6.517492 7.594640 7.959615 7.358735 6.286119 25 C 7.820506 8.806738 9.050367 8.390958 7.397323 26 C 8.937960 9.958719 10.296298 9.707835 8.707672 27 C 10.162383 11.119263 11.364990 10.733961 9.790796 28 C 10.402579 11.258798 11.332887 10.608486 9.745540 29 C 9.466497 10.260150 10.219189 9.422514 8.599449 30 C 8.142451 8.994576 9.022490 8.242468 7.350096 31 C 11.761651 12.569191 12.581480 11.838685 11.028514 32 H 4.991628 5.229007 5.482454 5.380870 5.081666 33 H 4.291665 5.436361 6.344412 6.226943 5.233983 34 H 1.083596 2.128235 3.397764 3.866326 3.399797 35 H 3.397500 2.142869 1.089472 2.174607 3.385412 36 H 3.942100 4.855701 4.843328 3.890896 2.681401 37 H 7.263473 8.452151 9.128657 8.766402 7.671501 38 H 8.980348 10.069168 10.545931 10.045880 9.003834 39 H 11.042292 12.022355 12.328811 11.741090 10.787846 40 H 9.885353 10.581868 10.399852 9.539136 8.805941 41 H 7.480602 8.266072 8.179899 7.324941 6.469220 42 H 4.063404 5.020005 5.105653 4.178565 2.922624 43 H 4.456372 5.692597 6.161011 5.488640 4.176787 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470987 0.000000 26 C 6.025745 4.730218 3.019366 2.507699 1.400912 27 C 7.222877 5.986601 4.403819 3.776458 2.420808 28 C 7.415590 6.329920 5.216391 4.264840 2.794077 29 C 6.470039 5.545691 4.968258 3.756249 2.421082 30 C 5.104429 4.161588 3.792771 2.477751 1.401483 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596846 7.812237 9.863223 10.017701 11.360739 33 H 4.654355 5.288877 6.638633 7.237720 8.683275 34 H 3.870410 4.582595 6.218770 6.558977 7.926821 35 H 6.000497 7.045051 9.117769 8.853626 9.880019 36 H 1.085194 2.090699 4.461844 3.871139 4.926577 37 H 4.840930 3.489096 1.081564 2.236269 2.941249 38 H 6.210320 4.846667 2.714176 2.746282 2.166532 39 H 8.159180 6.876609 5.058824 4.653253 3.404733 40 H 6.950263 6.187128 5.913883 4.624604 3.405423 41 H 4.471477 3.770235 4.065597 2.666619 2.148208 42 H 2.699244 3.903724 6.116594 5.923505 7.116837 43 H 2.778308 3.507927 5.245363 5.415621 6.729327 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429734 2.452039 3.716599 32 H 12.502076 13.750791 13.965175 12.959526 11.631008 33 H 9.539282 10.890087 11.444759 10.749509 9.379898 34 H 8.928793 10.209023 10.590411 9.768118 8.424072 35 H 11.120341 12.141181 12.055324 10.926365 9.786571 36 H 6.254576 7.324999 7.311836 6.218240 4.919961 37 H 2.887103 4.220478 5.268556 5.306241 4.316679 38 H 1.084695 2.129406 3.385240 3.875188 3.407410 39 H 2.147795 1.084430 2.157449 3.409747 3.874468 40 H 3.875175 3.409678 2.157799 1.084578 2.147774 41 H 3.395345 3.874166 3.396033 2.146551 1.084183 42 H 8.323059 9.471892 9.578339 8.555852 7.269496 43 H 7.742005 8.991079 9.345567 8.531691 7.206683 31 32 33 34 35 31 C 0.000000 32 H 15.324333 0.000000 33 H 12.863450 4.163149 0.000000 34 H 11.976509 5.207926 3.833256 0.000000 35 H 13.258977 6.136652 7.331230 4.263731 0.000000 36 H 8.628514 6.780568 5.431955 4.510073 5.818972 37 H 6.600412 10.705387 7.251615 6.964227 10.039893 38 H 4.577449 12.506240 9.271552 8.840855 11.399174 39 H 2.671262 14.638955 11.610237 11.020430 13.105407 40 H 2.674190 13.298595 11.376416 10.287768 11.048561 41 H 4.595638 10.878337 8.946781 7.876779 8.932051 42 H 10.900825 4.582652 3.831874 4.532587 6.144570 43 H 10.719551 5.131383 2.764350 4.509997 7.244772 36 37 38 39 40 36 H 0.000000 37 H 5.540322 0.000000 38 H 6.611543 2.214938 0.000000 39 H 8.327167 4.663529 2.452275 0.000000 40 H 6.540510 6.331600 4.959713 4.304059 0.000000 41 H 4.107975 4.799475 4.300901 4.958593 2.480097 42 H 2.674037 7.092531 8.497930 10.406894 8.890756 43 H 3.320300 6.076570 7.706036 9.815363 9.060354 41 42 43 41 H 0.000000 42 H 6.525495 0.000000 43 H 6.688732 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169496 0.0584902 0.0554067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4952565112 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000060 -0.000033 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2678. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2613 2479. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2678. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3167 3045. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000759 0.000000348 0.000000755 2 9 -0.000001219 -0.000001489 0.000000284 3 9 -0.000001525 -0.000000364 -0.000000650 4 8 0.000000577 0.000000045 -0.000000269 5 1 -0.000000201 -0.000000246 0.000000416 6 7 -0.000000684 0.000000268 -0.000001054 7 7 -0.000001160 -0.000000041 -0.000000925 8 7 -0.000000463 0.000000124 -0.000000661 9 7 0.000000614 -0.000000117 -0.000000184 10 7 0.000001767 0.000000313 0.000000279 11 6 -0.000001184 0.000000694 -0.000000736 12 6 -0.000000456 0.000000792 0.000000136 13 6 -0.000000974 0.000000112 -0.000000088 14 6 -0.000000795 0.000000873 -0.000000336 15 6 -0.000000177 -0.000001498 0.000000902 16 6 -0.000000832 -0.000000206 -0.000000038 17 6 -0.000001059 -0.000000513 0.000000458 18 6 -0.000001448 -0.000001597 0.000000057 19 6 -0.000001934 -0.000000463 -0.000000122 20 6 -0.000000806 0.000000063 0.000000136 21 6 -0.000000225 -0.000000240 -0.000000868 22 6 0.000000092 0.000000304 0.000000423 23 6 0.000001182 0.000000233 -0.000000321 24 6 0.000000529 0.000000150 0.000001062 25 6 0.000001051 0.000000458 0.000000031 26 6 0.000001646 0.000000331 -0.000000132 27 6 0.000001571 0.000000836 0.000000684 28 6 0.000001516 -0.000000075 -0.000000096 29 6 0.000000693 0.000000232 0.000000577 30 6 0.000000794 -0.000000564 -0.000000292 31 6 0.000001162 0.000000445 0.000000753 32 1 -0.000001501 0.000000161 -0.000000935 33 1 -0.000000079 0.000000366 -0.000000181 34 1 -0.000000631 -0.000000791 0.000000477 35 1 -0.000002073 -0.000001356 0.000000369 36 1 -0.000000486 0.000000224 -0.000000157 37 1 0.000001677 0.000000088 0.000000498 38 1 0.000001891 0.000000204 0.000000427 39 1 0.000002090 0.000000339 0.000000585 40 1 0.000000547 0.000000179 0.000000104 41 1 0.000000312 0.000000198 -0.000000075 42 1 -0.000000535 0.000000602 -0.000000753 43 1 -0.000000024 0.000000578 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002090 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000920 RMS 0.000000191 Search for a local minimum. Step number 79 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 DE= 3.59D-11 DEPred=-4.70D-11 R=-7.64D-01 Trust test=-7.64D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00273 0.00413 0.00472 0.00654 Eigenvalues --- 0.01142 0.01513 0.01531 0.01670 0.01750 Eigenvalues --- 0.01807 0.01841 0.02002 0.02057 0.02070 Eigenvalues --- 0.02084 0.02117 0.02139 0.02149 0.02180 Eigenvalues --- 0.02194 0.02200 0.02212 0.02228 0.02307 Eigenvalues --- 0.02396 0.02472 0.02487 0.02521 0.02536 Eigenvalues --- 0.02787 0.03500 0.04345 0.04751 0.05047 Eigenvalues --- 0.05539 0.06308 0.06581 0.07022 0.07300 Eigenvalues --- 0.07772 0.08375 0.09339 0.11866 0.12735 Eigenvalues --- 0.15040 0.15723 0.15823 0.15942 0.15966 Eigenvalues --- 0.15989 0.16005 0.16006 0.16025 0.16173 Eigenvalues --- 0.16270 0.16482 0.18849 0.20827 0.22032 Eigenvalues --- 0.22667 0.22967 0.23018 0.23635 0.23697 Eigenvalues --- 0.23868 0.24272 0.24713 0.24791 0.24934 Eigenvalues --- 0.25058 0.25243 0.25690 0.25896 0.26469 Eigenvalues --- 0.27433 0.29130 0.32167 0.33516 0.34198 Eigenvalues --- 0.34345 0.34830 0.34964 0.35243 0.35323 Eigenvalues --- 0.35363 0.35382 0.35446 0.35568 0.35782 Eigenvalues --- 0.35832 0.35980 0.36322 0.37045 0.40189 Eigenvalues --- 0.40525 0.40859 0.41331 0.41965 0.42486 Eigenvalues --- 0.43272 0.44300 0.44759 0.45593 0.45744 Eigenvalues --- 0.46430 0.46673 0.46793 0.47371 0.48982 Eigenvalues --- 0.49447 0.51277 0.51596 0.52372 0.52444 Eigenvalues --- 0.53650 0.54244 0.55072 0.56312 0.56983 Eigenvalues --- 0.60048 0.66793 1.26938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.54714223D-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: 0.57853 0.42147 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18949 -0.00000 -0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 -0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 -0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 -0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 -0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 -0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92323 0.00000 0.00000 -0.00000 0.00000 2.92323 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 -0.00000 -0.00000 -0.00001 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 -0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 -0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 -0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 -0.00000 0.00000 2.58233 R31 2.61501 0.00000 -0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 -0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 -0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 -0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 -0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 -0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 -0.00000 -0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 -0.00000 -0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90345 -0.00000 -0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 -0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 -0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25521 -0.00000 -0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 -0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 -0.00000 -0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 -0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 -0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92137 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 -0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 -0.00000 -0.00000 -0.00000 1.83772 A22 1.95211 -0.00000 -0.00000 -0.00000 -0.00000 1.95210 A23 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0.00000 0.00001 0.07757 D59 3.14013 -0.00000 -0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 -0.00000 -0.00000 -0.00000 -0.06255 D61 0.06314 -0.00000 -0.00000 -0.00000 -0.00001 0.06313 D62 -3.13954 -0.00000 -0.00000 -0.00001 -0.00001 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00001 0.00001 0.09827 D65 0.09524 0.00000 0.00000 0.00000 0.00001 0.09524 D66 -2.98141 0.00000 0.00000 0.00001 0.00001 -2.98140 D67 -0.04087 0.00000 0.00000 -0.00000 0.00000 -0.04087 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03261 D69 3.05303 -0.00000 -0.00000 -0.00000 -0.00001 3.05302 D70 -0.04510 -0.00000 -0.00000 -0.00000 -0.00001 -0.04511 D71 0.08475 -0.00000 -0.00001 0.00000 -0.00001 0.08474 D72 -3.11442 -0.00000 -0.00001 -0.00000 -0.00001 -3.11443 D73 -3.06971 0.00000 -0.00000 0.00000 -0.00000 -3.06971 D74 0.01431 -0.00000 -0.00001 -0.00000 -0.00001 0.01430 D75 0.00585 0.00000 0.00000 0.00000 0.00000 0.00585 D76 3.13682 0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 0.00000 0.00000 -3.12784 D78 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D79 -3.08224 0.00000 0.00002 0.00002 0.00003 -3.08221 D80 0.05953 0.00000 0.00001 0.00002 0.00003 0.05956 D81 0.07053 0.00000 0.00001 0.00002 0.00003 0.07056 D82 -3.07088 -0.00000 0.00001 0.00002 0.00003 -3.07086 D83 -3.13885 -0.00000 -0.00000 0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 -0.00000 0.00000 0.00000 0.00802 D85 0.00256 -0.00000 -0.00000 0.00000 0.00000 0.00257 D86 -3.13376 0.00000 0.00000 0.00000 0.00000 -3.13376 D87 3.13914 0.00000 0.00000 -0.00000 0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13549 -0.00000 -0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 -0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D98 -0.00204 0.00000 0.00000 -0.00000 0.00000 -0.00204 D99 0.00127 -0.00000 -0.00000 0.00000 -0.00000 0.00127 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.244690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196472 5.350184 7.723162 2 9 0 -0.349498 7.412040 1.489362 3 9 0 2.971450 10.154747 4.811126 4 8 0 2.745355 5.923755 5.047996 5 1 0 1.798667 5.737159 4.995737 6 7 0 5.143319 6.097611 1.607994 7 7 0 4.904009 8.155718 2.514980 8 7 0 4.750561 7.200106 3.456619 9 7 0 1.891775 7.720056 8.748353 10 7 0 -0.117177 9.163181 15.934853 11 6 0 5.137776 7.444173 1.428322 12 6 0 4.891402 5.983095 2.897779 13 6 0 4.430291 7.545449 4.817240 14 6 0 2.935104 7.315240 5.140265 15 6 0 2.024695 8.095433 4.133468 16 6 0 1.202117 7.392415 3.248011 17 6 0 0.435182 8.101048 2.335464 18 6 0 0.406668 9.497951 2.326337 19 6 0 1.253121 10.175416 3.178964 20 6 0 2.059744 9.487337 4.041087 21 6 0 2.584480 7.837519 6.475205 22 6 0 2.216645 7.116231 7.597414 23 6 0 1.753646 5.498227 9.345095 24 6 0 1.639271 6.840776 9.727410 25 6 0 1.264654 7.316668 11.067928 26 6 0 1.062203 6.429266 12.132862 27 6 0 0.706572 6.900063 13.386397 28 6 0 0.548742 8.276658 13.592361 29 6 0 0.751085 9.173232 12.534575 30 6 0 1.106009 8.692037 11.285520 31 6 0 0.181473 8.766101 14.884529 32 1 0 5.317133 7.915507 0.471466 33 1 0 4.802919 5.067301 3.463976 34 1 0 1.185799 6.309769 3.205683 35 1 0 -0.324408 9.998859 1.692643 36 1 0 2.602216 8.914911 6.603884 37 1 0 1.589014 4.616060 9.948800 38 1 0 1.185037 5.360343 11.995458 39 1 0 0.551823 6.208750 14.207449 40 1 0 0.628600 10.238496 12.697426 41 1 0 1.264234 9.377138 10.460260 42 1 0 4.686305 8.593306 4.959604 43 1 0 5.020516 6.926668 5.497930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042264 0.000000 3 F 5.671364 5.439233 0.000000 4 O 2.790479 4.945400 4.243644 0.000000 5 H 2.783316 4.440102 4.574339 0.966317 0.000000 6 N 6.829190 5.649145 5.606908 4.196912 4.774246 7 N 6.505916 5.404099 3.605993 4.007195 4.652605 8 N 5.305561 5.470431 3.705378 2.860490 3.636314 9 N 2.600029 7.603364 4.753438 4.200945 4.245312 10 N 9.344720 14.553099 11.587067 11.713737 11.622062 11 C 7.256795 5.487708 4.845982 4.597542 5.175906 12 C 5.563051 5.611823 4.974916 3.038497 3.745253 13 C 4.272414 5.825715 2.989429 2.349925 3.198003 14 C 3.328420 4.911932 2.858750 1.407391 1.950055 15 C 4.522368 3.618717 2.365658 2.464122 2.521121 16 C 5.018608 2.345366 3.633778 2.788995 2.479978 17 C 6.300531 1.344003 4.096246 4.175563 3.811051 18 C 7.037975 2.371358 3.630931 5.064756 4.817355 19 C 6.694962 3.613777 2.370028 4.878182 4.826635 20 C 5.540073 4.077082 1.367335 3.766038 3.878575 21 C 2.809766 5.800681 2.878967 2.392760 2.686604 22 C 1.770633 6.631809 4.191146 2.863750 2.974099 23 C 1.687803 8.354546 6.612344 4.430533 4.356148 24 C 2.559169 8.493938 6.076755 4.895025 4.861286 25 C 3.990339 9.714089 7.079224 6.353918 6.296945 26 C 4.679363 10.781598 8.433994 7.299581 7.208325 27 C 6.057570 11.954784 9.447641 8.639372 8.540971 28 C 6.762156 12.167045 9.300904 9.130577 9.050596 29 C 6.313045 11.238764 8.095990 8.401493 8.350934 30 C 5.004747 9.986071 6.894721 7.018372 6.983727 31 C 8.186201 13.473898 10.544466 10.555085 10.467952 32 H 8.300995 5.779299 5.417479 5.614779 6.131381 33 H 5.001425 5.995357 5.572360 2.734264 3.438100 34 H 4.727566 2.553017 4.533194 2.444450 1.976811 35 H 8.020734 2.594916 4.540034 6.106415 5.794822 36 H 3.758284 6.093404 2.210771 3.374654 3.651018 37 H 2.421034 9.117973 7.680096 5.202410 5.082681 38 H 4.390401 10.813987 8.819989 7.142777 7.036663 39 H 6.744479 12.806641 10.474559 9.422760 9.307667 40 H 7.148226 11.600269 8.227375 9.033905 8.997061 41 H 4.957533 9.324310 5.952477 6.588792 6.587569 42 H 4.935014 6.228746 2.323977 3.301757 4.061691 43 H 3.925835 6.718724 3.884696 2.526782 3.470942 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011841 6.936735 6.037007 0.000000 10 N 15.566933 14.363853 13.537166 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012209 15.524464 12 C 1.319137 2.206125 1.346571 6.800295 14.323550 13 C 3.592200 2.428422 1.439835 4.682756 12.120142 14 C 4.340020 3.387494 2.478670 3.777659 11.369011 15 C 4.482759 3.303572 2.947895 4.632034 12.041611 16 C 4.460857 3.850191 3.559769 5.553084 12.877582 17 C 5.168126 4.472765 4.548756 6.587258 13.651982 18 C 5.874878 4.697154 5.042523 6.827060 13.622709 19 C 5.850647 4.224812 4.600179 6.120030 12.869151 20 C 5.188315 3.491712 3.579599 5.030890 12.095691 21 C 5.767554 4.600527 3.769624 2.379252 9.926795 22 C 6.743601 5.842396 4.855301 1.339704 8.896607 23 C 8.468286 7.977312 6.822906 2.304714 7.768962 24 C 8.874433 8.025380 7.009427 1.339942 6.856458 25 C 10.296625 9.332836 8.372405 2.436479 5.385724 26 C 11.293288 10.499703 9.459143 3.716077 4.829116 27 C 12.611876 11.721043 10.725874 4.856804 3.506407 28 C 13.018580 11.903417 11.024859 5.057465 2.591648 29 C 12.171332 10.893778 10.114263 4.212882 3.509397 30 C 10.802103 9.572607 8.763579 2.828320 4.830575 31 C 14.422452 13.254458 12.406693 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959807 16.437906 33 H 2.149903 3.232512 2.133460 6.590638 14.018072 34 H 4.273124 4.208288 3.682825 5.762682 13.109976 35 H 6.717361 5.604440 6.058047 7.738698 14.268211 36 H 6.273221 4.753289 4.178663 2.555612 9.722331 37 H 9.186790 8.875812 7.669490 3.341785 7.708452 38 H 11.140510 10.560508 9.434483 4.075710 5.628158 39 H 13.410461 12.627195 11.584151 5.820761 3.487140 40 H 12.669061 11.238296 10.564795 4.851116 3.491908 41 H 10.206135 8.824245 8.120649 2.463808 5.650243 42 H 4.203646 2.493003 2.050391 4.788171 11.993927 43 H 3.979197 3.228331 2.077160 4.580801 11.845980 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463461 2.517519 0.000000 14 C 4.318208 3.260438 1.546909 0.000000 15 C 4.175313 3.769206 2.560649 1.565627 0.000000 16 C 4.336285 3.964804 3.592632 2.567066 1.398178 17 C 4.834127 4.965865 4.735905 3.838491 2.399875 18 C 5.235248 5.726569 5.119219 4.367540 2.801926 19 C 5.061124 5.558031 4.437914 3.854397 2.415104 20 C 4.524969 4.648134 3.161145 2.586977 1.395406 21 C 5.669663 4.643140 2.498234 1.475729 2.421490 22 C 6.833612 5.524933 3.579640 2.567755 3.604803 23 C 8.826910 7.186688 5.644203 4.730536 5.829237 24 C 9.026544 7.612872 5.691760 4.790219 5.745860 25 C 10.389387 9.037868 7.010329 6.158538 7.019322 26 C 11.499023 10.007427 8.130696 7.293087 8.227564 27 C 12.764294 11.329816 9.365525 8.552041 9.422476 28 C 13.027514 11.768313 9.623089 8.834985 9.575068 29 C 12.065719 10.962985 8.703074 7.930819 8.565181 30 C 10.722718 9.592797 7.362348 6.557844 7.235453 31 C 14.400763 13.176142 10.995125 10.229279 10.928521 32 H 1.081618 3.130889 4.450751 5.275612 4.927757 33 H 3.147307 1.080318 2.848051 3.369259 4.163693 34 H 4.479287 3.732696 3.827630 2.795290 2.180167 35 H 6.035871 6.692039 6.195925 5.450901 3.885735 36 H 5.947990 5.250822 2.899893 2.193614 2.666089 37 H 9.653522 7.905152 6.556453 5.676225 6.790725 38 H 11.473050 9.843410 8.175157 7.340165 8.366399 39 H 13.633171 12.115754 10.247210 9.440242 10.354421 40 H 12.455266 11.502739 9.154381 8.424729 8.937739 41 H 10.015817 9.048038 6.724781 5.945214 6.499951 42 H 3.740895 3.332625 1.088033 2.175499 2.830998 43 H 4.104055 2.769076 1.092975 2.151245 3.493238 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381835 1.366510 0.000000 21 C 3.538902 4.671872 4.971218 4.254819 2.987002 22 C 4.474690 5.641949 6.060764 5.459825 4.277175 23 C 6.408320 7.592625 8.189939 7.755501 6.643734 24 C 6.517516 7.594668 7.959634 7.358742 6.286124 25 C 7.820534 8.806770 9.050389 8.390967 7.397329 26 C 8.937998 9.958766 10.296334 9.707852 8.707681 27 C 10.162423 11.119314 11.365029 10.733981 9.790806 28 C 10.402613 11.258839 11.332918 10.608500 9.745548 29 C 9.466521 10.260177 10.219207 9.422520 8.599453 30 C 8.142470 8.994598 9.022502 8.242470 7.350097 31 C 11.761687 12.569236 12.581515 11.838702 11.028523 32 H 4.991612 5.228992 5.482458 5.380885 5.081676 33 H 4.291686 5.436385 6.344439 6.226968 5.234003 34 H 1.083596 2.128235 3.397763 3.866325 3.399796 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942100 4.855699 4.843322 3.890887 2.681394 37 H 7.263498 8.452180 9.128677 8.766410 7.671505 38 H 8.980392 10.069222 10.545974 10.045901 9.003844 39 H 11.042338 12.022414 12.328858 11.741114 10.787858 40 H 9.885370 10.581888 10.399863 9.539137 8.805943 41 H 7.480610 8.266078 8.179897 7.324933 6.469217 42 H 4.063404 5.020007 5.105660 4.178576 2.922634 43 H 4.456369 5.692595 6.161013 5.488645 4.176791 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530404 2.223988 1.400601 0.000000 25 C 4.806905 3.604294 2.552253 1.470986 0.000000 26 C 6.025744 4.730217 3.019366 2.507698 1.400912 27 C 7.222876 5.986600 4.403820 3.776457 2.420808 28 C 7.415590 6.329919 5.216391 4.264839 2.794077 29 C 6.470041 5.545691 4.968257 3.756249 2.421082 30 C 5.104430 4.161587 3.792770 2.477750 1.401482 31 C 8.795080 7.743775 6.620881 5.694553 4.223811 32 H 6.596845 7.812234 9.863214 10.017695 11.360731 33 H 4.654361 5.288878 6.638623 7.237712 8.683263 34 H 3.870414 4.582611 6.218796 6.559003 7.926850 35 H 6.000493 7.045056 9.117786 8.853643 9.880042 36 H 1.085194 2.090698 4.461843 3.871139 4.926575 37 H 4.840931 3.489096 1.081564 2.236269 2.941249 38 H 6.210317 4.846664 2.714176 2.746280 2.166531 39 H 8.159178 6.876607 5.058825 4.653252 3.404733 40 H 6.950266 6.187129 5.913883 4.624603 3.405423 41 H 4.471481 3.770236 4.065595 2.666618 2.148207 42 H 2.699245 3.903717 6.116578 5.923491 7.116819 43 H 2.778306 3.507913 5.245337 5.415597 6.729300 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502060 13.750777 13.965166 12.959525 11.631008 33 H 9.539260 10.890065 11.444744 10.749502 9.379893 34 H 8.928834 10.209066 10.590446 9.768143 8.424092 35 H 11.120380 12.141224 12.055357 10.926382 9.786581 36 H 6.254572 7.324996 7.311835 6.218240 4.919962 37 H 2.887105 4.220480 5.268556 5.306240 4.316677 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323029 9.471862 9.578318 8.555843 7.269489 43 H 7.741962 8.991037 9.345536 8.531675 7.206670 31 32 33 34 35 31 C 0.000000 32 H 15.324324 0.000000 33 H 12.863433 4.163150 0.000000 34 H 11.976547 5.207904 3.833276 0.000000 35 H 13.259014 6.136662 7.331260 4.263730 0.000000 36 H 8.628513 6.780571 5.431963 4.510074 5.818965 37 H 6.600412 10.705376 7.251602 6.964255 10.039912 38 H 4.577451 12.506218 9.271522 8.840902 11.399221 39 H 2.671262 14.638936 11.610208 11.020480 13.105460 40 H 2.674189 13.298599 11.376414 10.287786 11.048570 41 H 4.595639 10.878344 8.946785 7.876788 8.932045 42 H 10.900803 4.582657 3.831869 4.532585 6.144579 43 H 10.719520 5.131386 2.764337 4.509990 7.244775 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611537 2.214942 0.000000 39 H 8.327162 4.663532 2.452276 0.000000 40 H 6.540512 6.331598 4.959713 4.304059 0.000000 41 H 4.107978 4.799473 4.300900 4.958593 2.480097 42 H 2.674044 7.092515 8.497892 10.406858 8.890754 43 H 3.320304 6.076541 7.705982 9.815313 9.060347 41 42 43 41 H 0.000000 42 H 6.525501 0.000000 43 H 6.688735 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169499 0.0584902 0.0554066 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4947617990 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000041 0.000024 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 362 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2293 1842. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000857 0.000000088 0.000000241 2 9 -0.000001155 -0.000001334 0.000000596 3 9 -0.000001249 0.000000038 -0.000000446 4 8 0.000000120 -0.000000044 0.000000051 5 1 0.000000071 -0.000000323 0.000000279 6 7 -0.000000758 0.000000332 -0.000000496 7 7 -0.000001142 0.000000317 -0.000000649 8 7 -0.000000666 0.000000433 -0.000000520 9 7 0.000000355 0.000000117 0.000000133 10 7 0.000001626 0.000000314 0.000000311 11 6 -0.000001215 0.000000204 -0.000000651 12 6 -0.000000479 0.000000367 -0.000000496 13 6 -0.000000390 0.000000453 -0.000000590 14 6 -0.000000412 0.000000030 -0.000000129 15 6 -0.000000841 -0.000000361 -0.000000074 16 6 -0.000000764 -0.000000704 0.000000262 17 6 -0.000001205 -0.000001042 0.000000350 18 6 -0.000001650 -0.000001108 0.000000132 19 6 -0.000001597 -0.000000601 -0.000000063 20 6 -0.000001201 -0.000000394 -0.000000154 21 6 -0.000000177 0.000000094 -0.000000040 22 6 0.000000298 0.000000095 -0.000000052 23 6 0.000001148 0.000000095 0.000000327 24 6 0.000000903 0.000000242 0.000000109 25 6 0.000001018 0.000000183 0.000000254 26 6 0.000001503 0.000000253 0.000000427 27 6 0.000001685 0.000000282 0.000000374 28 6 0.000001330 0.000000265 0.000000290 29 6 0.000000834 0.000000186 0.000000128 30 6 0.000000661 0.000000220 0.000000132 31 6 0.000001445 0.000000319 0.000000370 32 1 -0.000001559 0.000000222 -0.000000750 33 1 -0.000000036 0.000000378 -0.000000323 34 1 -0.000000456 -0.000000693 0.000000349 35 1 -0.000001893 -0.000001299 0.000000279 36 1 -0.000000449 0.000000073 -0.000000245 37 1 0.000001595 0.000000164 0.000000474 38 1 0.000001826 0.000000275 0.000000467 39 1 0.000002073 0.000000338 0.000000525 40 1 0.000000548 0.000000193 0.000000065 41 1 0.000000294 0.000000121 0.000000008 42 1 -0.000000766 0.000000534 -0.000000680 43 1 -0.000000132 0.000000676 -0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000724 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 0.000000038 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 80 DE= -4.77D-11 DEPred=-4.24D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00298 0.00407 0.00470 0.00658 Eigenvalues --- 0.01148 0.01514 0.01567 0.01690 0.01805 Eigenvalues --- 0.01838 0.01847 0.01960 0.02047 0.02075 Eigenvalues --- 0.02093 0.02114 0.02139 0.02146 0.02179 Eigenvalues --- 0.02188 0.02196 0.02211 0.02223 0.02316 Eigenvalues --- 0.02401 0.02446 0.02488 0.02499 0.02529 Eigenvalues --- 0.02620 0.03485 0.04323 0.04756 0.05042 Eigenvalues --- 0.05533 0.06289 0.06575 0.07136 0.07309 Eigenvalues --- 0.07771 0.08376 0.09353 0.12056 0.12759 Eigenvalues --- 0.15243 0.15728 0.15845 0.15952 0.15957 Eigenvalues --- 0.15994 0.16006 0.16006 0.16040 0.16164 Eigenvalues --- 0.16258 0.16505 0.18964 0.20941 0.22036 Eigenvalues --- 0.22631 0.22981 0.23041 0.23627 0.23717 Eigenvalues --- 0.23872 0.24301 0.24715 0.24815 0.24929 Eigenvalues --- 0.25074 0.25275 0.25712 0.25898 0.26412 Eigenvalues --- 0.27530 0.29105 0.32277 0.33544 0.34321 Eigenvalues --- 0.34342 0.34818 0.34965 0.35240 0.35324 Eigenvalues --- 0.35368 0.35391 0.35448 0.35573 0.35772 Eigenvalues --- 0.35829 0.35985 0.36283 0.36982 0.40328 Eigenvalues --- 0.40575 0.40772 0.41315 0.41992 0.42489 Eigenvalues --- 0.43376 0.44404 0.44814 0.45619 0.45811 Eigenvalues --- 0.46438 0.46663 0.46787 0.47456 0.49004 Eigenvalues --- 0.49410 0.51195 0.51694 0.52282 0.52411 Eigenvalues --- 0.53624 0.54529 0.55202 0.56447 0.57063 Eigenvalues --- 0.60115 0.66850 1.26997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-3.18758615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.76145 0.23855 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 -0.00000 -0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 -0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 -0.00000 0.00000 0.00000 2.65958 R7 2.56721 -0.00000 -0.00000 0.00000 -0.00000 2.56721 R8 2.49281 -0.00000 -0.00000 0.00000 -0.00000 2.49281 R9 2.55178 -0.00000 -0.00000 0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 0.00000 0.00000 -0.00000 0.00000 2.54465 R12 2.72089 -0.00000 -0.00000 0.00000 -0.00000 2.72089 R13 2.53167 0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 -0.00000 -0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 -0.00000 -0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92323 0.00000 -0.00000 0.00000 0.00000 2.92324 R19 2.05608 -0.00000 -0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R21 2.95861 0.00000 0.00000 -0.00000 -0.00000 2.95860 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 -0.00000 -0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 -0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 -0.00000 0.00000 -0.00000 2.05880 R30 2.58233 0.00000 -0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 -0.00000 -0.00000 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3.13683 D77 -3.12784 -0.00000 -0.00000 -0.00000 -0.00000 -3.12784 D78 0.00313 0.00000 -0.00000 0.00000 0.00000 0.00313 D79 -3.08221 0.00000 -0.00001 -0.00001 -0.00002 -3.08223 D80 0.05956 -0.00000 -0.00001 -0.00001 -0.00002 0.05954 D81 0.07056 -0.00000 -0.00001 -0.00001 -0.00002 0.07054 D82 -3.07086 -0.00000 -0.00001 -0.00002 -0.00002 -3.07088 D83 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 -0.00000 -0.00000 -0.00000 0.00801 D85 0.00257 -0.00000 -0.00000 -0.00000 -0.00000 0.00256 D86 -3.13376 0.00000 -0.00000 -0.00000 -0.00000 -3.13376 D87 3.13914 0.00000 -0.00000 0.00000 0.00000 3.13914 D88 -0.00134 0.00000 -0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D90 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 -0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00000 0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 -0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 -0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 0.00000 3.13886 D98 -0.00204 0.00000 -0.00000 0.00000 0.00000 -0.00204 D99 0.00127 -0.00000 0.00000 -0.00000 -0.00000 0.00127 D100 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.013174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196453 5.350186 7.723162 2 9 0 -0.349442 7.412025 1.489280 3 9 0 2.971399 10.154754 4.811133 4 8 0 2.745323 5.923760 5.047994 5 1 0 1.798635 5.737163 4.995732 6 7 0 5.143335 6.097620 1.608024 7 7 0 4.904021 8.155726 2.515009 8 7 0 4.750551 7.200113 3.456643 9 7 0 1.891744 7.720057 8.748354 10 7 0 -0.117110 9.163174 15.934882 11 6 0 5.137803 7.444181 1.428353 12 6 0 4.891394 5.983102 2.897804 13 6 0 4.430261 7.545456 4.817259 14 6 0 2.935068 7.315246 5.140264 15 6 0 2.024676 8.095434 4.133448 16 6 0 1.202127 7.392410 3.247969 17 6 0 0.435211 8.101038 2.335403 18 6 0 0.406689 9.497941 2.326274 19 6 0 1.253115 10.175411 3.178924 20 6 0 2.059718 9.487337 4.041068 21 6 0 2.584433 7.837524 6.475202 22 6 0 2.216610 7.116233 7.597412 23 6 0 1.753640 5.498227 9.345099 24 6 0 1.639257 6.840775 9.727414 25 6 0 1.264653 7.316666 11.067936 26 6 0 1.062203 6.429262 12.132869 27 6 0 0.706587 6.900057 13.386408 28 6 0 0.548774 8.276653 13.592379 29 6 0 0.751117 9.173230 12.534595 30 6 0 1.106024 8.692035 11.285535 31 6 0 0.181524 8.766095 14.884553 32 1 0 5.317179 7.915516 0.471501 33 1 0 4.802897 5.067307 3.463998 34 1 0 1.185819 6.309764 3.205642 35 1 0 -0.324370 9.998845 1.692557 36 1 0 2.602157 8.914916 6.603879 37 1 0 1.589025 4.616059 9.948807 38 1 0 1.185023 5.360338 11.995460 39 1 0 0.551839 6.208743 14.207460 40 1 0 0.628645 10.238494 12.697452 41 1 0 1.264250 9.377138 10.460277 42 1 0 4.686270 8.593314 4.959627 43 1 0 5.020476 6.926677 5.497958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042305 0.000000 3 F 5.671361 5.439233 0.000000 4 O 2.790478 4.945397 4.243645 0.000000 5 H 2.783322 4.440114 4.574337 0.966317 0.000000 6 N 6.829179 5.649103 5.606920 4.196914 4.774256 7 N 6.505908 5.404081 3.606012 4.007201 4.652619 8 N 5.305547 5.470408 3.705391 2.860492 3.636321 9 N 2.600030 7.603417 4.753432 4.200945 4.245316 10 N 9.344720 14.553210 11.587059 11.713738 11.622075 11 C 7.256788 5.487678 4.845999 4.597548 5.175920 12 C 5.563036 5.611785 4.974926 3.038497 3.745257 13 C 4.272398 5.825703 2.989439 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521125 16 C 5.018637 2.345366 3.633778 2.788992 2.479988 17 C 6.300565 1.344003 4.096247 4.175561 3.811061 18 C 7.038006 2.371358 3.630932 5.064755 4.817362 19 C 6.694982 3.613777 2.370029 4.878180 4.826637 20 C 5.540084 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800697 2.878962 2.392760 2.686601 22 C 1.770634 6.631847 4.191141 2.863749 2.974100 23 C 1.687803 8.354608 6.612339 4.430533 4.356157 24 C 2.559170 8.494004 6.076749 4.895024 4.861293 25 C 3.990340 9.714168 7.079217 6.353918 6.296954 26 C 4.679363 10.781677 8.433988 7.299580 7.208332 27 C 6.057570 11.954873 9.447634 8.639372 8.540980 28 C 6.762157 12.167144 9.300896 9.130577 9.050607 29 C 6.313046 11.238864 8.095982 8.401494 8.350946 30 C 5.004747 9.986162 6.894713 7.018373 6.983738 31 C 8.186202 13.474004 10.544458 10.555086 10.467963 32 H 8.300990 5.779271 5.417496 5.614786 6.131398 33 H 5.001405 5.995315 5.572366 2.734258 3.438096 34 H 4.727596 2.553019 4.533193 2.444446 1.976826 35 H 8.020772 2.594916 4.540035 6.106414 5.794830 36 H 3.758284 6.093418 2.210764 3.374654 3.651014 37 H 2.421034 9.118041 7.680091 5.202410 5.082692 38 H 4.390401 10.814057 8.819984 7.142776 7.036668 39 H 6.744479 12.806729 10.474552 9.422759 9.307675 40 H 7.148226 11.600375 8.227366 9.033906 8.997074 41 H 4.957534 9.324401 5.952468 6.588793 6.587581 42 H 4.934997 6.228736 2.323989 3.301757 4.061692 43 H 3.925807 6.718712 3.884704 2.526783 3.470942 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011833 6.936729 6.036996 0.000000 10 N 15.566913 14.363833 13.537141 7.600281 0.000000 11 C 1.358507 1.319762 2.079302 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800283 14.323525 13 C 3.592200 2.428422 1.439835 4.682740 12.120113 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482751 3.303574 2.947890 4.632055 12.041643 16 C 4.460832 3.850181 3.559752 5.553121 12.877645 17 C 5.168094 4.472752 4.548737 6.587304 13.652070 18 C 5.874852 4.697144 5.042508 6.827106 13.622799 19 C 5.850634 4.224811 4.600172 6.120062 12.869212 20 C 5.188312 3.491719 3.579599 5.030908 12.095721 21 C 5.767553 4.600529 3.769623 2.379251 9.926794 22 C 6.743594 5.842392 4.855292 1.339705 8.896607 23 C 8.468272 7.977301 6.822888 2.304714 7.768963 24 C 8.874420 8.025370 7.009410 1.339942 6.856459 25 C 10.296611 9.332823 8.372386 2.436479 5.385724 26 C 11.293272 10.499689 9.459123 3.716078 4.829116 27 C 12.611859 11.721027 10.725853 4.856804 3.506407 28 C 13.018562 11.903400 11.024836 5.057464 2.591648 29 C 12.171316 10.893761 10.114241 4.212881 3.509397 30 C 10.802088 9.572593 8.763559 2.828319 4.830575 31 C 14.422433 13.254439 12.406669 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437892 33 H 2.149903 3.232512 2.133460 6.590623 14.018044 34 H 4.273092 4.208274 3.682803 5.762718 13.110039 35 H 6.717328 5.604426 6.058030 7.738754 14.268326 36 H 6.273222 4.753294 4.178665 2.555611 9.722328 37 H 9.186773 8.875798 7.669470 3.341785 7.708453 38 H 11.140496 10.560496 9.434466 4.075711 5.628158 39 H 13.410443 12.627179 11.584130 5.820761 3.487140 40 H 12.669045 11.238279 10.564772 4.851115 3.491908 41 H 10.206122 8.824231 8.120629 2.463807 5.650243 42 H 4.203646 2.493001 2.050390 4.788153 11.993891 43 H 3.979199 3.228329 2.077160 4.580774 11.845932 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318211 3.260437 1.546910 0.000000 15 C 4.175311 3.769195 2.560646 1.565626 0.000000 16 C 4.336268 3.964777 3.592623 2.567064 1.398178 17 C 4.834105 4.965835 4.735895 3.838490 2.399875 18 C 5.235230 5.726546 5.119212 4.367540 2.801926 19 C 5.061118 5.558018 4.437912 3.854396 2.415104 20 C 4.524972 4.648130 3.161146 2.586977 1.395406 21 C 5.669665 4.643138 2.498231 1.475729 2.421499 22 C 6.833609 5.524923 3.579627 2.567754 3.604819 23 C 8.826900 7.186669 5.644181 4.730535 5.829258 24 C 9.026535 7.612855 5.691739 4.790218 5.745883 25 C 10.389375 9.037849 7.010305 6.158538 7.019348 26 C 11.499010 10.007407 8.130673 7.293087 8.227589 27 C 12.764280 11.329794 9.365501 8.552041 9.422503 28 C 13.027499 11.768290 9.623061 8.834984 9.575098 29 C 12.065705 10.962963 8.703047 7.930818 8.565213 30 C 10.722706 9.592778 7.362322 6.557843 7.235483 31 C 14.400746 13.176118 10.995096 10.229279 10.928553 32 H 1.081618 3.130889 4.450751 5.275616 4.927758 33 H 3.147307 1.080318 2.848051 3.369255 4.163679 34 H 4.479267 3.732661 3.827616 2.795287 2.180165 35 H 6.035846 6.692011 6.195917 5.450901 3.885735 36 H 5.947994 5.250822 2.899896 2.193614 2.666095 37 H 9.653509 7.905130 6.556429 5.676224 6.790747 38 H 11.473038 9.843392 8.175137 7.340165 8.366421 39 H 13.633156 12.115732 10.247186 9.440242 10.354447 40 H 12.455251 11.502717 9.154353 8.424729 8.937773 41 H 10.015806 9.048019 6.724755 5.945213 6.499983 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104055 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538915 4.671887 4.971233 4.254829 2.987007 22 C 4.474718 5.641982 6.060795 5.459847 4.277187 23 C 6.408361 7.592675 8.189988 7.755533 6.643751 24 C 6.517560 7.594723 7.959688 7.358779 6.286143 25 C 7.820584 8.806836 9.050455 8.391012 7.397352 26 C 8.938047 9.958830 10.296398 9.707895 8.707703 27 C 10.162476 11.119385 11.365101 10.734029 9.790830 28 C 10.402671 11.258919 11.332999 10.608555 9.745576 29 C 9.466581 10.260259 10.219290 9.422577 8.599482 30 C 8.142526 8.994673 9.022579 8.242524 7.350125 31 C 11.761749 12.569321 12.581601 11.838760 11.028553 32 H 4.991600 5.228973 5.482442 5.380881 5.081681 33 H 4.291656 5.436352 6.344412 6.226952 5.233995 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843336 3.890897 2.681399 37 H 7.263542 8.452235 9.128729 8.766444 7.671524 38 H 8.980434 10.069278 10.546028 10.045938 9.003863 39 H 11.042390 12.022484 12.328928 11.741161 10.787882 40 H 9.885434 10.581975 10.399953 9.539199 8.805974 41 H 7.480667 8.266154 8.179976 7.324989 6.469246 42 H 4.063396 5.019999 5.105655 4.178575 2.922636 43 H 4.456360 5.692586 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025744 4.730217 3.019366 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216392 4.264839 2.794077 29 C 6.470039 5.545691 4.968258 3.756249 2.421082 30 C 5.104429 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596848 7.812233 9.863206 10.017689 11.360723 33 H 4.654356 5.288865 6.638600 7.237692 8.683240 34 H 3.870425 4.582637 6.218838 6.559047 7.926900 35 H 6.000511 7.045093 9.117844 8.853709 9.880123 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941249 38 H 6.210317 4.846665 2.714176 2.746280 2.166531 39 H 8.159178 6.876608 5.058825 4.653252 3.404733 40 H 6.950264 6.187128 5.913884 4.624603 3.405423 41 H 4.471478 3.770235 4.065596 2.666618 2.148207 42 H 2.699242 3.903703 6.116555 5.923468 7.116793 43 H 2.778301 3.507892 5.245301 5.415562 6.729261 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502051 13.750765 13.965155 12.959514 11.630999 33 H 9.539237 10.890039 11.444718 10.749477 9.379870 34 H 8.928883 10.209120 10.590505 9.768202 8.424148 35 H 11.120460 12.141315 12.055459 10.926487 9.786676 36 H 6.254572 7.324995 7.311833 6.218237 4.919959 37 H 2.887105 4.220480 5.268557 5.306242 4.316679 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323004 9.471834 9.578286 8.555810 7.269458 43 H 7.741924 8.990995 9.345491 8.531629 7.206627 31 32 33 34 35 31 C 0.000000 32 H 15.324311 0.000000 33 H 12.863406 4.163150 0.000000 34 H 11.976609 5.207888 3.833236 0.000000 35 H 13.259124 6.136637 7.331229 4.263732 0.000000 36 H 8.628510 6.780576 5.431961 4.510083 5.818981 37 H 6.600414 10.705366 7.251575 6.964301 10.039977 38 H 4.577451 12.506209 9.271500 8.840945 11.399290 39 H 2.671262 14.638924 11.610183 11.020533 13.105549 40 H 2.674189 13.298589 11.376389 10.287848 11.048683 41 H 4.595639 10.878337 8.946763 7.876843 8.932141 42 H 10.900769 4.582655 3.831870 4.532573 6.144572 43 H 10.719473 5.131385 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611538 2.214940 0.000000 39 H 8.327162 4.663531 2.452276 0.000000 40 H 6.540508 6.331600 4.959713 4.304058 0.000000 41 H 4.107974 4.799474 4.300900 4.958593 2.480097 42 H 2.674046 7.092489 8.497871 10.406830 8.890719 43 H 3.320305 6.076501 7.705948 9.815272 9.060300 41 42 43 41 H 0.000000 42 H 6.525469 0.000000 43 H 6.688692 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940987094 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000002 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 4.05D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2120 404. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000846 0.000000145 0.000000180 2 9 -0.000001167 -0.000001344 0.000000584 3 9 -0.000001269 -0.000000040 -0.000000518 4 8 0.000000004 0.000000040 0.000000117 5 1 0.000000114 -0.000000334 0.000000251 6 7 -0.000000766 0.000000286 -0.000000477 7 7 -0.000001194 0.000000354 -0.000000702 8 7 -0.000000678 0.000000346 -0.000000581 9 7 0.000000350 0.000000139 -0.000000093 10 7 0.000001589 0.000000333 0.000000351 11 6 -0.000001187 0.000000301 -0.000000665 12 6 -0.000000453 0.000000337 -0.000000406 13 6 -0.000000543 0.000000455 -0.000000499 14 6 -0.000000185 -0.000000042 -0.000000048 15 6 -0.000000767 -0.000000262 0.000000002 16 6 -0.000000793 -0.000000728 0.000000234 17 6 -0.000001243 -0.000001093 0.000000323 18 6 -0.000001541 -0.000000948 0.000000205 19 6 -0.000001654 -0.000000712 -0.000000090 20 6 -0.000001176 -0.000000306 -0.000000143 21 6 -0.000000159 0.000000018 -0.000000222 22 6 0.000000356 0.000000078 0.000000126 23 6 0.000001233 0.000000165 0.000000345 24 6 0.000000887 0.000000113 0.000000258 25 6 0.000001032 0.000000229 0.000000235 26 6 0.000001536 0.000000263 0.000000379 27 6 0.000001704 0.000000304 0.000000438 28 6 0.000001324 0.000000267 0.000000290 29 6 0.000000810 0.000000198 0.000000154 30 6 0.000000684 0.000000159 0.000000123 31 6 0.000001474 0.000000292 0.000000309 32 1 -0.000001571 0.000000222 -0.000000759 33 1 -0.000000044 0.000000405 -0.000000328 34 1 -0.000000476 -0.000000701 0.000000360 35 1 -0.000001925 -0.000001319 0.000000314 36 1 -0.000000477 0.000000097 -0.000000270 37 1 0.000001524 0.000000151 0.000000459 38 1 0.000001800 0.000000259 0.000000468 39 1 0.000002069 0.000000335 0.000000520 40 1 0.000000525 0.000000188 0.000000053 41 1 0.000000258 0.000000128 0.000000001 42 1 -0.000000725 0.000000526 -0.000000708 43 1 -0.000000125 0.000000694 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000024 Search for a local minimum. Step number 81 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 81 DE= 2.14D-11 DEPred=-1.01D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00075 0.00274 0.00421 0.00467 0.00643 Eigenvalues --- 0.01163 0.01507 0.01568 0.01696 0.01805 Eigenvalues --- 0.01839 0.01882 0.01962 0.02050 0.02076 Eigenvalues --- 0.02093 0.02103 0.02139 0.02145 0.02180 Eigenvalues --- 0.02190 0.02197 0.02212 0.02223 0.02307 Eigenvalues --- 0.02393 0.02413 0.02487 0.02490 0.02525 Eigenvalues --- 0.02635 0.03494 0.04363 0.04758 0.05042 Eigenvalues --- 0.05533 0.06372 0.06561 0.07141 0.07318 Eigenvalues --- 0.07782 0.08374 0.09356 0.11970 0.12764 Eigenvalues --- 0.15246 0.15739 0.15825 0.15947 0.15952 Eigenvalues --- 0.15991 0.16005 0.16006 0.16041 0.16164 Eigenvalues --- 0.16253 0.16467 0.18907 0.21105 0.22035 Eigenvalues --- 0.22626 0.22981 0.23069 0.23605 0.23706 Eigenvalues --- 0.23881 0.24284 0.24727 0.24810 0.24950 Eigenvalues --- 0.25077 0.25261 0.25735 0.25899 0.26422 Eigenvalues --- 0.27594 0.29081 0.32329 0.33529 0.34302 Eigenvalues --- 0.34339 0.34819 0.34967 0.35240 0.35329 Eigenvalues --- 0.35368 0.35396 0.35450 0.35572 0.35759 Eigenvalues --- 0.35836 0.35986 0.36272 0.37005 0.40353 Eigenvalues --- 0.40752 0.41026 0.41451 0.42014 0.42497 Eigenvalues --- 0.43348 0.44394 0.44874 0.45617 0.45796 Eigenvalues --- 0.46458 0.46665 0.46794 0.47408 0.49061 Eigenvalues --- 0.49468 0.51282 0.51704 0.52382 0.52505 Eigenvalues --- 0.53719 0.54524 0.55307 0.56407 0.57043 Eigenvalues --- 0.60115 0.66813 1.27016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-6.97852486D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.50571337D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95860 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 -0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 -0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 -0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 -0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94745 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 -0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 -0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D5 -2.86982 0.00000 0.00000 0.00001 0.00001 -2.86982 D6 -0.77012 0.00000 0.00000 0.00001 0.00001 -0.77011 D7 1.29464 -0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 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0.00000 0.00000 0.00948 D27 -3.08130 -0.00000 0.00000 -0.00000 -0.00000 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 -0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 -0.00000 -0.00000 -3.07159 D38 1.16781 0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 -0.00000 0.00000 0.00000 0.00000 -0.04701 D40 -3.12787 -0.00000 0.00000 0.00000 0.00000 -3.12787 D41 1.99656 0.00000 0.00000 0.00000 0.00000 1.99656 D42 -1.08429 0.00000 0.00000 0.00000 0.00000 -1.08429 D43 -2.17980 0.00000 0.00000 0.00000 0.00000 -2.17980 D44 1.02253 0.00000 0.00000 0.00000 0.00000 1.02253 D45 0.09482 0.00000 0.00000 -0.00000 -0.00000 0.09482 D46 -3.03372 0.00000 0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96088 -0.00000 0.00000 -0.00000 -0.00000 -1.96088 D48 1.19376 0.00000 0.00000 -0.00000 -0.00000 1.19376 D49 2.22410 0.00000 0.00000 -0.00000 -0.00000 2.22410 D50 -0.90444 0.00000 0.00000 -0.00000 -0.00000 -0.90444 D51 -3.10619 -0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 -0.00000 0.00000 -0.00000 -0.00000 -0.03186 D53 -0.02331 -0.00000 0.00000 0.00000 0.00000 -0.02331 D54 3.05102 0.00000 0.00000 -0.00000 -0.00000 3.05102 D55 0.06023 0.00000 0.00000 0.00000 0.00000 0.06023 D56 -3.12382 0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 0.00000 0.00000 0.00000 0.00000 -3.02156 D58 0.07757 0.00000 0.00000 0.00000 0.00000 0.07757 D59 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00002 0.00002 0.07056 D82 -3.07088 0.00000 0.00000 0.00002 0.00002 -3.07085 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00256 D86 -3.13376 -0.00000 0.00000 0.00000 0.00000 -3.13375 D87 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00204 0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00127 -0.00000 0.00000 -0.00000 -0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.879119D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196452 5.350186 7.723160 2 9 0 -0.349451 7.412038 1.489293 3 9 0 2.971414 10.154753 4.811133 4 8 0 2.745324 5.923760 5.047994 5 1 0 1.798636 5.737166 4.995730 6 7 0 5.143331 6.097610 1.608021 7 7 0 4.904021 8.155718 2.515004 8 7 0 4.750552 7.200106 3.456640 9 7 0 1.891749 7.720058 8.748353 10 7 0 -0.117122 9.163172 15.934878 11 6 0 5.137800 7.444171 1.428348 12 6 0 4.891393 5.983094 2.897802 13 6 0 4.430266 7.545452 4.817256 14 6 0 2.935074 7.315245 5.140264 15 6 0 2.024681 8.095437 4.133451 16 6 0 1.202126 7.392417 3.247976 17 6 0 0.435208 8.101047 2.335413 18 6 0 0.406690 9.497950 2.326286 19 6 0 1.253121 10.175417 3.178932 20 6 0 2.059727 9.487340 4.041073 21 6 0 2.584442 7.837524 6.475202 22 6 0 2.216615 7.116234 7.597412 23 6 0 1.753637 5.498228 9.345096 24 6 0 1.639259 6.840776 9.727412 25 6 0 1.264653 7.316666 11.067935 26 6 0 1.062224 6.429263 12.132872 27 6 0 0.706606 6.900059 13.386411 28 6 0 0.548769 8.276652 13.592376 29 6 0 0.751090 9.173228 12.534587 30 6 0 1.106001 8.692034 11.285528 31 6 0 0.181515 8.766094 14.884550 32 1 0 5.317174 7.915504 0.471495 33 1 0 4.802895 5.067301 3.463997 34 1 0 1.185814 6.309771 3.205647 35 1 0 -0.324371 9.998857 1.692573 36 1 0 2.602170 8.914916 6.603880 37 1 0 1.589015 4.616060 9.948803 38 1 0 1.185064 5.360342 11.995467 39 1 0 0.551874 6.208745 14.207467 40 1 0 0.628599 10.238491 12.697439 41 1 0 1.264210 9.377135 10.460265 42 1 0 4.686278 8.593309 4.959621 43 1 0 5.020482 6.926672 5.497954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042298 0.000000 3 F 5.671361 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783323 4.440110 4.574337 0.966317 0.000000 6 N 6.829178 5.649112 5.606921 4.196912 4.774251 7 N 6.505908 5.404083 3.606012 4.007199 4.652614 8 N 5.305547 5.470412 3.705391 2.860491 3.636318 9 N 2.600030 7.603408 4.753433 4.200944 4.245317 10 N 9.344720 14.553191 11.587061 11.713736 11.622074 11 C 7.256787 5.487683 4.846000 4.597545 5.175915 12 C 5.563035 5.611793 4.974926 3.038496 3.745254 13 C 4.272400 5.825704 2.989438 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522380 3.618717 2.365658 2.464122 2.521123 16 C 5.018632 2.345366 3.633778 2.788992 2.479984 17 C 6.300558 1.344003 4.096247 4.175561 3.811057 18 C 7.038001 2.371358 3.630932 5.064755 4.817359 19 C 6.694978 3.613777 2.370029 4.878181 4.826636 20 C 5.540082 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800695 2.878963 2.392759 2.686602 22 C 1.770633 6.631841 4.191142 2.863748 2.974102 23 C 1.687803 8.354598 6.612340 4.430532 4.356157 24 C 2.559170 8.493994 6.076750 4.895023 4.861294 25 C 3.990339 9.714155 7.079219 6.353917 6.296954 26 C 4.679363 10.781672 8.433988 7.299579 7.208336 27 C 6.057570 11.954866 9.447634 8.639371 8.540983 28 C 6.762156 12.167127 9.300898 9.130576 9.050607 29 C 6.313046 11.238839 8.095985 8.401493 8.350942 30 C 5.004747 9.986138 6.894716 7.018372 6.983734 31 C 8.186201 13.473986 10.544460 10.555084 10.467963 32 H 8.300989 5.779276 5.417498 5.614784 6.131392 33 H 5.001404 5.995325 5.572366 2.734258 3.438095 34 H 4.727591 2.553018 4.533193 2.444447 1.976822 35 H 8.020765 2.594916 4.540035 6.106414 5.794826 36 H 3.758284 6.093416 2.210764 3.374654 3.651015 37 H 2.421034 9.118029 7.680091 5.202409 5.082691 38 H 4.390400 10.814060 8.819982 7.142775 7.036675 39 H 6.744478 12.806727 10.474552 9.422759 9.307679 40 H 7.148226 11.600343 8.227370 9.033905 8.997068 41 H 4.957533 9.324369 5.952472 6.588792 6.587574 42 H 4.935000 6.228736 2.323986 3.301758 4.061691 43 H 3.925811 6.718715 3.884702 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011833 6.936730 6.036997 0.000000 10 N 15.566915 14.363839 13.537145 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524450 12 C 1.319137 2.206125 1.346571 6.800283 14.323528 13 C 3.592200 2.428422 1.439835 4.682743 12.120118 14 C 4.340020 3.387498 2.478671 3.777659 11.369011 15 C 4.482755 3.303575 2.947892 4.632051 12.041638 16 C 4.460838 3.850183 3.559755 5.553115 12.877634 17 C 5.168102 4.472755 4.548741 6.587296 13.652055 18 C 5.874860 4.697147 5.042512 6.827098 13.622784 19 C 5.850641 4.224814 4.600176 6.120056 12.869202 20 C 5.188316 3.491721 3.579601 5.030904 12.095716 21 C 5.767553 4.600529 3.769623 2.379251 9.926795 22 C 6.743594 5.842392 4.855292 1.339705 8.896608 23 C 8.468271 7.977302 6.822889 2.304714 7.768962 24 C 8.874420 8.025371 7.009412 1.339942 6.856458 25 C 10.296611 9.332826 8.372389 2.436479 5.385724 26 C 11.293269 10.499688 9.459121 3.716077 4.829116 27 C 12.611857 11.721027 10.725852 4.856804 3.506407 28 C 13.018563 11.903404 11.024840 5.057465 2.591648 29 C 12.171321 10.893769 10.114249 4.212882 3.509397 30 C 10.802093 9.572601 8.763566 2.828320 4.830575 31 C 14.422435 13.254444 12.406674 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437897 33 H 2.149903 3.232512 2.133460 6.590623 14.018045 34 H 4.273098 4.208275 3.682806 5.762712 13.110029 35 H 6.717339 5.604430 6.058034 7.738744 14.268306 36 H 6.273222 4.753295 4.178665 2.555612 9.722330 37 H 9.186773 8.875799 7.669472 3.341785 7.708452 38 H 11.140488 10.560490 9.434459 4.075710 5.628158 39 H 13.410438 12.627176 11.584126 5.820760 3.487140 40 H 12.669053 11.238290 10.564784 4.851117 3.491907 41 H 10.206130 8.824243 8.120641 2.463809 5.650243 42 H 4.203646 2.493001 2.050390 4.788157 11.993900 43 H 3.979198 3.228329 2.077160 4.580777 11.845939 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318211 3.260437 1.546909 0.000000 15 C 4.175313 3.769199 2.560646 1.565626 0.000000 16 C 4.336272 3.964783 3.592624 2.567064 1.398178 17 C 4.834110 4.965842 4.735897 3.838490 2.399875 18 C 5.235236 5.726553 5.119213 4.367540 2.801926 19 C 5.061124 5.558023 4.437912 3.854396 2.415104 20 C 4.524975 4.648133 3.161146 2.586977 1.395406 21 C 5.669665 4.643137 2.498231 1.475729 2.421497 22 C 6.833609 5.524923 3.579629 2.567754 3.604816 23 C 8.826900 7.186669 5.644184 4.730535 5.829254 24 C 9.026535 7.612856 5.691742 4.790218 5.745879 25 C 10.389377 9.037849 7.010309 6.158537 7.019343 26 C 11.499008 10.007403 8.130672 7.293085 8.227587 27 C 12.764279 11.329792 9.365501 8.552040 9.422501 28 C 13.027502 11.768292 9.623066 8.834984 9.575093 29 C 12.065712 10.962969 8.703056 7.930819 8.565205 30 C 10.722712 9.592783 7.362332 6.557844 7.235475 31 C 14.400750 13.176121 10.995101 10.229279 10.928548 32 H 1.081618 3.130889 4.450751 5.275616 4.927759 33 H 3.147307 1.080318 2.848051 3.369255 4.163682 34 H 4.479269 3.732667 3.827618 2.795288 2.180166 35 H 6.035854 6.692019 6.195919 5.450901 3.885735 36 H 5.947994 5.250822 2.899895 2.193614 2.666094 37 H 9.653509 7.905131 6.556433 5.676224 6.790742 38 H 11.473032 9.843384 8.175131 7.340163 8.366421 39 H 13.633153 12.115728 10.247183 9.440241 10.354446 40 H 12.455261 11.502726 9.154366 8.424730 8.937763 41 H 10.015816 9.048028 6.724770 5.945215 6.499972 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769078 1.092975 2.151246 3.493237 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381835 1.366510 0.000000 21 C 3.538913 4.671884 4.971230 4.254827 2.987006 22 C 4.474713 5.641976 6.060790 5.459843 4.277184 23 C 6.408354 7.592667 8.189979 7.755527 6.643747 24 C 6.517552 7.594714 7.959678 7.358772 6.286140 25 C 7.820575 8.806825 9.050443 8.391004 7.397348 26 C 8.938043 9.958826 10.296393 9.707891 8.707701 27 C 10.162471 11.119379 11.365094 10.734024 9.790828 28 C 10.402661 11.258905 11.332985 10.608545 9.745571 29 C 9.466566 10.260239 10.219270 9.422563 8.599476 30 C 8.142511 8.994653 9.022558 8.242509 7.350118 31 C 11.761738 12.569307 12.581586 11.838750 11.028548 32 H 4.991602 5.228978 5.482448 5.380887 5.081684 33 H 4.291663 5.436360 6.344420 6.226958 5.233998 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942108 4.855709 4.843333 3.890894 2.681398 37 H 7.263534 8.452225 9.128719 8.766437 7.671520 38 H 8.980436 10.069280 10.546030 10.045938 9.003863 39 H 11.042388 12.022482 12.328926 11.741159 10.787881 40 H 9.885415 10.581949 10.399926 9.539181 8.805966 41 H 7.480647 8.266127 8.179948 7.324970 6.469236 42 H 4.063396 5.019999 5.105654 4.178574 2.922634 43 H 4.456362 5.692588 6.161009 5.488644 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025743 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470041 5.545691 4.968257 3.756249 2.421082 30 C 5.104430 4.161588 3.792770 2.477750 1.401482 31 C 8.795080 7.743775 6.620881 5.694553 4.223811 32 H 6.596848 7.812233 9.863206 10.017690 11.360725 33 H 4.654355 5.288864 6.638599 7.237691 8.683240 34 H 3.870424 4.582633 6.218831 6.559040 7.926892 35 H 6.000508 7.045087 9.117834 8.853698 9.880109 36 H 1.085194 2.090698 4.461842 3.871138 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941249 38 H 6.210315 4.846664 2.714176 2.746280 2.166531 39 H 8.159177 6.876607 5.058825 4.653252 3.404733 40 H 6.950266 6.187129 5.913883 4.624603 3.405423 41 H 4.471481 3.770236 4.065596 2.666618 2.148207 42 H 2.699243 3.903706 6.116560 5.923473 7.116799 43 H 2.778301 3.507894 5.245305 5.415566 6.729266 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502049 13.750765 13.965158 12.959521 11.631005 33 H 9.539232 10.890036 11.444718 10.749482 9.379875 34 H 8.928880 10.209115 10.590495 9.768188 8.424133 35 H 11.120454 12.141306 12.055442 10.926461 9.786651 36 H 6.254571 7.324995 7.311834 6.218240 4.919962 37 H 2.887105 4.220480 5.268555 5.306240 4.316677 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323004 9.471836 9.578293 8.555823 7.269472 43 H 7.741922 8.990995 9.345498 8.531642 7.206641 31 32 33 34 35 31 C 0.000000 32 H 15.324315 0.000000 33 H 12.863407 4.163150 0.000000 34 H 11.976598 5.207889 3.833243 0.000000 35 H 13.259105 6.136646 7.331238 4.263732 0.000000 36 H 8.628511 6.780576 5.431961 4.510081 5.818978 37 H 6.600412 10.705366 7.251575 6.964293 10.039964 38 H 4.577451 12.506203 9.271491 8.840948 11.399292 39 H 2.671262 14.638922 11.610177 11.020532 13.105545 40 H 2.674189 13.298598 11.376397 10.287830 11.048649 41 H 4.595639 10.878346 8.946772 7.876824 8.932108 42 H 10.900777 4.582655 3.831870 4.532574 6.144572 43 H 10.719480 5.131385 2.764342 4.509980 7.244770 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611536 2.214942 0.000000 39 H 8.327161 4.663532 2.452276 0.000000 40 H 6.540512 6.331598 4.959713 4.304058 0.000000 41 H 4.107979 4.799472 4.300900 4.958593 2.480097 42 H 2.674046 7.092495 8.497865 10.406829 8.890737 43 H 3.320304 6.076508 7.705939 9.815268 9.060318 41 42 43 41 H 0.000000 42 H 6.525489 0.000000 43 H 6.688713 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169512 0.0584900 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4942311873 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000017 0.000010 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3021. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1779 1290. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3021. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2436 2003. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000874 0.000000108 0.000000224 2 9 -0.000001179 -0.000001340 0.000000596 3 9 -0.000001227 0.000000019 -0.000000442 4 8 0.000000087 -0.000000027 0.000000057 5 1 0.000000124 -0.000000304 0.000000300 6 7 -0.000000764 0.000000289 -0.000000563 7 7 -0.000001143 0.000000288 -0.000000686 8 7 -0.000000715 0.000000422 -0.000000549 9 7 0.000000427 0.000000162 0.000000026 10 7 0.000001601 0.000000337 0.000000369 11 6 -0.000001219 0.000000274 -0.000000650 12 6 -0.000000403 0.000000379 -0.000000435 13 6 -0.000000484 0.000000418 -0.000000511 14 6 -0.000000340 0.000000002 -0.000000159 15 6 -0.000000812 -0.000000335 -0.000000059 16 6 -0.000000764 -0.000000653 0.000000239 17 6 -0.000001163 -0.000000960 0.000000360 18 6 -0.000001602 -0.000001041 0.000000214 19 6 -0.000001659 -0.000000766 -0.000000121 20 6 -0.000001234 -0.000000383 -0.000000209 21 6 -0.000000181 0.000000114 -0.000000137 22 6 0.000000242 0.000000083 0.000000028 23 6 0.000001178 0.000000132 0.000000339 24 6 0.000000826 0.000000125 0.000000245 25 6 0.000001026 0.000000195 0.000000235 26 6 0.000001527 0.000000244 0.000000427 27 6 0.000001657 0.000000389 0.000000417 28 6 0.000001305 0.000000288 0.000000348 29 6 0.000000806 0.000000150 0.000000242 30 6 0.000000669 0.000000211 0.000000137 31 6 0.000001512 0.000000236 0.000000152 32 1 -0.000001561 0.000000212 -0.000000757 33 1 -0.000000047 0.000000390 -0.000000320 34 1 -0.000000466 -0.000000697 0.000000361 35 1 -0.000001887 -0.000001326 0.000000305 36 1 -0.000000465 0.000000094 -0.000000236 37 1 0.000001576 0.000000152 0.000000476 38 1 0.000001808 0.000000267 0.000000460 39 1 0.000002072 0.000000334 0.000000498 40 1 0.000000555 0.000000173 0.000000042 41 1 0.000000298 0.000000133 -0.000000005 42 1 -0.000000745 0.000000529 -0.000000679 43 1 -0.000000111 0.000000684 -0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000027 Search for a local minimum. Step number 82 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 82 DE= -5.46D-12 DEPred=-1.88D-12 R= 2.90D+00 Trust test= 2.90D+00 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00072 0.00282 0.00403 0.00471 0.00640 Eigenvalues --- 0.01173 0.01518 0.01556 0.01696 0.01805 Eigenvalues --- 0.01822 0.01846 0.01963 0.02053 0.02075 Eigenvalues --- 0.02096 0.02108 0.02138 0.02145 0.02181 Eigenvalues --- 0.02189 0.02199 0.02212 0.02223 0.02354 Eigenvalues --- 0.02401 0.02426 0.02487 0.02494 0.02531 Eigenvalues --- 0.02614 0.03493 0.04348 0.04769 0.05045 Eigenvalues --- 0.05536 0.06370 0.06567 0.07121 0.07323 Eigenvalues --- 0.07790 0.08373 0.09360 0.12026 0.12765 Eigenvalues --- 0.15286 0.15736 0.15845 0.15949 0.15955 Eigenvalues --- 0.15992 0.16005 0.16006 0.16043 0.16166 Eigenvalues --- 0.16253 0.16476 0.18954 0.21026 0.22036 Eigenvalues --- 0.22638 0.22976 0.23051 0.23637 0.23718 Eigenvalues --- 0.23890 0.24283 0.24712 0.24823 0.24954 Eigenvalues --- 0.25053 0.25263 0.25728 0.25901 0.26418 Eigenvalues --- 0.27589 0.29083 0.32287 0.33560 0.34304 Eigenvalues --- 0.34353 0.34819 0.34969 0.35238 0.35331 Eigenvalues --- 0.35369 0.35400 0.35453 0.35574 0.35749 Eigenvalues --- 0.35840 0.35988 0.36260 0.36979 0.40344 Eigenvalues --- 0.40671 0.40951 0.41486 0.42004 0.42497 Eigenvalues --- 0.43349 0.44425 0.44880 0.45613 0.45927 Eigenvalues --- 0.46478 0.46667 0.46800 0.47508 0.49020 Eigenvalues --- 0.49511 0.51288 0.51674 0.52383 0.52439 Eigenvalues --- 0.53739 0.54551 0.55351 0.56489 0.57088 Eigenvalues --- 0.60107 0.66901 1.27027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.12939318D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.19987601D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18949 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 -0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 -0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 -0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 -0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 -0.00000 0.00000 0.00000 0.00000 1.94745 A50 2.09993 0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06980 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 0.00000 0.00000 0.00001 0.00001 3.13409 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77011 -0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 -0.00000 0.00000 0.00000 0.00000 0.00259 D9 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D10 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D11 3.13668 -0.00000 0.00000 0.00000 0.00000 3.13668 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10613 -0.00000 0.00000 -0.00000 -0.00000 -3.10613 D14 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D15 -3.13328 0.00000 0.00000 -0.00000 -0.00000 -3.13328 D16 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D17 -3.13540 -0.00000 0.00000 -0.00000 -0.00000 -3.13540 D18 3.10391 0.00000 0.00000 0.00000 0.00000 3.10391 D19 -0.03817 0.00000 0.00000 0.00000 0.00000 -0.03817 D20 1.78261 0.00000 0.00000 0.00001 0.00001 1.78261 D21 -0.33255 0.00000 0.00000 0.00001 0.00001 -0.33254 D22 -2.41130 0.00000 0.00000 0.00001 0.00001 -2.41129 D23 -1.31030 -0.00000 0.00000 0.00001 0.00001 -1.31029 D24 2.85773 -0.00000 0.00000 0.00001 0.00001 2.85774 D25 0.77898 0.00000 0.00000 0.00001 0.00001 0.77899 D26 0.00948 -0.00000 0.00000 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D63 -3.10828 0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09827 -0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08473 -0.00000 0.00000 -0.00000 -0.00000 0.08473 D72 -3.11445 -0.00000 0.00000 -0.00000 -0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00585 0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 -0.00001 -0.00001 -3.12785 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 -3.08220 -0.00000 0.00000 -0.00008 -0.00008 -3.08228 D80 0.05957 -0.00000 0.00000 -0.00008 -0.00008 0.05949 D81 0.07056 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-0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 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 0.000049 0.000004 NO Predicted change in Energy=-1.125463D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196471 5.350185 7.723167 2 9 0 -0.349445 7.411994 1.489285 3 9 0 2.971380 10.154755 4.811129 4 8 0 2.745337 5.923759 5.047999 5 1 0 1.798650 5.737155 4.995735 6 7 0 5.143338 6.097638 1.608020 7 7 0 4.904018 8.155742 2.515008 8 7 0 4.750551 7.200128 3.456641 9 7 0 1.891745 7.720056 8.748355 10 7 0 -0.117111 9.163179 15.934880 11 6 0 5.137801 7.444200 1.428351 12 6 0 4.891398 5.983118 2.897800 13 6 0 4.430261 7.545469 4.817257 14 6 0 2.935071 7.315247 5.140266 15 6 0 2.024672 8.095426 4.133449 16 6 0 1.202128 7.392395 3.247973 17 6 0 0.435205 8.101014 2.335406 18 6 0 0.406673 9.497917 2.326273 19 6 0 1.253095 10.175395 3.178920 20 6 0 2.059704 9.487330 4.041067 21 6 0 2.584434 7.837524 6.475203 22 6 0 2.216616 7.116232 7.597414 23 6 0 1.753655 5.498226 9.345103 24 6 0 1.639262 6.840774 9.727415 25 6 0 1.264654 7.316665 11.067937 26 6 0 1.062140 6.429258 12.132855 27 6 0 0.706524 6.900055 13.386393 28 6 0 0.548774 8.276655 13.592379 29 6 0 0.751179 9.173235 12.534609 30 6 0 1.106087 8.692039 11.285550 31 6 0 0.181523 8.766099 14.884552 32 1 0 5.317176 7.915537 0.471499 33 1 0 4.802904 5.067322 3.463992 34 1 0 1.185828 6.309749 3.205647 35 1 0 -0.324388 9.998815 1.692554 36 1 0 2.602152 8.914917 6.603878 37 1 0 1.589049 4.616057 9.948812 38 1 0 1.184906 5.360330 11.995434 39 1 0 0.551725 6.208737 14.207433 40 1 0 0.628756 10.238504 12.697477 41 1 0 1.264360 9.377145 10.460303 42 1 0 4.686261 8.593329 4.959623 43 1 0 5.020484 6.926695 5.497956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042302 0.000000 3 F 5.671361 5.439234 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783324 4.440111 4.574338 0.966317 0.000000 6 N 6.829182 5.649096 5.606916 4.196916 4.774254 7 N 6.505911 5.404085 3.606011 4.007206 4.652621 8 N 5.305550 5.470405 3.705389 2.860494 3.636320 9 N 2.600030 7.603415 4.753432 4.200944 4.245317 10 N 9.344722 14.553207 11.587054 11.713736 11.622077 11 C 7.256792 5.487679 4.845996 4.597552 5.175921 12 C 5.563039 5.611776 4.974923 3.038496 3.745253 13 C 4.272400 5.825702 2.989439 2.349926 3.198004 14 C 3.328419 4.911931 2.858751 1.407391 1.950055 15 C 4.522382 3.618717 2.365658 2.464122 2.521125 16 C 5.018635 2.345366 3.633778 2.788993 2.479986 17 C 6.300563 1.344003 4.096247 4.175562 3.811059 18 C 7.038006 2.371358 3.630932 5.064755 4.817361 19 C 6.694982 3.613777 2.370029 4.878181 4.826637 20 C 5.540084 4.077083 1.367335 3.766038 3.878576 21 C 2.809766 5.800698 2.878963 2.392759 2.686603 22 C 1.770633 6.631846 4.191142 2.863748 2.974102 23 C 1.687803 8.354604 6.612340 4.430532 4.356158 24 C 2.559170 8.494000 6.076749 4.895023 4.861294 25 C 3.990340 9.714164 7.079217 6.353917 6.296955 26 C 4.679365 10.781647 8.433990 7.299579 7.208324 27 C 6.057572 11.954846 9.447635 8.639371 8.540973 28 C 6.762158 12.167140 9.300893 9.130576 9.050610 29 C 6.313047 11.238885 8.095975 8.401494 8.350957 30 C 5.004748 9.986186 6.894707 7.018373 6.983750 31 C 8.186203 13.474001 10.544454 10.555084 10.467966 32 H 8.300994 5.779276 5.417494 5.614791 6.131401 33 H 5.001407 5.995302 5.572363 2.734254 3.438088 34 H 4.727594 2.553018 4.533193 2.444446 1.976823 35 H 8.020772 2.594916 4.540035 6.106415 5.794829 36 H 3.758284 6.093420 2.210764 3.374654 3.651015 37 H 2.421033 9.118038 7.680091 5.202408 5.082692 38 H 4.390403 10.814006 8.819991 7.142776 7.036652 39 H 6.744480 12.806686 10.474555 9.422758 9.307663 40 H 7.148227 11.600414 8.227356 9.033905 8.997090 41 H 4.957535 9.324449 5.952458 6.588793 6.587602 42 H 4.934999 6.228735 2.323988 3.301757 4.061691 43 H 3.925811 6.718711 3.884704 2.526783 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011834 6.936730 6.036997 0.000000 10 N 15.566913 14.363831 13.537140 7.600280 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524445 12 C 1.319137 2.206125 1.346571 6.800284 14.323526 13 C 3.592200 2.428422 1.439835 4.682742 12.120112 14 C 4.340020 3.387501 2.478672 3.777659 11.369009 15 C 4.482748 3.303577 2.947888 4.632055 12.041641 16 C 4.460827 3.850185 3.559750 5.553119 12.877643 17 C 5.168087 4.472755 4.548734 6.587303 13.652068 18 C 5.874843 4.697144 5.042504 6.827105 13.622797 19 C 5.850626 4.224809 4.600168 6.120063 12.869209 20 C 5.188307 3.491719 3.579596 5.030907 12.095718 21 C 5.767553 4.600530 3.769622 2.379251 9.926792 22 C 6.743595 5.842393 4.855293 1.339705 8.896607 23 C 8.468276 7.977304 6.822891 2.304714 7.768965 24 C 8.874423 8.025372 7.009413 1.339942 6.856459 25 C 10.296614 9.332825 8.372389 2.436479 5.385724 26 C 11.293286 10.499703 9.459139 3.716079 4.829115 27 C 12.611871 11.721038 10.725865 4.856805 3.506407 28 C 13.018563 11.903399 11.024837 5.057464 2.591648 29 C 12.171307 10.893750 10.114230 4.212879 3.509397 30 C 10.802079 9.572581 8.763547 2.828316 4.830575 31 C 14.422434 13.254437 12.406669 6.455384 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437890 33 H 2.149902 3.232512 2.133461 6.590624 14.018046 34 H 4.273089 4.208279 3.682801 5.762716 13.110038 35 H 6.717318 5.604425 6.058025 7.738754 14.268325 36 H 6.273220 4.753293 4.178664 2.555611 9.722325 37 H 9.186777 8.875800 7.669472 3.341786 7.708458 38 H 11.140520 10.560521 9.434494 4.075715 5.628156 39 H 13.410461 12.627196 11.584150 5.820762 3.487139 40 H 12.669029 11.238258 10.564752 4.851112 3.491908 41 H 10.206104 8.824208 8.120604 2.463803 5.650242 42 H 4.203646 2.492999 2.050390 4.788153 11.993889 43 H 3.979200 3.228328 2.077160 4.580777 11.845933 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517520 0.000000 14 C 4.318213 3.260435 1.546910 0.000000 15 C 4.175311 3.769190 2.560646 1.565627 0.000000 16 C 4.336270 3.964770 3.592622 2.567064 1.398178 17 C 4.834105 4.965827 4.735894 3.838490 2.399874 18 C 5.235226 5.726536 5.119211 4.367540 2.801925 19 C 5.061113 5.558009 4.437910 3.854396 2.415104 20 C 4.524969 4.648124 3.161145 2.586977 1.395405 21 C 5.669665 4.643137 2.498231 1.475729 2.421500 22 C 6.833610 5.524923 3.579628 2.567754 3.604819 23 C 8.826903 7.186673 5.644184 4.730535 5.829257 24 C 9.026537 7.612858 5.691742 4.790218 5.745882 25 C 10.389377 9.037852 7.010308 6.158537 7.019347 26 C 11.499023 10.007422 8.130691 7.293089 8.227581 27 C 12.764290 11.329808 9.365515 8.552042 9.422495 28 C 13.027499 11.768293 9.623062 8.834983 9.575097 29 C 12.065695 10.962954 8.703034 7.930815 8.565218 30 C 10.722696 9.592768 7.362308 6.557840 7.235489 31 C 14.400745 13.176120 10.995096 10.229277 10.928551 32 H 1.081618 3.130889 4.450750 5.275618 4.927759 33 H 3.147307 1.080318 2.848052 3.369251 4.163671 34 H 4.479269 3.732654 3.827616 2.795287 2.180166 35 H 6.035841 6.692000 6.195915 5.450902 3.885735 36 H 5.947993 5.250820 2.899895 2.193614 2.666097 37 H 9.653512 7.905133 6.556431 5.676224 6.790746 38 H 11.473062 9.843419 8.175169 7.340171 8.366408 39 H 13.633173 12.115753 10.247209 9.440245 10.354435 40 H 12.455233 11.502700 9.154329 8.424724 8.937782 41 H 10.015787 9.047999 6.724725 5.945208 6.499997 42 H 3.740892 3.332627 1.088033 2.175499 2.830994 43 H 4.104054 2.769081 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671888 4.971234 4.254831 2.987008 22 C 4.474717 5.641981 6.060796 5.459847 4.277187 23 C 6.408358 7.592672 8.189986 7.755532 6.643750 24 C 6.517557 7.594720 7.959686 7.358778 6.286143 25 C 7.820581 8.806832 9.050452 8.391010 7.397351 26 C 8.938029 9.958807 10.296376 9.707881 8.707696 27 C 10.162460 11.119364 11.365081 10.734016 9.790823 28 C 10.402669 11.258916 11.332997 10.608553 9.745573 29 C 9.466592 10.260276 10.219307 9.422588 8.599486 30 C 8.142540 8.994692 9.022598 8.242536 7.350130 31 C 11.761746 12.569318 12.581599 11.838758 11.028550 32 H 4.991603 5.228976 5.482440 5.380877 5.081679 33 H 4.291645 5.436340 6.344401 6.226943 5.233988 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142869 1.089472 2.174608 3.385413 36 H 3.942112 4.855714 4.843338 3.890899 2.681401 37 H 7.263539 8.452233 9.128728 8.766444 7.671523 38 H 8.980404 10.069238 10.545993 10.045916 9.003853 39 H 11.042365 12.022451 12.328897 11.741140 10.787871 40 H 9.885455 10.582006 10.399984 9.539219 8.805982 41 H 7.480696 8.266194 8.180016 7.325016 6.469259 42 H 4.063395 5.019998 5.105653 4.178573 2.922634 43 H 4.456360 5.692586 6.161007 5.488642 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552255 1.470987 0.000000 26 C 6.025747 4.730219 3.019367 2.507699 1.400912 27 C 7.222877 5.986602 4.403821 3.776458 2.420808 28 C 7.415588 6.329920 5.216394 4.264840 2.794078 29 C 6.470035 5.545689 4.968260 3.756249 2.421082 30 C 5.104425 4.161586 3.792773 2.477750 1.401482 31 C 8.795077 7.743775 6.620883 5.694553 4.223811 32 H 6.596849 7.812235 9.863210 10.017691 11.360725 33 H 4.654354 5.288864 6.638603 7.237695 8.683244 34 H 3.870426 4.582637 6.218835 6.559044 7.926898 35 H 6.000513 7.045094 9.117843 8.853708 9.880121 36 H 1.085194 2.090698 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941252 38 H 6.210324 4.846669 2.714175 2.746282 2.166532 39 H 8.159181 6.876610 5.058826 4.653253 3.404733 40 H 6.950257 6.187126 5.913886 4.624603 3.405423 41 H 4.471471 3.770232 4.065599 2.666618 2.148208 42 H 2.699241 3.903704 6.116558 5.923470 7.116795 43 H 2.778301 3.507894 5.245306 5.415568 6.729266 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429734 2.452039 3.716600 32 H 12.502062 13.750775 13.965154 12.959504 11.630990 33 H 9.539253 10.890054 11.444721 10.749469 9.379861 34 H 8.928865 10.209104 10.590503 9.768215 8.424162 35 H 11.120435 12.141292 12.055458 10.926509 9.786700 36 H 6.254576 7.324997 7.311831 6.218231 4.919953 37 H 2.887105 4.220482 5.268561 5.306247 4.316684 38 H 1.084695 2.129406 3.385240 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323023 9.471850 9.578285 8.555792 7.269439 43 H 7.741952 8.991018 9.345494 8.531612 7.206608 31 32 33 34 35 31 C 0.000000 32 H 15.324309 0.000000 33 H 12.863409 4.163150 0.000000 34 H 11.976607 5.207893 3.833224 0.000000 35 H 13.259123 6.136633 7.331216 4.263732 0.000000 36 H 8.628507 6.780574 5.431959 4.510084 5.818984 37 H 6.600418 10.705370 7.251578 6.964298 10.039976 38 H 4.577450 12.506231 9.271529 8.840914 11.399248 39 H 2.671262 14.638940 11.610205 11.020507 13.105512 40 H 2.674189 13.298571 11.376373 10.287871 11.048722 41 H 4.595638 10.878318 8.946744 7.876873 8.932190 42 H 10.900767 4.582653 3.831872 4.532572 6.144570 43 H 10.719474 5.131383 2.764347 4.509977 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611547 2.214935 0.000000 39 H 8.327166 4.663532 2.452275 0.000000 40 H 6.540498 6.331606 4.959713 4.304058 0.000000 41 H 4.107962 4.799480 4.300901 4.958592 2.480097 42 H 2.674044 7.092491 8.497906 10.406856 8.890688 43 H 3.320304 6.076505 7.705997 9.815308 9.060268 41 42 43 41 H 0.000000 42 H 6.525431 0.000000 43 H 6.688652 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554065 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941934834 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000069 -0.000041 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2539. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2613 2479. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2539. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 1710 222. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 6 cycles NFock= 6 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000805 0.000000149 0.000000296 2 9 -0.000001182 -0.000001362 0.000000535 3 9 -0.000001268 -0.000000067 -0.000000512 4 8 0.000000161 0.000000017 -0.000000008 5 1 0.000000019 -0.000000314 0.000000291 6 7 -0.000000770 0.000000304 -0.000000616 7 7 -0.000001193 0.000000234 -0.000000739 8 7 -0.000000653 0.000000322 -0.000000591 9 7 0.000000385 0.000000094 -0.000000071 10 7 0.000001618 0.000000317 0.000000300 11 6 -0.000001179 0.000000367 -0.000000671 12 6 -0.000000413 0.000000450 -0.000000296 13 6 -0.000000607 0.000000404 -0.000000421 14 6 -0.000000315 0.000000158 -0.000000136 15 6 -0.000000645 -0.000000562 0.000000180 16 6 -0.000000823 -0.000000604 0.000000164 17 6 -0.000001185 -0.000000983 0.000000371 18 6 -0.000001533 -0.000001102 0.000000166 19 6 -0.000001713 -0.000000633 -0.000000109 20 6 -0.000001137 -0.000000267 -0.000000111 21 6 -0.000000174 -0.000000019 -0.000000331 22 6 0.000000329 0.000000140 0.000000235 23 6 0.000001206 0.000000200 0.000000230 24 6 0.000000806 0.000000107 0.000000384 25 6 0.000001054 0.000000271 0.000000189 26 6 0.000001566 0.000000262 0.000000253 27 6 0.000001691 0.000000351 0.000000452 28 6 0.000001364 0.000000182 0.000000179 29 6 0.000000790 0.000000239 0.000000181 30 6 0.000000717 0.000000004 0.000000004 31 6 0.000001379 0.000000384 0.000000562 32 1 -0.000001559 0.000000206 -0.000000797 33 1 -0.000000062 0.000000375 -0.000000282 34 1 -0.000000504 -0.000000717 0.000000396 35 1 -0.000001957 -0.000001327 0.000000326 36 1 -0.000000482 0.000000131 -0.000000244 37 1 0.000001563 0.000000153 0.000000466 38 1 0.000001836 0.000000259 0.000000447 39 1 0.000002073 0.000000330 0.000000554 40 1 0.000000515 0.000000203 0.000000069 41 1 0.000000261 0.000000136 -0.000000016 42 1 -0.000000676 0.000000549 -0.000000712 43 1 -0.000000108 0.000000658 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000044 Search for a local minimum. Step number 83 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 83 DE= 1.64D-11 DEPred=-1.13D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00074 0.00281 0.00411 0.00467 0.00635 Eigenvalues --- 0.01165 0.01510 0.01566 0.01696 0.01804 Eigenvalues --- 0.01841 0.01878 0.01963 0.02053 0.02075 Eigenvalues --- 0.02090 0.02104 0.02138 0.02146 0.02181 Eigenvalues --- 0.02188 0.02197 0.02211 0.02223 0.02336 Eigenvalues --- 0.02397 0.02425 0.02487 0.02492 0.02526 Eigenvalues --- 0.02631 0.03491 0.04361 0.04754 0.05045 Eigenvalues --- 0.05533 0.06357 0.06565 0.07144 0.07309 Eigenvalues --- 0.07784 0.08371 0.09366 0.11965 0.12765 Eigenvalues --- 0.15260 0.15723 0.15846 0.15948 0.15953 Eigenvalues --- 0.15991 0.16005 0.16006 0.16040 0.16167 Eigenvalues --- 0.16254 0.16470 0.18937 0.21077 0.22032 Eigenvalues --- 0.22648 0.22970 0.23032 0.23639 0.23737 Eigenvalues --- 0.23895 0.24289 0.24716 0.24812 0.24958 Eigenvalues --- 0.25067 0.25251 0.25726 0.25902 0.26373 Eigenvalues --- 0.27546 0.29063 0.32278 0.33545 0.34333 Eigenvalues --- 0.34389 0.34826 0.34968 0.35237 0.35332 Eigenvalues --- 0.35369 0.35397 0.35451 0.35571 0.35759 Eigenvalues --- 0.35834 0.35988 0.36278 0.37023 0.40357 Eigenvalues --- 0.40831 0.40853 0.41504 0.41964 0.42495 Eigenvalues --- 0.43313 0.44365 0.44824 0.45616 0.45802 Eigenvalues --- 0.46487 0.46667 0.46815 0.47389 0.49032 Eigenvalues --- 0.49504 0.51305 0.51701 0.52353 0.52411 Eigenvalues --- 0.53755 0.54449 0.55331 0.56342 0.57062 Eigenvalues --- 0.60127 0.66869 1.26989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.94867560D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48131 0.51869 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18949 -0.00000 -0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 -0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 -0.00000 -0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 -0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 -0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 -0.00000 -0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 -0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 -0.00000 0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 -0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 -0.00000 0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 -0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 -0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 -0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 -0.00000 -0.00000 0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 -0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 -0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 -0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 -0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 -0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 -0.00000 0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 -0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 -0.00000 0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 -0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 -0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 -0.00000 0.00000 0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 -0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 -0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 0.00000 1.87790 A17 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 -0.00000 -0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 -0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 -0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 -0.00000 -0.00000 -0.00000 -0.00000 1.95210 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0.00000 0.00000 0.07757 D59 3.14013 -0.00000 -0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 -0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 -0.00000 -0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09826 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 -0.00000 -0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 -0.00000 -0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 -0.00000 -0.00000 -0.00000 -0.00000 -0.04511 D71 0.08473 0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 0.00000 0.00000 -0.00000 -0.00000 -3.11445 D73 -3.06971 0.00000 -0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 0.00000 -0.00000 -0.00000 -0.00000 0.01430 D75 0.00585 -0.00000 0.00000 0.00000 0.00000 0.00585 D76 3.13683 -0.00000 -0.00000 0.00000 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D95 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 -0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 -0.00000 0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 -0.00000 0.00000 -0.00000 -0.00203 D99 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D100 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 -0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 -0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.002233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196458 5.350186 7.723163 2 9 0 -0.349443 7.412017 1.489281 3 9 0 2.971393 10.154755 4.811132 4 8 0 2.745327 5.923760 5.047995 5 1 0 1.798639 5.737161 4.995731 6 7 0 5.143338 6.097622 1.608024 7 7 0 4.904020 8.155729 2.515008 8 7 0 4.750552 7.200117 3.456643 9 7 0 1.891743 7.720057 8.748353 10 7 0 -0.117108 9.163175 15.934882 11 6 0 5.137803 7.444184 1.428352 12 6 0 4.891398 5.983105 2.897805 13 6 0 4.430261 7.545461 4.817259 14 6 0 2.935069 7.315247 5.140264 15 6 0 2.024675 8.095432 4.133448 16 6 0 1.202128 7.392407 3.247970 17 6 0 0.435209 8.101032 2.335404 18 6 0 0.406683 9.497935 2.326275 19 6 0 1.253107 10.175407 3.178925 20 6 0 2.059713 9.487336 4.041069 21 6 0 2.584433 7.837524 6.475201 22 6 0 2.216611 7.116233 7.597412 23 6 0 1.753644 5.498227 9.345099 24 6 0 1.639258 6.840775 9.727414 25 6 0 1.264653 7.316666 11.067936 26 6 0 1.062185 6.429260 12.132864 27 6 0 0.706570 6.900056 13.386404 28 6 0 0.548775 8.276653 13.592379 29 6 0 0.751134 9.173231 12.534599 30 6 0 1.106041 8.692036 11.285539 31 6 0 0.181525 8.766096 14.884553 32 1 0 5.317179 7.915518 0.471500 33 1 0 4.802901 5.067311 3.463999 34 1 0 1.185822 6.309761 3.205642 35 1 0 -0.324378 9.998837 1.692559 36 1 0 2.602155 8.914917 6.603878 37 1 0 1.589031 4.616058 9.948807 38 1 0 1.184990 5.360336 11.995452 39 1 0 0.551807 6.208741 14.207452 40 1 0 0.628675 10.238497 12.697459 41 1 0 1.264279 9.377140 10.460283 42 1 0 4.686267 8.593319 4.959625 43 1 0 5.020478 6.926683 5.497958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042304 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783324 4.440112 4.574337 0.966317 0.000000 6 N 6.829179 5.649104 5.606921 4.196914 4.774254 7 N 6.505908 5.404081 3.606014 4.007202 4.652617 8 N 5.305547 5.470407 3.705392 2.860492 3.636319 9 N 2.600030 7.603416 4.753432 4.200944 4.245317 10 N 9.344721 14.553210 11.587057 11.713737 11.622077 11 C 7.256788 5.487679 4.846001 4.597548 5.175919 12 C 5.563035 5.611785 4.974927 3.038496 3.745255 13 C 4.272398 5.825702 2.989439 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522382 3.618717 2.365658 2.464122 2.521124 16 C 5.018636 2.345366 3.633778 2.788992 2.479987 17 C 6.300563 1.344003 4.096247 4.175561 3.811059 18 C 7.038005 2.371358 3.630932 5.064755 4.817360 19 C 6.694981 3.613777 2.370029 4.878180 4.826636 20 C 5.540083 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800697 2.878962 2.392759 2.686602 22 C 1.770633 6.631846 4.191141 2.863749 2.974102 23 C 1.687803 8.354606 6.612339 4.430532 4.356158 24 C 2.559170 8.494003 6.076748 4.895024 4.861294 25 C 3.990340 9.714167 7.079217 6.353917 6.296955 26 C 4.679364 10.781668 8.433988 7.299580 7.208331 27 C 6.057571 11.954865 9.447633 8.639371 8.540979 28 C 6.762157 12.167143 9.300895 9.130577 9.050609 29 C 6.313046 11.238870 8.095979 8.401494 8.350950 30 C 5.004747 9.986168 6.894710 7.018373 6.983742 31 C 8.186202 13.474004 10.544456 10.555085 10.467965 32 H 8.300990 5.779273 5.417499 5.614787 6.131397 33 H 5.001403 5.995316 5.572367 2.734257 3.438095 34 H 4.727596 2.553018 4.533193 2.444446 1.976824 35 H 8.020770 2.594916 4.540035 6.106414 5.794828 36 H 3.758283 6.093418 2.210763 3.374654 3.651014 37 H 2.421034 9.118040 7.680090 5.202409 5.082693 38 H 4.390401 10.814042 8.819985 7.142776 7.036664 39 H 6.744479 12.806717 10.474552 9.422759 9.307673 40 H 7.148227 11.600386 8.227362 9.033905 8.997079 41 H 4.957534 9.324414 5.952465 6.588793 6.587587 42 H 4.934998 6.228735 2.323989 3.301758 4.061691 43 H 3.925808 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011833 6.936730 6.036996 0.000000 10 N 15.566912 14.363833 13.537140 7.600280 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524446 12 C 1.319137 2.206125 1.346571 6.800283 14.323524 13 C 3.592200 2.428422 1.439835 4.682741 12.120112 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482753 3.303575 2.947891 4.632054 12.041642 16 C 4.460833 3.850182 3.559752 5.553120 12.877645 17 C 5.168096 4.472753 4.548737 6.587303 13.652069 18 C 5.874855 4.697146 5.042509 6.827104 13.622797 19 C 5.850637 4.224813 4.600174 6.120060 12.869209 20 C 5.188314 3.491721 3.579600 5.030906 12.095719 21 C 5.767553 4.600529 3.769623 2.379251 9.926793 22 C 6.743594 5.842392 4.855292 1.339705 8.896607 23 C 8.468272 7.977301 6.822888 2.304714 7.768964 24 C 8.874420 8.025370 7.009411 1.339942 6.856459 25 C 10.296611 9.332824 8.372387 2.436479 5.385724 26 C 11.293275 10.499693 9.459127 3.716078 4.829116 27 C 12.611861 11.721030 10.725856 4.856804 3.506407 28 C 13.018561 11.903400 11.024836 5.057464 2.591648 29 C 12.171313 10.893759 10.114238 4.212880 3.509397 30 C 10.802085 9.572590 8.763555 2.828318 4.830575 31 C 14.422432 13.254439 12.406669 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437892 33 H 2.149903 3.232512 2.133460 6.590622 14.018042 34 H 4.273092 4.208274 3.682802 5.762717 13.110040 35 H 6.717332 5.604428 6.058031 7.738751 14.268323 36 H 6.273222 4.753295 4.178665 2.555611 9.722327 37 H 9.186772 8.875798 7.669470 3.341785 7.708455 38 H 11.140501 10.560503 9.434473 4.075712 5.628157 39 H 13.410447 12.627183 11.584135 5.820761 3.487140 40 H 12.669040 11.238274 10.564767 4.851115 3.491907 41 H 10.206117 8.824226 8.120622 2.463806 5.650242 42 H 4.203646 2.493001 2.050390 4.788154 11.993891 43 H 3.979198 3.228329 2.077160 4.580774 11.845930 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769196 2.560646 1.565626 0.000000 16 C 4.336269 3.964777 3.592622 2.567064 1.398178 17 C 4.834107 4.965836 4.735895 3.838490 2.399875 18 C 5.235233 5.726547 5.119212 4.367540 2.801926 19 C 5.061121 5.558019 4.437912 3.854396 2.415104 20 C 4.524975 4.648131 3.161146 2.586977 1.395406 21 C 5.669665 4.643137 2.498231 1.475729 2.421498 22 C 6.833609 5.524922 3.579627 2.567754 3.604818 23 C 8.826900 7.186669 5.644181 4.730535 5.829257 24 C 9.026535 7.612855 5.691740 4.790218 5.745882 25 C 10.389376 9.037848 7.010306 6.158537 7.019347 26 C 11.499013 10.007410 8.130678 7.293087 8.227586 27 C 12.764282 11.329797 9.365504 8.552041 9.422500 28 C 13.027499 11.768290 9.623061 8.834984 9.575097 29 C 12.065703 10.962960 8.703043 7.930817 8.565214 30 C 10.722703 9.592774 7.362318 6.557842 7.235484 31 C 14.400746 13.176117 10.995095 10.229278 10.928552 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369254 4.163679 34 H 4.479267 3.732661 3.827616 2.795287 2.180166 35 H 6.035850 6.692013 6.195917 5.450901 3.885735 36 H 5.947994 5.250822 2.899895 2.193614 2.666095 37 H 9.653508 7.905129 6.556430 5.676224 6.790746 38 H 11.473044 9.843398 8.175146 7.340167 8.366416 39 H 13.633160 12.115736 10.247192 9.440243 10.354443 40 H 12.455247 11.502711 9.154346 8.424727 8.937775 41 H 10.015802 9.048013 6.724746 5.945212 6.499986 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538915 4.671887 4.971232 4.254828 2.987007 22 C 4.474717 5.641981 6.060794 5.459846 4.277186 23 C 6.408359 7.592674 8.189985 7.755531 6.643749 24 C 6.517559 7.594721 7.959685 7.358776 6.286142 25 C 7.820583 8.806834 9.050452 8.391009 7.397350 26 C 8.938041 9.958823 10.296390 9.707889 8.707700 27 C 10.162471 11.119379 11.365094 10.734023 9.790827 28 C 10.402670 11.258917 11.332997 10.608552 9.745574 29 C 9.466584 10.260263 10.219293 9.422578 8.599482 30 C 8.142529 8.994677 9.022582 8.242525 7.350125 31 C 11.761748 12.569320 12.581599 11.838758 11.028551 32 H 4.991601 5.228976 5.482445 5.380885 5.081684 33 H 4.291656 5.436353 6.344414 6.226954 5.233995 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855712 4.843335 3.890896 2.681398 37 H 7.263540 8.452234 9.128727 8.766442 7.671522 38 H 8.980425 10.069266 10.546016 10.045929 9.003859 39 H 11.042383 12.022474 12.328918 11.741153 10.787878 40 H 9.885439 10.581983 10.399960 9.539203 8.805975 41 H 7.480674 8.266164 8.179985 7.324994 6.469248 42 H 4.063395 5.019998 5.105654 4.178574 2.922635 43 H 4.456360 5.692587 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025744 4.730218 3.019367 2.507698 1.400912 27 C 7.222876 5.986601 4.403821 3.776458 2.420808 28 C 7.415588 6.329919 5.216392 4.264839 2.794077 29 C 6.470038 5.545690 4.968259 3.756249 2.421082 30 C 5.104428 4.161587 3.792772 2.477750 1.401482 31 C 8.795078 7.743775 6.620882 5.694553 4.223811 32 H 6.596849 7.812234 9.863206 10.017690 11.360724 33 H 4.654355 5.288864 6.638599 7.237691 8.683240 34 H 3.870425 4.582638 6.218838 6.559046 7.926900 35 H 6.000510 7.045092 9.117842 8.853706 9.880119 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210319 4.846666 2.714176 2.746281 2.166531 39 H 8.159179 6.876608 5.058826 4.653252 3.404733 40 H 6.950262 6.187127 5.913884 4.624603 3.405423 41 H 4.471476 3.770234 4.065597 2.666618 2.148207 42 H 2.699242 3.903704 6.116557 5.923469 7.116794 43 H 2.778301 3.507892 5.245302 5.415563 6.729262 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502054 13.750768 13.965155 12.959512 11.630997 33 H 9.539239 10.890041 11.444717 10.749473 9.379866 34 H 8.928878 10.209116 10.590505 9.768206 8.424152 35 H 11.120450 12.141306 12.055456 10.926490 9.786680 36 H 6.254573 7.324995 7.311832 6.218235 4.919957 37 H 2.887105 4.220481 5.268558 5.306243 4.316680 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323010 9.471839 9.578286 8.555806 7.269454 43 H 7.741931 8.991001 9.345491 8.531623 7.206621 31 32 33 34 35 31 C 0.000000 32 H 15.324311 0.000000 33 H 12.863404 4.163150 0.000000 34 H 11.976609 5.207888 3.833235 0.000000 35 H 13.259121 6.136641 7.331231 4.263732 0.000000 36 H 8.628509 6.780576 5.431961 4.510083 5.818980 37 H 6.600415 10.705366 7.251574 6.964300 10.039974 38 H 4.577450 12.506215 9.271506 8.840937 11.399275 39 H 2.671262 14.638928 11.610187 11.020526 13.105536 40 H 2.674189 13.298585 11.376383 10.287855 11.048691 41 H 4.595639 10.878333 8.946757 7.876851 8.932151 42 H 10.900769 4.582655 3.831870 4.532572 6.144572 43 H 10.719472 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611541 2.214939 0.000000 39 H 8.327163 4.663532 2.452276 0.000000 40 H 6.540505 6.331602 4.959713 4.304058 0.000000 41 H 4.107970 4.799476 4.300900 4.958592 2.480097 42 H 2.674046 7.092490 8.497882 10.406838 8.890711 43 H 3.320305 6.076502 7.705961 9.815281 9.060290 41 42 43 41 H 0.000000 42 H 6.525460 0.000000 43 H 6.688680 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169514 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941263538 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1696 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2547 1762. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000842 0.000000096 0.000000256 2 9 -0.000001183 -0.000001347 0.000000591 3 9 -0.000001246 -0.000000001 -0.000000473 4 8 0.000000073 -0.000000023 0.000000056 5 1 0.000000099 -0.000000323 0.000000283 6 7 -0.000000774 0.000000298 -0.000000495 7 7 -0.000001169 0.000000334 -0.000000683 8 7 -0.000000694 0.000000370 -0.000000555 9 7 0.000000370 0.000000094 0.000000061 10 7 0.000001595 0.000000327 0.000000337 11 6 -0.000001201 0.000000260 -0.000000677 12 6 -0.000000424 0.000000358 -0.000000448 13 6 -0.000000473 0.000000446 -0.000000509 14 6 -0.000000295 0.000000010 -0.000000124 15 6 -0.000000762 -0.000000325 -0.000000010 16 6 -0.000000786 -0.000000707 0.000000232 17 6 -0.000001224 -0.000001066 0.000000319 18 6 -0.000001625 -0.000001047 0.000000168 19 6 -0.000001601 -0.000000595 -0.000000061 20 6 -0.000001184 -0.000000373 -0.000000166 21 6 -0.000000180 0.000000070 -0.000000122 22 6 0.000000304 0.000000096 0.000000061 23 6 0.000001185 0.000000184 0.000000324 24 6 0.000000872 0.000000147 0.000000195 25 6 0.000001031 0.000000197 0.000000224 26 6 0.000001542 0.000000263 0.000000346 27 6 0.000001690 0.000000228 0.000000394 28 6 0.000001327 0.000000256 0.000000263 29 6 0.000000830 0.000000240 0.000000095 30 6 0.000000682 0.000000143 0.000000104 31 6 0.000001444 0.000000336 0.000000420 32 1 -0.000001567 0.000000220 -0.000000756 33 1 -0.000000045 0.000000403 -0.000000324 34 1 -0.000000468 -0.000000707 0.000000365 35 1 -0.000001914 -0.000001311 0.000000291 36 1 -0.000000465 0.000000097 -0.000000254 37 1 0.000001570 0.000000188 0.000000444 38 1 0.000001816 0.000000287 0.000000477 39 1 0.000002070 0.000000334 0.000000536 40 1 0.000000529 0.000000200 0.000000065 41 1 0.000000275 0.000000126 0.000000014 42 1 -0.000000740 0.000000530 -0.000000690 43 1 -0.000000125 0.000000687 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002070 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000013 Search for a local minimum. Step number 84 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 84 DE= -2.77D-11 DEPred=-1.00D-11 R= 2.77D+00 Trust test= 2.77D+00 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00072 0.00278 0.00408 0.00468 0.00645 Eigenvalues --- 0.01161 0.01512 0.01566 0.01697 0.01805 Eigenvalues --- 0.01842 0.01848 0.01963 0.02053 0.02075 Eigenvalues --- 0.02091 0.02110 0.02138 0.02146 0.02181 Eigenvalues --- 0.02189 0.02198 0.02211 0.02223 0.02329 Eigenvalues --- 0.02396 0.02424 0.02488 0.02496 0.02528 Eigenvalues --- 0.02615 0.03496 0.04355 0.04762 0.05045 Eigenvalues --- 0.05533 0.06353 0.06565 0.07145 0.07316 Eigenvalues --- 0.07791 0.08372 0.09366 0.12034 0.12749 Eigenvalues --- 0.15270 0.15733 0.15843 0.15952 0.15953 Eigenvalues --- 0.15992 0.16005 0.16007 0.16051 0.16164 Eigenvalues --- 0.16258 0.16492 0.18963 0.21003 0.22034 Eigenvalues --- 0.22645 0.22979 0.23036 0.23647 0.23719 Eigenvalues --- 0.23893 0.24306 0.24725 0.24828 0.24964 Eigenvalues --- 0.25055 0.25265 0.25738 0.25900 0.26414 Eigenvalues --- 0.27588 0.29071 0.32298 0.33556 0.34344 Eigenvalues --- 0.34398 0.34817 0.34968 0.35236 0.35329 Eigenvalues --- 0.35368 0.35396 0.35450 0.35574 0.35773 Eigenvalues --- 0.35834 0.35991 0.36300 0.36981 0.40320 Eigenvalues --- 0.40785 0.41096 0.41416 0.42046 0.42499 Eigenvalues --- 0.43370 0.44436 0.44834 0.45619 0.45865 Eigenvalues --- 0.46458 0.46666 0.46795 0.47421 0.49125 Eigenvalues --- 0.49453 0.51330 0.51691 0.52394 0.52513 Eigenvalues --- 0.53790 0.54463 0.55310 0.56385 0.57097 Eigenvalues --- 0.60122 0.66924 1.27022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.04054569D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.21029450D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 -0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 -0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 -0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 -0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94746 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 -0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D5 -2.86982 0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 -0.00000 0.00000 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0.00948 D27 -3.08130 -0.00000 0.00000 -0.00000 -0.00000 -3.08130 D28 -0.00991 0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 0.00000 0.00000 0.00000 0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 0.00000 0.00000 0.00000 0.00000 -0.92082 D36 -0.95883 -0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 -0.00000 -0.00000 -3.07158 D38 1.16781 0.00000 0.00000 0.00000 0.00000 1.16781 D39 -0.04701 0.00000 0.00000 0.00000 0.00000 -0.04701 D40 -3.12787 -0.00000 0.00000 0.00000 0.00000 -3.12787 D41 1.99656 0.00000 0.00000 0.00000 0.00000 1.99656 D42 -1.08429 -0.00000 0.00000 0.00000 0.00000 -1.08429 D43 -2.17980 0.00000 0.00000 0.00000 0.00000 -2.17980 D44 1.02253 0.00000 0.00000 0.00000 0.00000 1.02253 D45 0.09482 0.00000 0.00000 -0.00000 -0.00000 0.09482 D46 -3.03372 0.00000 0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96088 -0.00000 0.00000 -0.00000 -0.00000 -1.96088 D48 1.19376 -0.00000 0.00000 -0.00000 -0.00000 1.19376 D49 2.22410 -0.00000 0.00000 -0.00000 -0.00000 2.22410 D50 -0.90444 0.00000 0.00000 -0.00000 -0.00000 -0.90444 D51 -3.10619 -0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 -0.00000 0.00000 -0.00000 -0.00000 -0.03186 D53 -0.02331 -0.00000 0.00000 0.00000 0.00000 -0.02331 D54 3.05102 0.00000 0.00000 0.00000 0.00000 3.05102 D55 0.06023 0.00000 0.00000 0.00000 0.00000 0.06023 D56 -3.12382 0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 -0.00000 0.00000 -0.00000 -0.00000 -3.02156 D58 0.07757 0.00000 0.00000 -0.00000 -0.00000 0.07757 D59 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 0.00000 0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09827 D65 0.09524 -0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 0.00000 0.00000 0.00000 0.00000 0.08473 D72 -3.11445 0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00585 -0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 0.00000 0.00000 0.00000 0.00000 -3.12784 D78 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D79 -3.08224 -0.00000 0.00000 0.00000 0.00000 -3.08224 D80 0.05953 -0.00000 0.00000 0.00000 0.00000 0.05953 D81 0.07052 0.00000 0.00000 0.00000 0.00000 0.07052 D82 -3.07089 0.00000 0.00000 0.00000 0.00000 -3.07089 D83 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D85 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13376 -0.00000 0.00000 -0.00000 -0.00000 -3.13376 D87 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00203 0.00000 0.00000 -0.00000 -0.00000 -0.00203 D99 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 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=-8.704555D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196459 5.350186 7.723163 2 9 0 -0.349445 7.412017 1.489285 3 9 0 2.971396 10.154754 4.811132 4 8 0 2.745329 5.923760 5.047996 5 1 0 1.798641 5.737161 4.995731 6 7 0 5.143338 6.097622 1.608023 7 7 0 4.904019 8.155729 2.515006 8 7 0 4.750552 7.200116 3.456642 9 7 0 1.891745 7.720057 8.748353 10 7 0 -0.117111 9.163175 15.934880 11 6 0 5.137802 7.444184 1.428351 12 6 0 4.891398 5.983105 2.897804 13 6 0 4.430262 7.545460 4.817258 14 6 0 2.935071 7.315246 5.140265 15 6 0 2.024676 8.095432 4.133449 16 6 0 1.202127 7.392407 3.247972 17 6 0 0.435207 8.101032 2.335407 18 6 0 0.406682 9.497935 2.326278 19 6 0 1.253107 10.175407 3.178926 20 6 0 2.059714 9.487336 4.041070 21 6 0 2.584435 7.837524 6.475202 22 6 0 2.216613 7.116233 7.597412 23 6 0 1.753644 5.498227 9.345099 24 6 0 1.639259 6.840775 9.727413 25 6 0 1.264653 7.316666 11.067935 26 6 0 1.062185 6.429260 12.132864 27 6 0 0.706569 6.900056 13.386403 28 6 0 0.548773 8.276653 13.592378 29 6 0 0.751133 9.173231 12.534598 30 6 0 1.106041 8.692036 11.285538 31 6 0 0.181523 8.766096 14.884552 32 1 0 5.317177 7.915518 0.471499 33 1 0 4.802902 5.067311 3.463998 34 1 0 1.185821 6.309761 3.205644 35 1 0 -0.324380 9.998837 1.692563 36 1 0 2.602157 8.914917 6.603878 37 1 0 1.589031 4.616058 9.948806 38 1 0 1.184990 5.360336 11.995451 39 1 0 0.551806 6.208741 14.207451 40 1 0 0.628674 10.238497 12.697458 41 1 0 1.264279 9.377140 10.460283 42 1 0 4.686269 8.593319 4.959623 43 1 0 5.020481 6.926683 5.497957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042302 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783324 4.440111 4.574337 0.966317 0.000000 6 N 6.829179 5.649106 5.606921 4.196914 4.774253 7 N 6.505908 5.404082 3.606013 4.007201 4.652617 8 N 5.305547 5.470408 3.705391 2.860492 3.636319 9 N 2.600030 7.603414 4.753432 4.200944 4.245317 10 N 9.344721 14.553205 11.587057 11.713737 11.622076 11 C 7.256788 5.487680 4.846000 4.597548 5.175918 12 C 5.563036 5.611787 4.974926 3.038496 3.745255 13 C 4.272399 5.825703 2.989439 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522381 3.618717 2.365658 2.464122 2.521124 16 C 5.018634 2.345366 3.633778 2.788992 2.479986 17 C 6.300562 1.344003 4.096247 4.175561 3.811058 18 C 7.038003 2.371358 3.630932 5.064755 4.817359 19 C 6.694980 3.613777 2.370029 4.878181 4.826636 20 C 5.540083 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800696 2.878962 2.392759 2.686602 22 C 1.770633 6.631845 4.191141 2.863749 2.974102 23 C 1.687803 8.354603 6.612339 4.430532 4.356158 24 C 2.559170 8.493999 6.076748 4.895024 4.861294 25 C 3.990340 9.714163 7.079217 6.353917 6.296955 26 C 4.679364 10.781664 8.433988 7.299579 7.208330 27 C 6.057571 11.954861 9.447634 8.639371 8.540979 28 C 6.762157 12.167138 9.300895 9.130577 9.050609 29 C 6.313046 11.238865 8.095980 8.401493 8.350950 30 C 5.004747 9.986164 6.894711 7.018373 6.983742 31 C 8.186202 13.473999 10.544456 10.555085 10.467965 32 H 8.300990 5.779275 5.417498 5.614787 6.131396 33 H 5.001404 5.995317 5.572366 2.734257 3.438094 34 H 4.727594 2.553018 4.533193 2.444447 1.976823 35 H 8.020768 2.594916 4.540035 6.106414 5.794827 36 H 3.758283 6.093417 2.210763 3.374654 3.651014 37 H 2.421033 9.118036 7.680090 5.202409 5.082692 38 H 4.390401 10.814038 8.819985 7.142776 7.036664 39 H 6.744479 12.806712 10.474553 9.422759 9.307672 40 H 7.148227 11.600381 8.227363 9.033905 8.997079 41 H 4.957534 9.324410 5.952465 6.588793 6.587587 42 H 4.934999 6.228735 2.323988 3.301758 4.061691 43 H 3.925810 6.718713 3.884703 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011833 6.936730 6.036997 0.000000 10 N 15.566913 14.363834 13.537141 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524447 12 C 1.319137 2.206125 1.346571 6.800283 14.323525 13 C 3.592200 2.428422 1.439835 4.682742 12.120113 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482753 3.303576 2.947891 4.632053 12.041641 16 C 4.460834 3.850183 3.559753 5.553118 12.877642 17 C 5.168097 4.472754 4.548738 6.587300 13.652065 18 C 5.874856 4.697146 5.042510 6.827102 13.622793 19 C 5.850638 4.224814 4.600174 6.120059 12.869206 20 C 5.188314 3.491721 3.579600 5.030905 12.095718 21 C 5.767553 4.600529 3.769623 2.379251 9.926793 22 C 6.743594 5.842392 4.855292 1.339705 8.896607 23 C 8.468272 7.977302 6.822889 2.304714 7.768964 24 C 8.874421 8.025371 7.009412 1.339942 6.856459 25 C 10.296611 9.332824 8.372387 2.436479 5.385724 26 C 11.293275 10.499694 9.459128 3.716078 4.829116 27 C 12.611862 11.721031 10.725857 4.856804 3.506407 28 C 13.018562 11.903401 11.024837 5.057464 2.591648 29 C 12.171314 10.893759 10.114239 4.212880 3.509397 30 C 10.802086 9.572591 8.763556 2.828318 4.830575 31 C 14.422433 13.254440 12.406670 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437893 33 H 2.149903 3.232512 2.133460 6.590622 14.018043 34 H 4.273094 4.208275 3.682803 5.762715 13.110037 35 H 6.717333 5.604429 6.058032 7.738749 14.268318 36 H 6.273222 4.753295 4.178665 2.555611 9.722328 37 H 9.186773 8.875798 7.669470 3.341785 7.708455 38 H 11.140501 10.560504 9.434474 4.075712 5.628158 39 H 13.410447 12.627184 11.584136 5.820761 3.487140 40 H 12.669041 11.238275 10.564768 4.851115 3.491908 41 H 10.206117 8.824226 8.120623 2.463806 5.650243 42 H 4.203646 2.493001 2.050390 4.788155 11.993893 43 H 3.979198 3.228329 2.077160 4.580776 11.845933 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769196 2.560646 1.565626 0.000000 16 C 4.336271 3.964778 3.592623 2.567064 1.398178 17 C 4.834108 4.965837 4.735896 3.838490 2.399875 18 C 5.235234 5.726548 5.119213 4.367540 2.801926 19 C 5.061122 5.558020 4.437912 3.854396 2.415104 20 C 4.524975 4.648131 3.161146 2.586977 1.395406 21 C 5.669665 4.643137 2.498231 1.475729 2.421498 22 C 6.833609 5.524923 3.579628 2.567754 3.604818 23 C 8.826900 7.186669 5.644182 4.730535 5.829256 24 C 9.026536 7.612856 5.691741 4.790218 5.745881 25 C 10.389376 9.037849 7.010307 6.158537 7.019346 26 C 11.499014 10.007410 8.130679 7.293087 8.227585 27 C 12.764283 11.329798 9.365506 8.552041 9.422499 28 C 13.027500 11.768291 9.623063 8.834984 9.575096 29 C 12.065703 10.962961 8.703044 7.930817 8.565212 30 C 10.722704 9.592775 7.362319 6.557842 7.235483 31 C 14.400747 13.176119 10.995097 10.229278 10.928551 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369254 4.163679 34 H 4.479268 3.732662 3.827617 2.795287 2.180166 35 H 6.035851 6.692014 6.195918 5.450901 3.885735 36 H 5.947994 5.250822 2.899895 2.193614 2.666095 37 H 9.653509 7.905130 6.556431 5.676224 6.790744 38 H 11.473045 9.843398 8.175147 7.340166 8.366415 39 H 13.633161 12.115737 10.247194 9.440242 10.354442 40 H 12.455248 11.502712 9.154347 8.424727 8.937773 41 H 10.015802 9.048014 6.724748 5.945212 6.499985 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538915 4.671886 4.971232 4.254828 2.987007 22 C 4.474716 5.641980 6.060793 5.459845 4.277185 23 C 6.408357 7.592671 8.189983 7.755529 6.643748 24 C 6.517556 7.594718 7.959683 7.358775 6.286141 25 C 7.820580 8.806831 9.050449 8.391007 7.397349 26 C 8.938039 9.958819 10.296386 9.707887 8.707699 27 C 10.162469 11.119375 11.365090 10.734021 9.790826 28 C 10.402668 11.258914 11.332993 10.608549 9.745572 29 C 9.466581 10.260259 10.219289 9.422575 8.599481 30 C 8.142527 8.994674 9.022579 8.242522 7.350124 31 C 11.761745 12.569316 12.581595 11.838755 11.028549 32 H 4.991602 5.228977 5.482447 5.380886 5.081684 33 H 4.291657 5.436353 6.344414 6.226954 5.233995 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843335 3.890896 2.681398 37 H 7.263538 8.452231 9.128724 8.766440 7.671521 38 H 8.980423 10.069262 10.546013 10.045927 9.003858 39 H 11.042380 12.022470 12.328914 11.741151 10.787877 40 H 9.885436 10.581979 10.399956 9.539200 8.805974 41 H 7.480672 8.266161 8.179981 7.324992 6.469247 42 H 4.063396 5.019998 5.105654 4.178574 2.922635 43 H 4.456361 5.692587 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025744 4.730218 3.019367 2.507698 1.400912 27 C 7.222876 5.986600 4.403821 3.776457 2.420808 28 C 7.415588 6.329919 5.216392 4.264839 2.794077 29 C 6.470038 5.545690 4.968259 3.756249 2.421082 30 C 5.104428 4.161586 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620882 5.694553 4.223811 32 H 6.596849 7.812234 9.863207 10.017690 11.360724 33 H 4.654355 5.288864 6.638599 7.237692 8.683240 34 H 3.870425 4.582636 6.218835 6.559044 7.926897 35 H 6.000509 7.045090 9.117839 8.853703 9.880115 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210319 4.846666 2.714176 2.746280 2.166531 39 H 8.159179 6.876608 5.058826 4.653252 3.404733 40 H 6.950262 6.187127 5.913884 4.624603 3.405423 41 H 4.471476 3.770234 4.065597 2.666618 2.148207 42 H 2.699242 3.903705 6.116558 5.923470 7.116795 43 H 2.778301 3.507893 5.245304 5.415565 6.729264 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502054 13.750768 13.965156 12.959513 11.630998 33 H 9.539240 10.890042 11.444718 10.749474 9.379867 34 H 8.928875 10.209113 10.590502 9.768203 8.424149 35 H 11.120446 12.141301 12.055451 10.926485 9.786675 36 H 6.254573 7.324996 7.311832 6.218235 4.919957 37 H 2.887105 4.220481 5.268558 5.306243 4.316680 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323011 9.471841 9.578288 8.555807 7.269455 43 H 7.741933 8.991003 9.345493 8.531625 7.206623 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863406 4.163150 0.000000 34 H 11.976606 5.207889 3.833236 0.000000 35 H 13.259116 6.136643 7.331231 4.263732 0.000000 36 H 8.628509 6.780576 5.431961 4.510082 5.818980 37 H 6.600415 10.705367 7.251575 6.964298 10.039970 38 H 4.577450 12.506215 9.271507 8.840934 11.399272 39 H 2.671262 14.638929 11.610188 11.020523 13.105532 40 H 2.674189 13.298585 11.376384 10.287852 11.048686 41 H 4.595639 10.878333 8.946758 7.876849 8.932147 42 H 10.900771 4.582655 3.831870 4.532573 6.144572 43 H 10.719474 5.131384 2.764343 4.509978 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611541 2.214939 0.000000 39 H 8.327163 4.663532 2.452276 0.000000 40 H 6.540505 6.331602 4.959713 4.304058 0.000000 41 H 4.107971 4.799476 4.300900 4.958592 2.480097 42 H 2.674046 7.092491 8.497883 10.406840 8.890712 43 H 3.320305 6.076504 7.705963 9.815283 9.060292 41 42 43 41 H 0.000000 42 H 6.525461 0.000000 43 H 6.688682 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169514 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941616862 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2489. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3356 2657. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3271 3176. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 1 cycles NFock= 1 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 0.000000856 0.000000114 0.000000209 2 9 -0.000001164 -0.000001360 0.000000551 3 9 -0.000001293 -0.000000007 -0.000000463 4 8 0.000000061 -0.000000031 0.000000048 5 1 0.000000123 -0.000000323 0.000000294 6 7 -0.000000726 0.000000277 -0.000000517 7 7 -0.000001186 0.000000303 -0.000000676 8 7 -0.000000685 0.000000379 -0.000000568 9 7 0.000000379 0.000000142 -0.000000023 10 7 0.000001628 0.000000331 0.000000367 11 6 -0.000001180 0.000000293 -0.000000659 12 6 -0.000000467 0.000000376 -0.000000424 13 6 -0.000000474 0.000000436 -0.000000500 14 6 -0.000000344 0.000000055 -0.000000113 15 6 -0.000000834 -0.000000302 -0.000000050 16 6 -0.000000736 -0.000000672 0.000000279 17 6 -0.000001186 -0.000001001 0.000000353 18 6 -0.000001584 -0.000001009 0.000000178 19 6 -0.000001616 -0.000000741 -0.000000062 20 6 -0.000001211 -0.000000373 -0.000000183 21 6 -0.000000193 0.000000069 -0.000000118 22 6 0.000000294 0.000000119 0.000000011 23 6 0.000001193 0.000000112 0.000000336 24 6 0.000000862 0.000000170 0.000000226 25 6 0.000001018 0.000000210 0.000000243 26 6 0.000001520 0.000000246 0.000000434 27 6 0.000001679 0.000000392 0.000000439 28 6 0.000001316 0.000000283 0.000000324 29 6 0.000000800 0.000000145 0.000000230 30 6 0.000000648 0.000000212 0.000000144 31 6 0.000001490 0.000000246 0.000000166 32 1 -0.000001554 0.000000217 -0.000000759 33 1 -0.000000046 0.000000398 -0.000000327 34 1 -0.000000463 -0.000000704 0.000000356 35 1 -0.000001893 -0.000001318 0.000000284 36 1 -0.000000469 0.000000072 -0.000000247 37 1 0.000001578 0.000000137 0.000000490 38 1 0.000001823 0.000000256 0.000000461 39 1 0.000002085 0.000000337 0.000000503 40 1 0.000000544 0.000000171 0.000000043 41 1 0.000000279 0.000000129 -0.000000006 42 1 -0.000000742 0.000000518 -0.000000688 43 1 -0.000000131 0.000000694 -0.000000585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002085 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000055 Search for a local minimum. Step number 85 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 85 Trust test= 0.00D+00 RLast= 3.76D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00212 0.00409 0.00468 0.00654 Eigenvalues --- 0.01162 0.01471 0.01536 0.01701 0.01758 Eigenvalues --- 0.01806 0.01846 0.01996 0.02058 0.02076 Eigenvalues --- 0.02104 0.02117 0.02139 0.02148 0.02180 Eigenvalues --- 0.02191 0.02196 0.02211 0.02226 0.02330 Eigenvalues --- 0.02407 0.02480 0.02490 0.02520 0.02584 Eigenvalues --- 0.02677 0.03499 0.04335 0.04771 0.05054 Eigenvalues --- 0.05537 0.06350 0.06600 0.07059 0.07328 Eigenvalues --- 0.07800 0.08372 0.09403 0.12060 0.12781 Eigenvalues --- 0.15302 0.15745 0.15884 0.15949 0.15955 Eigenvalues --- 0.15992 0.16005 0.16006 0.16057 0.16162 Eigenvalues --- 0.16264 0.16459 0.18994 0.21129 0.22036 Eigenvalues --- 0.22655 0.22990 0.23054 0.23652 0.23760 Eigenvalues --- 0.23910 0.24326 0.24719 0.24874 0.24993 Eigenvalues --- 0.25055 0.25269 0.25733 0.25904 0.26389 Eigenvalues --- 0.27676 0.29081 0.32432 0.33588 0.34365 Eigenvalues --- 0.34393 0.34847 0.34970 0.35240 0.35333 Eigenvalues --- 0.35370 0.35406 0.35453 0.35575 0.35754 Eigenvalues --- 0.35844 0.35988 0.36345 0.37079 0.40346 Eigenvalues --- 0.40756 0.41073 0.41459 0.42060 0.42500 Eigenvalues --- 0.43375 0.44409 0.44893 0.45625 0.46043 Eigenvalues --- 0.46499 0.46673 0.46836 0.47505 0.49074 Eigenvalues --- 0.49505 0.51373 0.51731 0.52411 0.52655 Eigenvalues --- 0.53850 0.54523 0.55396 0.56418 0.57143 Eigenvalues --- 0.60161 0.67048 1.27037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-8.03817308D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.51573188D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 0.00000 0.00000 2.65959 R7 2.56721 0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53168 R14 2.53212 0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 -0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 -0.00000 0.00000 0.00000 0.00000 2.78873 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61500 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25521 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00001 -0.00001 1.93221 A25 1.94537 -0.00000 0.00000 -0.00001 -0.00001 1.94536 A26 1.84128 0.00000 0.00000 0.00002 0.00002 1.84130 A27 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 -0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 -0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 -0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 -0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D2 3.08332 -0.00000 0.00000 -0.00001 -0.00001 3.08331 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 -0.00002 -0.00002 -2.86983 D6 -0.77012 -0.00000 0.00000 -0.00003 -0.00003 -0.77014 D7 1.29464 0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D9 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D10 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D11 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10613 -0.00000 0.00000 -0.00000 -0.00000 -3.10614 D14 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D15 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13328 D16 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D17 -3.13540 0.00000 0.00000 -0.00000 -0.00000 -3.13540 D18 3.10391 0.00000 0.00000 0.00000 0.00000 3.10391 D19 -0.03817 0.00000 0.00000 0.00000 0.00000 -0.03817 D20 1.78261 0.00000 0.00000 0.00003 0.00003 1.78263 D21 -0.33255 0.00000 0.00000 0.00003 0.00003 -0.33252 D22 -2.41130 0.00000 0.00000 0.00003 0.00003 -2.41127 D23 -1.31030 0.00000 0.00000 0.00002 0.00002 -1.31027 D24 2.85773 -0.00000 0.00000 0.00003 0.00003 2.85776 D25 0.77898 0.00000 0.00000 0.00003 0.00003 0.77901 D26 0.00948 0.00000 0.00000 0.00001 0.00001 0.00948 D27 -3.08130 0.00000 0.00000 0.00001 0.00001 -3.08129 D28 -0.00991 -0.00000 0.00000 -0.00001 -0.00001 -0.00991 D29 -3.14150 -0.00000 0.00000 -0.00001 -0.00001 -3.14151 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 0.00000 0.00000 0.00000 0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00001 -0.00001 -3.01077 D33 -3.04746 0.00000 0.00000 -0.00001 -0.00001 -3.04747 D34 1.12297 0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 -0.00000 0.00000 -0.00002 -0.00002 -0.92083 D36 -0.95883 -0.00000 0.00000 -0.00001 -0.00001 -0.95884 D37 -3.07158 0.00000 0.00000 -0.00000 -0.00000 -3.07159 D38 1.16781 -0.00000 0.00000 -0.00002 -0.00002 1.16780 D39 -0.04701 -0.00000 0.00000 -0.00002 -0.00002 -0.04703 D40 -3.12787 0.00000 0.00000 -0.00001 -0.00001 -3.12788 D41 1.99656 -0.00000 0.00000 -0.00003 -0.00003 1.99654 D42 -1.08429 0.00000 0.00000 -0.00002 -0.00002 -1.08431 D43 -2.17980 -0.00000 0.00000 -0.00003 -0.00003 -2.17983 D44 1.02253 -0.00000 0.00000 -0.00002 -0.00002 1.02250 D45 0.09482 0.00000 0.00000 0.00004 0.00004 0.09487 D46 -3.03372 -0.00000 0.00000 0.00002 0.00002 -3.03370 D47 -1.96088 0.00000 0.00000 0.00005 0.00005 -1.96083 D48 1.19376 -0.00000 0.00000 0.00003 0.00003 1.19380 D49 2.22410 0.00000 0.00000 0.00006 0.00006 2.22416 D50 -0.90444 0.00000 0.00000 0.00004 0.00004 -0.90441 D51 -3.10619 0.00000 0.00000 0.00001 0.00001 -3.10618 D52 -0.03186 0.00000 0.00000 0.00001 0.00001 -0.03185 D53 -0.02331 0.00000 0.00000 -0.00000 -0.00000 -0.02331 D54 3.05102 -0.00000 0.00000 -0.00000 -0.00000 3.05101 D55 0.06023 -0.00000 0.00000 -0.00002 -0.00002 0.06022 D56 -3.12382 -0.00000 0.00000 -0.00002 -0.00002 -3.12383 D57 -3.02156 -0.00000 0.00000 -0.00001 -0.00001 -3.02157 D58 0.07757 -0.00000 0.00000 -0.00001 -0.00001 0.07756 D59 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 0.00001 0.00001 -0.06254 D61 0.06313 0.00000 0.00000 0.00000 0.00000 0.06313 D62 -3.13955 0.00000 0.00000 0.00001 0.00001 -3.13954 D63 -3.10828 0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09827 0.00000 0.00000 -0.00002 -0.00002 0.09825 D65 0.09524 -0.00000 0.00000 -0.00001 -0.00001 0.09523 D66 -2.98141 -0.00000 0.00000 -0.00003 -0.00003 -2.98143 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00002 0.00002 3.03263 D69 3.05302 -0.00000 0.00000 0.00001 0.00001 3.05303 D70 -0.04511 -0.00000 0.00000 0.00001 0.00001 -0.04510 D71 0.08473 -0.00000 0.00000 -0.00003 -0.00003 0.08470 D72 -3.11445 -0.00000 0.00000 -0.00004 -0.00004 -3.11448 D73 -3.06971 0.00000 0.00000 -0.00000 -0.00000 -3.06972 D74 0.01430 -0.00000 0.00000 -0.00001 -0.00001 0.01428 D75 0.00585 0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 0.00000 0.00000 0.00001 0.00001 3.13684 D77 -3.12784 -0.00000 0.00000 0.00000 0.00000 -3.12784 D78 0.00313 0.00000 0.00000 0.00001 0.00001 0.00314 D79 -3.08224 0.00000 0.00000 0.00002 0.00002 -3.08222 D80 0.05953 0.00000 0.00000 0.00001 0.00001 0.05954 D81 0.07052 -0.00000 0.00000 0.00001 0.00001 0.07053 D82 -3.07089 -0.00000 0.00000 0.00001 0.00001 -3.07089 D83 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D84 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D85 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13376 0.00000 0.00000 0.00000 0.00000 -3.13376 D87 3.13914 0.00000 0.00000 0.00001 0.00001 3.13915 D88 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 0.00000 0.00000 3.14132 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000407 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-3.814141D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196409 5.350195 7.723159 2 9 0 -0.349325 7.412016 1.489097 3 9 0 2.971300 10.154775 4.811146 4 8 0 2.745238 5.923776 5.047994 5 1 0 1.798551 5.737180 4.995713 6 7 0 5.143362 6.097608 1.608101 7 7 0 4.904055 8.155722 2.515071 8 7 0 4.750524 7.200115 3.456701 9 7 0 1.891673 7.720063 8.748355 10 7 0 -0.116972 9.163143 15.934949 11 6 0 5.137868 7.444169 1.428427 12 6 0 4.891363 5.983098 2.897870 13 6 0 4.430188 7.545471 4.817302 14 6 0 2.934983 7.315263 5.140261 15 6 0 2.024637 8.095447 4.133400 16 6 0 1.202146 7.392416 3.247875 17 6 0 0.435275 8.101036 2.335263 18 6 0 0.406751 9.497939 2.326123 19 6 0 1.253121 10.175415 3.178824 20 6 0 2.059674 9.487349 4.041022 21 6 0 2.584324 7.837541 6.475194 22 6 0 2.216529 7.116244 7.597407 23 6 0 1.753633 5.498230 9.345106 24 6 0 1.639231 6.840778 9.727422 25 6 0 1.264656 7.316660 11.067956 26 6 0 1.062254 6.429252 12.132895 27 6 0 0.706672 6.900041 13.386446 28 6 0 0.548844 8.276634 13.592422 29 6 0 0.751136 9.173215 12.534632 30 6 0 1.106011 8.692027 11.285561 31 6 0 0.181632 8.766070 14.884609 32 1 0 5.317296 7.915498 0.471582 33 1 0 4.802821 5.067307 3.464062 34 1 0 1.185853 6.309770 3.205548 35 1 0 -0.324259 9.998839 1.692348 36 1 0 2.602025 8.914934 6.603867 37 1 0 1.589051 4.616060 9.948820 38 1 0 1.185088 5.360331 11.995481 39 1 0 0.551963 6.208724 14.207502 40 1 0 0.628653 10.238478 12.697493 41 1 0 1.264199 9.377133 10.460297 42 1 0 4.686187 8.593332 4.959666 43 1 0 5.020382 6.926702 5.498028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042400 0.000000 3 F 5.671355 5.439236 0.000000 4 O 2.790469 4.945394 4.243648 0.000000 5 H 2.783345 4.440135 4.574336 0.966317 0.000000 6 N 6.829135 5.649021 5.606956 4.196913 4.774263 7 N 6.505883 5.404047 3.606067 4.007215 4.652643 8 N 5.305504 5.470358 3.705425 2.860493 3.636327 9 N 2.600031 7.603539 4.753424 4.200940 4.245329 10 N 9.344720 14.553455 11.587051 11.713733 11.622105 11 C 7.256760 5.487623 4.846049 4.597557 5.175942 12 C 5.562981 5.611707 4.974953 3.038486 3.745251 13 C 4.272354 5.825676 2.989458 2.349929 3.198008 14 C 3.328415 4.911929 2.858752 1.407392 1.950056 15 C 4.522420 3.618716 2.365660 2.464123 2.521134 16 C 5.018704 2.345367 3.633780 2.788990 2.480008 17 C 6.300646 1.344003 4.096249 4.175559 3.811080 18 C 7.038086 2.371358 3.630934 5.064755 4.817377 19 C 6.695037 3.613777 2.370029 4.878180 4.826646 20 C 5.540115 4.077083 1.367337 3.766038 3.878580 21 C 2.809766 5.800735 2.878954 2.392758 2.686600 22 C 1.770635 6.631933 4.191133 2.863742 2.974110 23 C 1.687803 8.354752 6.612331 4.430525 4.356184 24 C 2.559170 8.494154 6.076739 4.895017 4.861314 25 C 3.990340 9.714348 7.079209 6.353912 6.296978 26 C 4.679363 10.781874 8.433978 7.299573 7.208360 27 C 6.057570 11.955089 9.447624 8.639365 8.541009 28 C 6.762157 12.167364 9.300888 9.130572 9.050636 29 C 6.313047 11.239069 8.095976 8.401491 8.350971 30 C 5.004749 9.986347 6.894707 7.018370 6.983761 31 C 8.186202 13.474239 10.544449 10.555080 10.467992 32 H 8.300969 5.779224 5.417553 5.614800 6.131427 33 H 5.001331 5.995227 5.572381 2.734232 3.438069 34 H 4.727665 2.553022 4.533192 2.444439 1.976853 35 H 8.020869 2.594917 4.540036 6.106416 5.794849 36 H 3.758284 6.093448 2.210751 3.374652 3.651007 37 H 2.421034 9.118201 7.680083 5.202403 5.082723 38 H 4.390399 10.814247 8.819973 7.142767 7.036697 39 H 6.744477 12.806953 10.474542 9.422751 9.307706 40 H 7.148228 11.600581 8.227361 9.033904 8.997097 41 H 4.957537 9.324568 5.952464 6.588792 6.587599 42 H 4.934959 6.228703 2.324006 3.301759 4.061692 43 H 3.925736 6.718692 3.884714 2.526791 3.470948 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011808 6.936720 6.036968 0.000000 10 N 15.566862 14.363799 13.537085 7.600280 0.000000 11 C 1.358507 1.319762 2.079301 8.012194 15.524413 12 C 1.319136 2.206125 1.346572 6.800247 14.323460 13 C 3.592200 2.428420 1.439834 4.682704 12.120049 14 C 4.340021 3.387513 2.478674 3.777658 11.369009 15 C 4.482738 3.303585 2.947881 4.632106 12.041720 16 C 4.460781 3.850165 3.559715 5.553205 12.877787 17 C 5.168034 4.472730 4.548697 6.587411 13.652271 18 C 5.874801 4.697126 5.042476 6.827218 13.623014 19 C 5.850612 4.224813 4.600158 6.120146 12.869366 20 C 5.188312 3.491742 3.579601 5.030955 12.095800 21 C 5.767550 4.600539 3.769619 2.379250 9.926791 22 C 6.743571 5.842384 4.855266 1.339706 8.896608 23 C 8.468221 7.977268 6.822836 2.304714 7.768962 24 C 8.874379 8.025345 7.009366 1.339941 6.856458 25 C 10.296568 9.332797 8.372339 2.436479 5.385723 26 C 11.293215 10.499651 9.459064 3.716078 4.829115 27 C 12.611801 11.720988 10.725792 4.856804 3.506407 28 C 13.018514 11.903369 11.024784 5.057464 2.591648 29 C 12.171281 10.893743 10.114201 4.212881 3.509397 30 C 10.802057 9.572578 8.763522 2.828320 4.830574 31 C 14.422383 13.254406 12.406614 6.455384 1.161914 32 H 2.150966 2.098648 3.121528 8.959803 16.437871 33 H 2.149902 3.232512 2.133461 6.590573 14.017961 34 H 4.273023 4.208245 3.682753 5.762796 13.110177 35 H 6.717260 5.604394 6.057988 7.738890 14.268603 36 H 6.273229 4.753315 4.178673 2.555611 9.722326 37 H 9.186714 8.875759 7.669411 3.341785 7.708450 38 H 11.140430 10.560450 9.434400 4.075711 5.628156 39 H 13.410376 12.627132 11.584062 5.820760 3.487139 40 H 12.669018 11.238268 10.564739 4.851116 3.491908 41 H 10.206105 8.824229 8.120605 2.463808 5.650242 42 H 4.203645 2.492993 2.050389 4.788118 11.993826 43 H 3.979203 3.228321 2.077161 4.580706 11.845817 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463459 2.517521 0.000000 14 C 4.318221 3.260430 1.546912 0.000000 15 C 4.175315 3.769173 2.560639 1.565627 0.000000 16 C 4.336240 3.964719 3.592601 2.567061 1.398177 17 C 4.834067 4.965773 4.735873 3.838488 2.399874 18 C 5.235198 5.726495 5.119194 4.367540 2.801925 19 C 5.061112 5.557990 4.437901 3.854395 2.415102 20 C 4.524988 4.648121 3.161145 2.586977 1.395404 21 C 5.669672 4.643127 2.498224 1.475730 2.421521 22 C 6.833598 5.524889 3.579595 2.567751 3.604859 23 C 8.826865 7.186606 5.644126 4.730531 5.829311 24 C 9.026509 7.612802 5.691688 4.790214 5.745939 25 C 10.389348 9.037793 7.010251 6.158535 7.019412 26 C 11.498970 10.007337 8.130610 7.293082 8.227655 27 C 12.764239 11.329724 9.365435 8.552037 9.422573 28 C 13.027468 11.768229 9.623002 8.834982 9.575171 29 C 12.065687 10.962915 8.702997 7.930819 8.565284 30 C 10.722691 9.592734 7.362276 6.557844 7.235550 31 C 14.400713 13.176054 10.995034 10.229276 10.928628 32 H 1.081618 3.130888 4.450749 5.275629 4.927768 33 H 3.147306 1.080318 2.848054 3.369239 4.163646 34 H 4.479224 3.732584 3.827586 2.795280 2.180163 35 H 6.035796 6.691948 6.195895 5.450903 3.885737 36 H 5.948011 5.250823 2.899901 2.193616 2.666111 37 H 9.653466 7.905059 6.556370 5.676220 6.790801 38 H 11.472989 9.843314 8.175070 7.340159 8.366482 39 H 13.633107 12.115654 10.247115 9.440236 10.354517 40 H 12.455242 11.502676 9.154309 8.424731 8.937844 41 H 10.015805 9.047988 6.724721 5.945217 6.500047 42 H 3.740887 3.332629 1.088033 2.175498 2.830982 43 H 4.104051 2.769090 1.092975 2.151248 3.493232 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432182 1.397223 0.000000 19 C 2.784323 2.384012 1.379281 0.000000 20 C 2.398580 2.733157 2.381837 1.366509 0.000000 21 C 3.538946 4.671923 4.971271 4.254857 2.987024 22 C 4.474782 5.642060 6.060874 5.459905 4.277220 23 C 6.408456 7.592797 8.190109 7.755618 6.643797 24 C 6.517659 7.594851 7.959820 7.358874 6.286195 25 C 7.820698 8.806988 9.050614 8.391127 7.397414 26 C 8.938167 9.958993 10.296567 9.708015 8.707767 27 C 10.162605 11.119563 11.365287 10.734162 9.790900 28 C 10.402803 11.259101 11.333193 10.608695 9.745649 29 C 9.466706 10.260432 10.219476 9.422714 8.599555 30 C 8.142643 8.994831 9.022748 8.242649 7.350194 31 C 11.761886 12.569514 12.581807 11.838908 11.028629 32 H 4.991581 5.228944 5.482417 5.380883 5.081705 33 H 4.291588 5.436281 6.344354 6.226917 5.233976 34 H 1.083595 2.128238 3.397766 3.866323 3.399793 35 H 3.397502 2.142869 1.089472 2.174608 3.385415 36 H 3.942133 4.855740 4.843368 3.890922 2.681413 37 H 7.263643 8.452367 9.128860 8.766534 7.671572 38 H 8.980550 10.069433 10.546188 10.046049 9.003921 39 H 11.042522 12.022667 12.329119 11.741295 10.787951 40 H 9.885558 10.582148 10.400142 9.539340 8.806049 41 H 7.480775 8.266300 8.180134 7.325109 6.469313 42 H 4.063370 5.019970 5.105628 4.178556 2.922626 43 H 4.456345 5.692570 6.160993 5.488634 4.176790 21 22 23 24 25 21 C 0.000000 22 C 1.383801 0.000000 23 C 3.794578 2.426251 0.000000 24 C 3.530401 2.223987 1.400602 0.000000 25 C 4.806902 3.604295 2.552254 1.470987 0.000000 26 C 6.025741 4.730218 3.019366 2.507699 1.400912 27 C 7.222873 5.986600 4.403819 3.776458 2.420808 28 C 7.415587 6.329920 5.216391 4.264840 2.794077 29 C 6.470038 5.545692 4.968258 3.756249 2.421082 30 C 5.104428 4.161589 3.792772 2.477750 1.401483 31 C 8.795076 7.743775 6.620880 5.694553 4.223810 32 H 6.596860 7.812230 9.863180 10.017672 11.360706 33 H 4.654335 5.288817 6.638518 7.237622 8.683168 34 H 3.870451 4.582698 6.218934 6.559143 7.927011 35 H 6.000557 7.045189 9.117995 8.853873 9.880322 36 H 1.085194 2.090697 4.461841 3.871136 4.926573 37 H 4.840929 3.489096 1.081564 2.236270 2.941248 38 H 6.210314 4.846665 2.714175 2.746281 2.166532 39 H 8.159175 6.876608 5.058824 4.653253 3.404733 40 H 6.950263 6.187130 5.913884 4.624604 3.405423 41 H 4.471479 3.770238 4.065598 2.666619 2.148208 42 H 2.699235 3.903675 6.116504 5.923419 7.116739 43 H 2.778283 3.507835 5.245207 5.415472 6.729163 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416618 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429734 2.452039 3.716599 32 H 12.502021 13.750735 13.965135 12.959508 11.630996 33 H 9.539150 10.889951 11.444640 10.749412 9.379810 34 H 8.929002 10.209246 10.590632 9.768322 8.424259 35 H 11.120674 12.141552 12.055707 10.926722 9.786887 36 H 6.254571 7.324993 7.311831 6.218237 4.919959 37 H 2.887102 4.220477 5.268554 5.306240 4.316678 38 H 1.084695 2.129406 3.385241 3.875188 3.407410 39 H 2.147796 1.084430 2.157449 3.409747 3.874468 40 H 3.875175 3.409678 2.157799 1.084578 2.147774 41 H 3.395345 3.874166 3.396032 2.146551 1.084183 42 H 8.322941 9.471768 9.578225 8.555759 7.269412 43 H 7.741814 8.990880 9.345383 8.531534 7.206539 31 32 33 34 35 31 C 0.000000 32 H 15.324290 0.000000 33 H 12.863325 4.163149 0.000000 34 H 11.976742 5.207855 3.833145 0.000000 35 H 13.259389 6.136589 7.331161 4.263736 0.000000 36 H 8.628508 6.780597 5.431953 4.510100 5.819022 37 H 6.600410 10.705333 7.251485 6.964405 10.040139 38 H 4.577450 12.506169 9.271406 8.841061 11.399493 39 H 2.671262 14.638886 11.610087 11.020663 13.105793 40 H 2.674189 13.298591 11.376332 10.287966 11.048923 41 H 4.595638 10.878346 8.946717 7.876944 8.932337 42 H 10.900705 4.582647 3.831877 4.532541 6.144542 43 H 10.719360 5.131378 2.764363 4.509954 7.244752 36 37 38 39 40 36 H 0.000000 37 H 5.540320 0.000000 38 H 6.611536 2.214937 0.000000 39 H 8.327160 4.663528 2.452275 0.000000 40 H 6.540508 6.331599 4.959713 4.304059 0.000000 41 H 4.107975 4.799474 4.300901 4.958593 2.480097 42 H 2.674053 7.092433 8.497805 10.406759 8.890673 43 H 3.320301 6.076401 7.705835 9.815151 9.060212 41 42 43 41 H 0.000000 42 H 6.525435 0.000000 43 H 6.688620 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169550 0.0584894 0.0554060 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4924237269 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000047 0.000025 -0.000019 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3338 2669. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000868 0.000000352 0.000000427 2 9 -0.000001201 -0.000001369 0.000000420 3 9 -0.000001482 -0.000000437 -0.000000814 4 8 0.000000481 0.000000375 -0.000000103 5 1 -0.000000274 -0.000000254 0.000000338 6 7 -0.000000758 0.000000384 -0.000000939 7 7 -0.000001100 0.000000033 -0.000000903 8 7 -0.000000680 0.000000174 -0.000000732 9 7 0.000000592 0.000000073 -0.000000432 10 7 0.000001644 0.000000302 0.000000208 11 6 -0.000001282 0.000000591 -0.000000759 12 6 -0.000000252 0.000000720 0.000000161 13 6 -0.000001043 0.000000148 -0.000000175 14 6 -0.000000272 0.000000203 -0.000000183 15 6 -0.000000286 -0.000000948 0.000000651 16 6 -0.000000911 -0.000000350 -0.000000075 17 6 -0.000001122 -0.000000826 0.000000481 18 6 -0.000001214 -0.000001205 0.000000223 19 6 -0.000002029 -0.000000897 -0.000000294 20 6 -0.000000800 0.000000191 0.000000323 21 6 -0.000000147 -0.000000034 -0.000001190 22 6 0.000000132 0.000000090 0.000000775 23 6 0.000001248 0.000000354 -0.000000053 24 6 0.000000612 -0.000000174 0.000001163 25 6 0.000001077 0.000000500 0.000000021 26 6 0.000001653 0.000000366 -0.000000034 27 6 0.000001622 0.000000718 0.000000591 28 6 0.000001480 -0.000000017 -0.000000069 29 6 0.000000720 0.000000198 0.000000497 30 6 0.000000831 -0.000000490 -0.000000240 31 6 0.000001224 0.000000478 0.000000884 32 1 -0.000001540 0.000000175 -0.000000919 33 1 -0.000000116 0.000000330 -0.000000200 34 1 -0.000000645 -0.000000763 0.000000455 35 1 -0.000002124 -0.000001364 0.000000436 36 1 -0.000000528 0.000000265 -0.000000193 37 1 0.000001483 0.000000053 0.000000456 38 1 0.000001799 0.000000176 0.000000426 39 1 0.000002041 0.000000329 0.000000598 40 1 0.000000501 0.000000201 0.000000101 41 1 0.000000274 0.000000191 -0.000000081 42 1 -0.000000522 0.000000623 -0.000000748 43 1 0.000000043 0.000000537 -0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002124 RMS 0.000000778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000694 RMS 0.000000179 Search for a local minimum. Step number 86 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 86 DE= 4.23D-11 DEPred=-3.81D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00061 0.00250 0.00411 0.00465 0.00677 Eigenvalues --- 0.01160 0.01500 0.01581 0.01696 0.01803 Eigenvalues --- 0.01836 0.01856 0.01966 0.02055 0.02076 Eigenvalues --- 0.02085 0.02117 0.02139 0.02147 0.02180 Eigenvalues --- 0.02189 0.02197 0.02211 0.02225 0.02326 Eigenvalues --- 0.02402 0.02456 0.02488 0.02527 0.02590 Eigenvalues --- 0.02619 0.03514 0.04392 0.04769 0.05056 Eigenvalues --- 0.05523 0.06326 0.06571 0.07139 0.07320 Eigenvalues --- 0.07785 0.08372 0.09371 0.12029 0.12699 Eigenvalues --- 0.15231 0.15718 0.15845 0.15938 0.15963 Eigenvalues --- 0.15994 0.16006 0.16007 0.16063 0.16153 Eigenvalues --- 0.16239 0.16525 0.18967 0.20909 0.22033 Eigenvalues --- 0.22677 0.22957 0.23021 0.23611 0.23707 Eigenvalues --- 0.23897 0.24309 0.24723 0.24842 0.24971 Eigenvalues --- 0.25056 0.25285 0.25751 0.25904 0.26295 Eigenvalues --- 0.27618 0.29051 0.32289 0.33544 0.34322 Eigenvalues --- 0.34413 0.34829 0.34972 0.35235 0.35335 Eigenvalues --- 0.35369 0.35397 0.35453 0.35579 0.35753 Eigenvalues --- 0.35842 0.35994 0.36253 0.36984 0.40292 Eigenvalues --- 0.40735 0.40961 0.41442 0.41975 0.42502 Eigenvalues --- 0.43457 0.44380 0.44875 0.45620 0.45977 Eigenvalues --- 0.46445 0.46664 0.46801 0.47487 0.49058 Eigenvalues --- 0.49499 0.51314 0.51687 0.52400 0.52454 Eigenvalues --- 0.53836 0.54345 0.55297 0.56364 0.57143 Eigenvalues --- 0.60157 0.66912 1.27002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.65515242D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.12123682D-04 Quartic linear search produced a step of -0.69078. Iteration 1 RMS(Cart)= 0.00005054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 -0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 -0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 -0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 -0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65959 -0.00000 -0.00000 0.00000 -0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 -0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 -0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53168 -0.00000 -0.00000 -0.00000 -0.00000 2.53168 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 -0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 -0.00000 0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 -0.00000 -0.00000 -0.00000 2.95860 R22 2.78873 -0.00000 -0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 -0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 0.00000 2.64037 R28 2.60646 -0.00000 -0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 -0.00000 0.00000 2.58233 R31 2.61500 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 -0.00000 -0.00000 0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 -0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 -0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 -0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 -0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 -0.00000 -0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 -0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 0.00000 -0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 -0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25521 -0.00000 -0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 -0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 -0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 -0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 -0.00000 -0.00000 0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 0.00000 1.87790 A17 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 -0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 -0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 -0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 -0.00000 -0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 0.00000 1.95755 A24 1.93221 0.00000 0.00001 0.00000 0.00001 1.93222 A25 1.94536 0.00000 0.00001 -0.00000 0.00001 1.94536 A26 1.84130 -0.00000 -0.00002 0.00000 -0.00002 1.84129 A27 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 -0.00000 -0.00000 0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 -0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 -0.00000 0.00000 -0.00000 0.00000 2.13645 A32 2.06749 -0.00000 -0.00000 0.00000 -0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 -0.00000 -0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 -0.00000 -0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 0.00000 0.00000 -0.00000 0.00000 2.06519 A37 2.06822 -0.00000 -0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 -0.00000 0.00000 -0.00000 2.10010 A40 2.05596 -0.00000 -0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 -0.00000 -0.00000 0.00000 -0.00000 2.04289 A45 2.01050 -0.00000 -0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 -0.00000 0.00000 -0.00000 0.00000 1.96684 A47 2.19015 -0.00000 -0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94746 A50 2.09993 -0.00000 -0.00000 0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 -0.00000 0.00000 2.23577 A52 1.99783 -0.00000 -0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 -0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 -0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 -0.00000 -0.00000 0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 -0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 0.00000 0.00000 -0.00000 0.00000 2.10022 A63 2.09331 -0.00000 -0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 -0.00000 -0.00000 0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 -0.00000 -0.00000 0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 -0.00000 0.00000 2.10096 A70 2.10605 0.00000 0.00000 -0.00000 0.00000 2.10605 A71 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 -0.00000 -0.00000 0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00521 0.00000 0.00000 -0.00000 0.00000 -0.00520 D2 3.08331 0.00000 0.00001 -0.00000 0.00001 3.08332 D3 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 -0.00000 -0.00000 -0.00000 -0.00000 3.13408 D5 -2.86983 0.00000 0.00001 -0.00001 0.00000 -2.86983 D6 -0.77014 0.00000 0.00002 -0.00001 0.00001 -0.77013 D7 1.29464 -0.00000 -0.00000 -0.00001 -0.00001 1.29464 D8 0.00259 -0.00000 -0.00000 -0.00000 -0.00000 0.00259 D9 3.13697 -0.00000 -0.00000 -0.00000 -0.00000 3.13697 D10 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D11 3.13668 -0.00000 -0.00000 -0.00000 -0.00000 3.13668 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10614 0.00000 0.00000 -0.00000 0.00000 -3.10614 D14 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D15 -3.13328 -0.00000 -0.00000 0.00000 0.00000 -3.13328 D16 0.00668 -0.00000 -0.00000 -0.00000 -0.00000 0.00668 D17 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D18 3.10391 -0.00000 -0.00000 0.00000 -0.00000 3.10391 D19 -0.03817 0.00000 -0.00000 0.00000 -0.00000 -0.03817 D20 1.78263 -0.00000 -0.00002 -0.00001 -0.00002 1.78261 D21 -0.33252 -0.00000 -0.00002 -0.00001 -0.00003 -0.33254 D22 -2.41127 -0.00000 -0.00002 -0.00001 -0.00003 -2.41129 D23 -1.31027 -0.00000 -0.00002 -0.00001 -0.00002 -1.31030 D24 2.85776 -0.00000 -0.00002 -0.00001 -0.00003 2.85773 D25 0.77901 0.00000 -0.00002 -0.00001 -0.00002 0.77899 D26 0.00948 -0.00000 -0.00000 0.00000 -0.00000 0.00948 D27 -3.08129 -0.00000 -0.00001 0.00000 -0.00001 -3.08130 D28 -0.00991 0.00000 0.00000 -0.00000 0.00000 -0.00991 D29 -3.14151 0.00000 0.00001 -0.00000 0.00001 -3.14150 D30 1.14578 -0.00000 0.00000 0.00000 0.00000 1.14578 D31 -0.96697 -0.00000 -0.00000 0.00000 -0.00000 -0.96697 D32 -3.01077 0.00000 0.00001 -0.00000 0.00001 -3.01076 D33 -3.04747 -0.00000 0.00000 0.00000 0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 0.00000 0.00000 1.12297 D35 -0.92083 0.00000 0.00001 -0.00000 0.00001 -0.92082 D36 -0.95884 -0.00000 0.00001 0.00000 0.00001 -0.95883 D37 -3.07159 -0.00000 0.00000 0.00000 0.00000 -3.07158 D38 1.16780 0.00000 0.00001 -0.00000 0.00001 1.16781 D39 -0.04703 0.00000 0.00002 -0.00000 0.00001 -0.04702 D40 -3.12788 -0.00000 0.00001 -0.00000 0.00001 -3.12788 D41 1.99654 -0.00000 0.00002 -0.00000 0.00002 1.99655 D42 -1.08431 -0.00000 0.00001 -0.00000 0.00001 -1.08430 D43 -2.17983 0.00000 0.00002 -0.00000 0.00002 -2.17981 D44 1.02250 0.00000 0.00002 -0.00000 0.00001 1.02252 D45 0.09487 -0.00000 -0.00003 0.00001 -0.00002 0.09484 D46 -3.03370 0.00000 -0.00002 0.00000 -0.00001 -3.03371 D47 -1.96083 -0.00000 -0.00004 0.00001 -0.00003 -1.96086 D48 1.19380 0.00000 -0.00002 0.00000 -0.00002 1.19378 D49 2.22416 -0.00000 -0.00004 0.00001 -0.00003 2.22413 D50 -0.90441 -0.00000 -0.00002 0.00000 -0.00002 -0.90443 D51 -3.10618 -0.00000 -0.00001 0.00000 -0.00000 -3.10618 D52 -0.03185 -0.00000 -0.00000 0.00000 -0.00000 -0.03186 D53 -0.02331 -0.00000 0.00000 -0.00000 0.00000 -0.02331 D54 3.05101 0.00000 0.00000 0.00000 0.00000 3.05102 D55 0.06022 0.00000 0.00001 0.00000 0.00001 0.06023 D56 -3.12383 0.00000 0.00001 0.00000 0.00001 -3.12382 D57 -3.02157 0.00000 0.00000 0.00000 0.00001 -3.02156 D58 0.07756 0.00000 0.00001 0.00000 0.00001 0.07757 D59 3.14013 0.00000 -0.00000 -0.00000 -0.00000 3.14013 D60 -0.06254 -0.00000 -0.00001 -0.00000 -0.00001 -0.06255 D61 0.06313 -0.00000 -0.00000 -0.00000 -0.00001 0.06313 D62 -3.13954 -0.00000 -0.00001 -0.00000 -0.00001 -3.13955 D63 -3.10828 -0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09825 0.00000 0.00001 0.00000 0.00001 0.09826 D65 0.09523 0.00000 0.00001 0.00000 0.00001 0.09523 D66 -2.98143 0.00000 0.00002 0.00000 0.00002 -2.98141 D67 -0.04086 0.00000 -0.00000 0.00000 -0.00000 -0.04086 D68 3.03263 -0.00000 -0.00001 -0.00000 -0.00001 3.03262 D69 3.05303 -0.00000 -0.00000 -0.00000 -0.00001 3.05302 D70 -0.04510 -0.00000 -0.00000 -0.00000 -0.00001 -0.04511 D71 0.08470 0.00000 0.00002 -0.00000 0.00001 0.08471 D72 -3.11448 0.00000 0.00002 -0.00001 0.00002 -3.11446 D73 -3.06972 -0.00000 0.00000 -0.00000 0.00000 -3.06971 D74 0.01428 0.00000 0.00001 -0.00000 0.00001 0.01429 D75 0.00586 -0.00000 -0.00000 0.00000 0.00000 0.00586 D76 3.13684 -0.00000 -0.00000 0.00000 -0.00000 3.13683 D77 -3.12784 0.00000 -0.00000 0.00000 0.00000 -3.12784 D78 0.00314 -0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 -3.08222 -0.00000 -0.00001 0.00002 0.00000 -3.08222 D80 0.05954 0.00000 -0.00001 0.00002 0.00001 0.05955 D81 0.07053 0.00000 -0.00001 0.00002 0.00001 0.07054 D82 -3.07089 0.00000 -0.00001 0.00002 0.00001 -3.07088 D83 -3.13886 0.00000 0.00000 -0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D85 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D86 -3.13376 -0.00000 -0.00000 0.00000 -0.00000 -3.13376 D87 3.13915 -0.00000 -0.00000 0.00000 -0.00000 3.13915 D88 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D89 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D90 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D93 3.13548 0.00000 0.00000 -0.00000 0.00000 3.13548 D94 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 D96 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 -0.00000 0.00000 3.13886 D98 -0.00203 -0.00000 -0.00000 -0.00000 -0.00000 -0.00203 D99 0.00126 0.00000 0.00000 -0.00000 0.00000 0.00126 D100 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 -0.00000 0.00000 -0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-6.811409D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196433 5.350189 7.723160 2 9 0 -0.349392 7.412027 1.489203 3 9 0 2.971362 10.154761 4.811139 4 8 0 2.745287 5.923766 5.047992 5 1 0 1.798599 5.737171 4.995724 6 7 0 5.143353 6.097612 1.608057 7 7 0 4.904031 8.155722 2.515033 8 7 0 4.750541 7.200112 3.456667 9 7 0 1.891713 7.720059 8.748353 10 7 0 -0.117048 9.163163 15.934909 11 6 0 5.137829 7.444174 1.428383 12 6 0 4.891390 5.983098 2.897833 13 6 0 4.430232 7.545460 4.817277 14 6 0 2.935034 7.315252 5.140262 15 6 0 2.024661 8.095440 4.133429 16 6 0 1.202136 7.392415 3.247930 17 6 0 0.435238 8.101041 2.335347 18 6 0 0.406712 9.497944 2.326218 19 6 0 1.253115 10.175415 3.178890 20 6 0 2.059701 9.487343 4.041053 21 6 0 2.584388 7.837530 6.475197 22 6 0 2.216575 7.116237 7.597409 23 6 0 1.753634 5.498228 9.345100 24 6 0 1.639244 6.840776 9.727416 25 6 0 1.264652 7.316664 11.067943 26 6 0 1.062228 6.429258 12.132880 27 6 0 0.706628 6.900052 13.386424 28 6 0 0.548804 8.276646 13.592396 29 6 0 0.751118 9.173224 12.534607 30 6 0 1.106011 8.692031 11.285542 31 6 0 0.181571 8.766086 14.884576 32 1 0 5.317223 7.915505 0.471533 33 1 0 4.802879 5.067306 3.464027 34 1 0 1.185833 6.309769 3.205601 35 1 0 -0.324331 9.998847 1.692482 36 1 0 2.602102 8.914923 6.603873 37 1 0 1.589031 4.616059 9.948810 38 1 0 1.185058 5.360336 11.995470 39 1 0 0.551900 6.208737 14.207479 40 1 0 0.628637 10.238487 12.697464 41 1 0 1.264216 9.377135 10.460280 42 1 0 4.686240 8.593318 4.959644 43 1 0 5.020437 6.926682 5.497987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042345 0.000000 3 F 5.671357 5.439234 0.000000 4 O 2.790476 4.945396 4.243645 0.000000 5 H 2.783331 4.440124 4.574336 0.966317 0.000000 6 N 6.829162 5.649076 5.606937 4.196915 4.774263 7 N 6.505896 5.404060 3.606033 4.007203 4.652625 8 N 5.305529 5.470388 3.705406 2.860492 3.636325 9 N 2.600030 7.603466 4.753427 4.200944 4.245319 10 N 9.344720 14.553312 11.587053 11.713737 11.622086 11 C 7.256776 5.487652 4.846020 4.597550 5.175929 12 C 5.563015 5.611762 4.974939 3.038496 3.745261 13 C 4.272379 5.825692 2.989447 2.349927 3.198006 14 C 3.328417 4.911930 2.858750 1.407391 1.950055 15 C 4.522397 3.618717 2.365658 2.464121 2.521128 16 C 5.018665 2.345366 3.633778 2.788991 2.479997 17 C 6.300597 1.344003 4.096247 4.175560 3.811069 18 C 7.038036 2.371358 3.630933 5.064754 4.817367 19 C 6.695001 3.613777 2.370029 4.878179 4.826639 20 C 5.540094 4.077083 1.367335 3.766037 3.878577 21 C 2.809766 5.800711 2.878958 2.392759 2.686598 22 C 1.770634 6.631882 4.191137 2.863747 2.974103 23 C 1.687803 8.354668 6.612335 4.430530 4.356167 24 C 2.559170 8.494066 6.076744 4.895023 4.861300 25 C 3.990340 9.714241 7.079212 6.353916 6.296962 26 C 4.679363 10.781760 8.433982 7.299579 7.208343 27 C 6.057571 11.954964 9.447627 8.639371 8.540992 28 C 6.762157 12.167234 9.300891 9.130576 9.050618 29 C 6.313046 11.238945 8.095977 8.401493 8.350954 30 C 5.004748 9.986234 6.894708 7.018372 6.983744 31 C 8.186202 13.474101 10.544452 10.555084 10.467974 32 H 8.300980 5.779245 5.417519 5.614789 6.131408 33 H 5.001378 5.995294 5.572376 2.734255 3.438097 34 H 4.727626 2.553020 4.533192 2.444443 1.976839 35 H 8.020807 2.594916 4.540035 6.106413 5.794835 36 H 3.758284 6.093428 2.210757 3.374653 3.651009 37 H 2.421034 9.118107 7.680086 5.202408 5.082703 38 H 4.390401 10.814140 8.819977 7.142774 7.036681 39 H 6.744479 12.806826 10.474546 9.422758 9.307688 40 H 7.148227 11.600454 8.227362 9.033906 8.997080 41 H 4.957534 9.324462 5.952465 6.588793 6.587584 42 H 4.934981 6.228724 2.323998 3.301758 4.061692 43 H 3.925776 6.718704 3.884709 2.526785 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011824 6.936724 6.036985 0.000000 10 N 15.566892 14.363817 13.537117 7.600280 0.000000 11 C 1.358507 1.319762 2.079301 8.012200 15.524431 12 C 1.319137 2.206125 1.346571 6.800270 14.323499 13 C 3.592200 2.428422 1.439835 4.682726 12.120085 14 C 4.340022 3.387501 2.478673 3.777659 11.369010 15 C 4.482751 3.303575 2.947888 4.632074 12.041673 16 C 4.460817 3.850169 3.559738 5.553154 12.877703 17 C 5.168077 4.472738 4.548723 6.587345 13.652151 18 C 5.874843 4.697136 5.042500 6.827146 13.622881 19 C 5.850636 4.224814 4.600172 6.120090 12.869267 20 C 5.188319 3.491728 3.579603 5.030923 12.095749 21 C 5.767553 4.600531 3.769622 2.379251 9.926793 22 C 6.743586 5.842387 4.855282 1.339705 8.896607 23 C 8.468252 7.977286 6.822867 2.304714 7.768963 24 C 8.874405 8.025359 7.009393 1.339942 6.856458 25 C 10.296594 9.332811 8.372367 2.436479 5.385724 26 C 11.293249 10.499671 9.459098 3.716078 4.829116 27 C 12.611835 11.721009 10.725827 4.856804 3.506407 28 C 13.018542 11.903386 11.024814 5.057464 2.591648 29 C 12.171303 10.893753 10.114225 4.212881 3.509397 30 C 10.802077 9.572587 8.763545 2.828319 4.830575 31 C 14.422413 13.254424 12.406646 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959803 16.437882 33 H 2.149903 3.232512 2.133460 6.590605 14.018011 34 H 4.273069 4.208256 3.682783 5.762750 13.110097 35 H 6.717315 5.604415 6.058019 7.738801 14.268429 36 H 6.273227 4.753301 4.178669 2.555611 9.722327 37 H 9.186750 8.875780 7.669446 3.341785 7.708453 38 H 11.140468 10.560474 9.434437 4.075711 5.628158 39 H 13.410415 12.627157 11.584100 5.820760 3.487140 40 H 12.669035 11.238274 10.564760 4.851116 3.491907 41 H 10.206117 8.824231 8.120621 2.463808 5.650242 42 H 4.203646 2.493000 2.050390 4.788139 11.993862 43 H 3.979199 3.228328 2.077160 4.580747 11.845883 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318214 3.260437 1.546910 0.000000 15 C 4.175312 3.769193 2.560644 1.565626 0.000000 16 C 4.336255 3.964762 3.592614 2.567063 1.398178 17 C 4.834089 4.965819 4.735887 3.838489 2.399875 18 C 5.235222 5.726536 5.119207 4.367539 2.801926 19 C 5.061122 5.558017 4.437910 3.854395 2.415103 20 C 4.524981 4.648133 3.161147 2.586976 1.395405 21 C 5.669667 4.643135 2.498228 1.475729 2.421505 22 C 6.833604 5.524911 3.579614 2.567754 3.604833 23 C 8.826885 7.186645 5.644158 4.730533 5.829278 24 C 9.026524 7.612835 5.691718 4.790217 5.745904 25 C 10.389363 9.037827 7.010283 6.158537 7.019372 26 C 11.498992 10.007378 8.130645 7.293085 8.227615 27 C 12.764261 11.329765 9.365472 8.552039 9.422531 28 C 13.027485 11.768266 9.623036 8.834983 9.575126 29 C 12.065698 10.962945 8.703027 7.930818 8.565239 30 C 10.722700 9.592761 7.362304 6.557844 7.235507 31 C 14.400732 13.176093 10.995069 10.229278 10.928582 32 H 1.081618 3.130889 4.450751 5.275620 4.927760 33 H 3.147307 1.080318 2.848051 3.369254 4.163675 34 H 4.479246 3.732638 3.827604 2.795284 2.180164 35 H 6.035834 6.691999 6.195911 5.450901 3.885736 36 H 5.948001 5.250825 2.899899 2.193615 2.666099 37 H 9.653490 7.905102 6.556404 5.676222 6.790767 38 H 11.473016 9.843359 8.175106 7.340162 8.366446 39 H 13.633134 12.115700 10.247155 9.440240 10.354475 40 H 12.455248 11.502702 9.154336 8.424730 8.937798 41 H 10.015807 9.048009 6.724743 5.945215 6.500005 42 H 3.740892 3.332626 1.088033 2.175499 2.830992 43 H 4.104054 2.769080 1.092975 2.151246 3.493234 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538926 4.671899 4.971244 4.254836 2.987011 22 C 4.474743 5.642012 6.060824 5.459865 4.277197 23 C 6.408399 7.592724 8.190033 7.755563 6.643767 24 C 6.517600 7.594774 7.959737 7.358811 6.286161 25 C 7.820630 8.806896 9.050514 8.391052 7.397373 26 C 8.938097 9.958897 10.296463 9.707938 8.707726 27 C 10.162530 11.119458 11.365173 10.734077 9.790855 28 C 10.402725 11.258991 11.333072 10.608604 9.745601 29 C 9.466629 10.260325 10.219357 9.422624 8.599507 30 C 8.142571 8.994732 9.022639 8.242565 7.350148 31 C 11.761805 12.569398 12.581679 11.838813 11.028580 32 H 4.991588 5.228958 5.482434 5.380887 5.081692 33 H 4.291641 5.436337 6.344403 6.226950 5.233996 34 H 1.083596 2.128237 3.397764 3.866323 3.399794 35 H 3.397500 2.142869 1.089472 2.174608 3.385414 36 H 3.942117 4.855720 4.843344 3.890901 2.681401 37 H 7.263583 8.452288 9.128778 8.766476 7.671541 38 H 8.980484 10.069343 10.546092 10.045979 9.003884 39 H 11.042446 12.022560 12.329004 11.741210 10.787907 40 H 9.885481 10.582039 10.400019 9.539246 8.805999 41 H 7.480706 8.266206 8.180029 7.325027 6.469267 42 H 4.063387 5.019989 5.105648 4.178572 2.922635 43 H 4.456354 5.692580 6.161004 5.488642 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794579 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806903 3.604294 2.552254 1.470986 0.000000 26 C 6.025743 4.730217 3.019367 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415588 6.329920 5.216392 4.264839 2.794077 29 C 6.470039 5.545691 4.968258 3.756249 2.421082 30 C 5.104429 4.161587 3.792771 2.477750 1.401482 31 C 8.795078 7.743775 6.620882 5.694553 4.223811 32 H 6.596852 7.812231 9.863194 10.017682 11.360715 33 H 4.654351 5.288849 6.638569 7.237666 8.683213 34 H 3.870435 4.582662 6.218879 6.559087 7.926946 35 H 6.000525 7.045126 9.117899 8.853768 9.880194 36 H 1.085194 2.090697 4.461842 3.871137 4.926573 37 H 4.840930 3.489096 1.081564 2.236270 2.941249 38 H 6.210316 4.846665 2.714176 2.746280 2.166531 39 H 8.159177 6.876608 5.058826 4.653252 3.404733 40 H 6.950264 6.187129 5.913884 4.624603 3.405423 41 H 4.471479 3.770236 4.065597 2.666618 2.148207 42 H 2.699240 3.903692 6.116533 5.923447 7.116770 43 H 2.778295 3.507869 5.245261 5.415526 6.729221 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452039 3.716600 32 H 12.502037 13.750751 13.965145 12.959511 11.630997 33 H 9.539202 10.890004 11.444687 10.749453 9.379848 34 H 8.928934 10.209174 10.590558 9.768250 8.424191 35 H 11.120540 12.141404 12.055550 10.926570 9.786749 36 H 6.254571 7.324994 7.311832 6.218237 4.919959 37 H 2.887105 4.220480 5.268557 5.306241 4.316679 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322975 9.471804 9.578259 8.555789 7.269440 43 H 7.741877 8.990946 9.345446 8.531592 7.206593 31 32 33 34 35 31 C 0.000000 32 H 15.324302 0.000000 33 H 12.863374 4.163150 0.000000 34 H 11.976664 5.207869 3.833213 0.000000 35 H 13.259222 6.136624 7.331217 4.263733 0.000000 36 H 8.628509 6.780583 5.431961 4.510088 5.818991 37 H 6.600413 10.705351 7.251541 6.964344 10.040036 38 H 4.577450 12.506190 9.271462 8.840997 11.399368 39 H 2.671262 14.638906 11.610144 11.020590 13.105643 40 H 2.674189 13.298589 11.376369 10.287894 11.048765 41 H 4.595639 10.878341 8.946748 7.876880 8.932205 42 H 10.900741 4.582654 3.831871 4.532561 6.144565 43 H 10.719426 5.131383 2.764345 4.509967 7.244764 36 37 38 39 40 36 H 0.000000 37 H 5.540320 0.000000 38 H 6.611537 2.214940 0.000000 39 H 8.327160 4.663532 2.452276 0.000000 40 H 6.540508 6.331600 4.959713 4.304058 0.000000 41 H 4.107975 4.799474 4.300900 4.958593 2.480097 42 H 2.674051 7.092465 8.497840 10.406798 8.890702 43 H 3.320306 6.076459 7.705897 9.815219 9.060267 41 42 43 41 H 0.000000 42 H 6.525458 0.000000 43 H 6.688667 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169528 0.0584897 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4934573789 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000006 -0.000004 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000013 -0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 895. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 895 532. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1710 222. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000822 0.000000136 0.000000333 2 9 -0.000001207 -0.000001356 0.000000606 3 9 -0.000001129 0.000000086 -0.000000399 4 8 0.000000078 0.000000071 0.000000083 5 1 0.000000087 -0.000000322 0.000000259 6 7 -0.000000793 0.000000305 -0.000000493 7 7 -0.000001121 0.000000382 -0.000000728 8 7 -0.000000700 0.000000363 -0.000000528 9 7 0.000000412 -0.000000024 0.000000042 10 7 0.000001582 0.000000313 0.000000294 11 6 -0.000001236 0.000000241 -0.000000657 12 6 -0.000000401 0.000000322 -0.000000477 13 6 -0.000000524 0.000000439 -0.000000468 14 6 -0.000000275 -0.000000084 -0.000000015 15 6 -0.000000659 -0.000000464 0.000000060 16 6 -0.000000795 -0.000000710 0.000000201 17 6 -0.000001255 -0.000001001 0.000000329 18 6 -0.000001708 -0.000001298 0.000000120 19 6 -0.000001708 -0.000000095 -0.000000212 20 6 -0.000001148 -0.000000621 -0.000000099 21 6 -0.000000207 0.000000031 -0.000000079 22 6 0.000000320 0.000000135 0.000000076 23 6 0.000001199 0.000000226 0.000000258 24 6 0.000000864 0.000000188 0.000000160 25 6 0.000001047 0.000000171 0.000000214 26 6 0.000001580 0.000000311 0.000000270 27 6 0.000001708 0.000000158 0.000000364 28 6 0.000001329 0.000000231 0.000000221 29 6 0.000000825 0.000000275 0.000000033 30 6 0.000000692 0.000000072 0.000000065 31 6 0.000001411 0.000000399 0.000000595 32 1 -0.000001569 0.000000223 -0.000000759 33 1 -0.000000054 0.000000399 -0.000000325 34 1 -0.000000475 -0.000000718 0.000000360 35 1 -0.000001900 -0.000001292 0.000000295 36 1 -0.000000467 0.000000069 -0.000000262 37 1 0.000001557 0.000000231 0.000000410 38 1 0.000001821 0.000000299 0.000000493 39 1 0.000002074 0.000000335 0.000000561 40 1 0.000000501 0.000000218 0.000000075 41 1 0.000000256 0.000000125 0.000000022 42 1 -0.000000729 0.000000543 -0.000000703 43 1 -0.000000107 0.000000691 -0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000067 Search for a local minimum. Step number 87 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 87 DE= 1.09D-11 DEPred=-6.81D-11 R=-1.60D-01 Trust test=-1.60D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00269 0.00395 0.00471 0.00638 Eigenvalues --- 0.01148 0.01499 0.01588 0.01699 0.01799 Eigenvalues --- 0.01824 0.01864 0.01986 0.02059 0.02074 Eigenvalues --- 0.02090 0.02116 0.02139 0.02146 0.02179 Eigenvalues --- 0.02191 0.02199 0.02212 0.02226 0.02310 Eigenvalues --- 0.02399 0.02485 0.02488 0.02526 0.02544 Eigenvalues --- 0.02651 0.03540 0.04406 0.04758 0.05048 Eigenvalues --- 0.05529 0.06329 0.06557 0.07157 0.07338 Eigenvalues --- 0.07786 0.08374 0.09380 0.12109 0.12767 Eigenvalues --- 0.15299 0.15701 0.15809 0.15947 0.15962 Eigenvalues --- 0.15994 0.16006 0.16010 0.16049 0.16176 Eigenvalues --- 0.16267 0.16531 0.18856 0.21011 0.22032 Eigenvalues --- 0.22669 0.22965 0.23026 0.23623 0.23697 Eigenvalues --- 0.23885 0.24311 0.24735 0.24807 0.24956 Eigenvalues --- 0.25068 0.25286 0.25737 0.25904 0.26378 Eigenvalues --- 0.27528 0.29062 0.32248 0.33523 0.34336 Eigenvalues --- 0.34504 0.34826 0.34972 0.35239 0.35332 Eigenvalues --- 0.35368 0.35401 0.35448 0.35577 0.35791 Eigenvalues --- 0.35826 0.35990 0.36261 0.37029 0.40268 Eigenvalues --- 0.40870 0.41175 0.41398 0.42102 0.42498 Eigenvalues --- 0.43380 0.44432 0.44708 0.45618 0.45802 Eigenvalues --- 0.46449 0.46658 0.46776 0.47310 0.49194 Eigenvalues --- 0.49413 0.51238 0.51712 0.52343 0.52479 Eigenvalues --- 0.54042 0.54376 0.55270 0.56300 0.57089 Eigenvalues --- 0.60155 0.66892 1.27029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-5.75154242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66447 0.33553 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 0.00000 -0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 0.00000 0.00000 -0.00000 0.00000 2.58389 R5 1.82607 0.00000 -0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 -0.00000 0.00000 -0.00000 2.56721 R8 2.49281 -0.00000 -0.00000 0.00000 -0.00000 2.49281 R9 2.55178 0.00000 -0.00000 0.00000 0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 0.00000 0.00000 -0.00000 0.00000 2.54465 R12 2.72089 0.00000 -0.00000 0.00000 0.00000 2.72089 R13 2.53168 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 -0.00000 -0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 -0.00000 0.00000 -0.00000 2.04396 R17 2.04150 -0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 -0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R21 2.95860 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 -0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 -0.00000 0.00000 0.00000 2.63693 R25 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 -0.00000 0.00000 0.00000 2.04770 R27 2.64037 0.00000 -0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 -0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 -0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 -0.00000 0.00000 0.00000 2.61501 R32 2.05072 -0.00000 -0.00000 0.00000 0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 -0.00000 -0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 -0.00000 0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 -0.00000 0.00000 0.00000 2.04978 R40 2.64720 0.00000 0.00000 -0.00000 0.00000 2.64720 R41 2.04928 0.00000 -0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 -0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 -0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 -0.00000 0.00000 0.00000 2.04956 R46 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 A1 1.55455 -0.00000 -0.00000 0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 -0.00000 -0.00000 0.00000 -0.00000 1.78519 A5 1.91591 -0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 0.00000 -0.00000 0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 -0.00000 -0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 0.00000 0.00000 -0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 0.00000 2.15108 A11 2.12096 -0.00000 -0.00000 0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 -0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 -0.00000 0.00000 0.00000 2.21639 A14 2.14132 0.00000 0.00000 -0.00000 0.00000 2.14132 A15 1.95696 -0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 0.00000 -0.00000 0.00000 0.00000 1.87790 A17 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 -0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 0.00000 0.00000 0.00000 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-0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 -0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 -0.00000 0.00000 0.00000 0.00126 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 -0.00000 -0.00000 0.00000 0.00000 -0.00015 D103 0.00038 0.00000 -0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 0.00000 -0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.343297D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196446 5.350187 7.723160 2 9 0 -0.349441 7.412038 1.489278 3 9 0 2.971408 10.154754 4.811135 4 8 0 2.745317 5.923761 5.047994 5 1 0 1.798628 5.737168 4.995727 6 7 0 5.143333 6.097610 1.608026 7 7 0 4.904025 8.155718 2.515010 8 7 0 4.750550 7.200106 3.456644 9 7 0 1.891743 7.720058 8.748353 10 7 0 -0.117107 9.163171 15.934884 11 6 0 5.137806 7.444171 1.428354 12 6 0 4.891390 5.983094 2.897806 13 6 0 4.430260 7.545452 4.817260 14 6 0 2.935067 7.315246 5.140264 15 6 0 2.024678 8.095438 4.133448 16 6 0 1.202128 7.392417 3.247969 17 6 0 0.435214 8.101048 2.335402 18 6 0 0.406696 9.497951 2.326274 19 6 0 1.253124 10.175418 3.178925 20 6 0 2.059725 9.487341 4.041070 21 6 0 2.584433 7.837525 6.475202 22 6 0 2.216608 7.116234 7.597411 23 6 0 1.753635 5.498228 9.345097 24 6 0 1.639255 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062231 6.429263 12.132875 27 6 0 0.706617 6.900058 13.386415 28 6 0 0.548775 8.276651 13.592380 29 6 0 0.751087 9.173227 12.534589 30 6 0 1.105994 8.692033 11.285528 31 6 0 0.181526 8.766093 14.884555 32 1 0 5.317186 7.915505 0.471503 33 1 0 4.802887 5.067300 3.464000 34 1 0 1.185816 6.309772 3.205640 35 1 0 -0.324361 9.998858 1.692557 36 1 0 2.602159 8.914917 6.603879 37 1 0 1.589013 4.616060 9.948803 38 1 0 1.185076 5.360342 11.995471 39 1 0 0.551892 6.208745 14.207472 40 1 0 0.628592 10.238489 12.697440 41 1 0 1.264196 9.377134 10.460264 42 1 0 4.686272 8.593309 4.959626 43 1 0 5.020474 6.926671 5.497959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042305 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790476 4.945398 4.243645 0.000000 5 H 2.783325 4.440110 4.574337 0.966317 0.000000 6 N 6.829176 5.649104 5.606923 4.196914 4.774253 7 N 6.505906 5.404080 3.606015 4.007202 4.652616 8 N 5.305544 5.470406 3.705393 2.860492 3.636318 9 N 2.600030 7.603417 4.753432 4.200944 4.245318 10 N 9.344720 14.553212 11.587060 11.713736 11.622077 11 C 7.256786 5.487679 4.846002 4.597548 5.175917 12 C 5.563032 5.611785 4.974928 3.038496 3.745254 13 C 4.272396 5.825702 2.989439 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522382 3.618717 2.365658 2.464122 2.521123 16 C 5.018636 2.345366 3.633778 2.788992 2.479985 17 C 6.300564 1.344003 4.096247 4.175561 3.811057 18 C 7.038006 2.371358 3.630932 5.064755 4.817359 19 C 6.694982 3.613778 2.370029 4.878181 4.826636 20 C 5.540083 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800697 2.878962 2.392759 2.686602 22 C 1.770633 6.631847 4.191141 2.863748 2.974103 23 C 1.687803 8.354609 6.612339 4.430530 4.356160 24 C 2.559170 8.494005 6.076748 4.895022 4.861296 25 C 3.990339 9.714169 7.079218 6.353916 6.296956 26 C 4.679363 10.781690 8.433986 7.299578 7.208339 27 C 6.057570 11.954885 9.447633 8.639370 8.540986 28 C 6.762156 12.167145 9.300897 9.130575 9.050610 29 C 6.313046 11.238854 8.095984 8.401492 8.350944 30 C 5.004747 9.986151 6.894715 7.018371 6.983736 31 C 8.186202 13.474006 10.544459 10.555084 10.467966 32 H 8.300988 5.779273 5.417501 5.614787 6.131396 33 H 5.001399 5.995315 5.572367 2.734256 3.438093 34 H 4.727596 2.553018 4.533193 2.444446 1.976823 35 H 8.020772 2.594916 4.540035 6.106414 5.794827 36 H 3.758284 6.093417 2.210763 3.374653 3.651014 37 H 2.421034 9.118041 7.680090 5.202408 5.082694 38 H 4.390400 10.814078 8.819981 7.142774 7.036679 39 H 6.744478 12.806748 10.474551 9.422758 9.307684 40 H 7.148226 11.600357 8.227370 9.033904 8.997070 41 H 4.957533 9.324378 5.952472 6.588791 6.587574 42 H 4.934997 6.228734 2.323988 3.301758 4.061691 43 H 3.925806 6.718712 3.884703 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936730 6.036995 0.000000 10 N 15.566912 14.363835 13.537141 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524447 12 C 1.319137 2.206125 1.346571 6.800281 14.323523 13 C 3.592200 2.428422 1.439835 4.682740 12.120113 14 C 4.340021 3.387499 2.478671 3.777658 11.369011 15 C 4.482753 3.303576 2.947890 4.632055 12.041644 16 C 4.460833 3.850182 3.559751 5.553121 12.877646 17 C 5.168097 4.472753 4.548736 6.587304 13.652072 18 C 5.874855 4.697146 5.042508 6.827105 13.622801 19 C 5.850638 4.224814 4.600174 6.120062 12.869214 20 C 5.188315 3.491722 3.579600 5.030907 12.095722 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743593 5.842392 4.855291 1.339705 8.896608 23 C 8.468269 7.977299 6.822885 2.304714 7.768962 24 C 8.874418 8.025369 7.009409 1.339942 6.856458 25 C 10.296609 9.332823 8.372385 2.436479 5.385724 26 C 11.293265 10.499684 9.459116 3.716077 4.829116 27 C 12.611852 11.721023 10.725846 4.856804 3.506407 28 C 13.018560 11.903401 11.024835 5.057465 2.591648 29 C 12.171319 10.893768 10.114247 4.212882 3.509397 30 C 10.802092 9.572600 8.763564 2.828320 4.830575 31 C 14.422432 13.254441 12.406669 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437894 33 H 2.149903 3.232512 2.133461 6.590620 14.018040 34 H 4.273092 4.208273 3.682801 5.762718 13.110040 35 H 6.717332 5.604427 6.058030 7.738753 14.268328 36 H 6.273223 4.753296 4.178665 2.555612 9.722330 37 H 9.186770 8.875797 7.669468 3.341785 7.708451 38 H 11.140483 10.560485 9.434453 4.075710 5.628158 39 H 13.410433 12.627171 11.584120 5.820760 3.487140 40 H 12.669052 11.238290 10.564782 4.851117 3.491908 41 H 10.206130 8.824244 8.120641 2.463809 5.650243 42 H 4.203646 2.493000 2.050390 4.788154 11.993894 43 H 3.979198 3.228329 2.077160 4.580773 11.845930 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260436 1.546909 0.000000 15 C 4.175313 3.769196 2.560646 1.565627 0.000000 16 C 4.336270 3.964777 3.592622 2.567064 1.398178 17 C 4.834107 4.965836 4.735895 3.838490 2.399874 18 C 5.235233 5.726547 5.119212 4.367540 2.801926 19 C 5.061123 5.558020 4.437912 3.854396 2.415104 20 C 4.524976 4.648132 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498231 1.475729 2.421498 22 C 6.833608 5.524921 3.579627 2.567754 3.604819 23 C 8.826898 7.186665 5.644179 4.730534 5.829258 24 C 9.026534 7.612852 5.691738 4.790217 5.745883 25 C 10.389375 9.037846 7.010305 6.158537 7.019348 26 C 11.499005 10.007398 8.130666 7.293085 8.227592 27 C 12.764275 11.329787 9.365494 8.552039 9.422506 28 C 13.027499 11.768288 9.623061 8.834984 9.575099 29 C 12.065711 10.962966 8.703053 7.930819 8.565210 30 C 10.722712 9.592781 7.362329 6.557844 7.235479 31 C 14.400747 13.176116 10.995096 10.229278 10.928554 32 H 1.081618 3.130889 4.450751 5.275617 4.927761 33 H 3.147307 1.080318 2.848051 3.369254 4.163679 34 H 4.479267 3.732660 3.827616 2.795287 2.180166 35 H 6.035850 6.692013 6.195917 5.450902 3.885735 36 H 5.947995 5.250822 2.899896 2.193614 2.666094 37 H 9.653507 7.905127 6.556429 5.676223 6.790746 38 H 11.473028 9.843378 8.175123 7.340162 8.366426 39 H 13.633148 12.115721 10.247176 9.440240 10.354452 40 H 12.455261 11.502724 9.154364 8.424731 8.937768 41 H 10.015817 9.048028 6.724769 5.945216 6.499975 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381835 1.366510 0.000000 21 C 3.538915 4.671887 4.971232 4.254829 2.987007 22 C 4.474717 5.641982 6.060795 5.459847 4.277186 23 C 6.408361 7.592676 8.189988 7.755533 6.643750 24 C 6.517560 7.594723 7.959688 7.358779 6.286143 25 C 7.820584 8.806836 9.050455 8.391012 7.397352 26 C 8.938054 9.958840 10.296407 9.707901 8.707706 27 C 10.162483 11.119394 11.365110 10.734035 9.790833 28 C 10.402672 11.258920 11.333000 10.608556 9.745576 29 C 9.466574 10.260251 10.219283 9.422572 8.599480 30 C 8.142519 8.994663 9.022569 8.242518 7.350122 31 C 11.761749 12.569323 12.581603 11.838762 11.028554 32 H 4.991602 5.228977 5.482446 5.380887 5.081686 33 H 4.291656 5.436352 6.344413 6.226954 5.233996 34 H 1.083596 2.128236 3.397764 3.866325 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843334 3.890896 2.681398 37 H 7.263541 8.452234 9.128728 8.766444 7.671523 38 H 8.980446 10.069294 10.546044 10.045948 9.003867 39 H 11.042400 12.022499 12.328943 11.741170 10.787886 40 H 9.885423 10.581960 10.399939 9.539190 8.805970 41 H 7.480652 8.266135 8.179957 7.324976 6.469240 42 H 4.063395 5.019997 5.105653 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730217 3.019367 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470041 5.545691 4.968257 3.756249 2.421082 30 C 5.104430 4.161588 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863204 10.017689 11.360723 33 H 4.654354 5.288862 6.638594 7.237687 8.683236 34 H 3.870425 4.582638 6.218839 6.559047 7.926901 35 H 6.000511 7.045093 9.117845 8.853709 9.880123 36 H 1.085194 2.090698 4.461842 3.871138 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210315 4.846663 2.714177 2.746280 2.166531 39 H 8.159176 6.876607 5.058826 4.653252 3.404733 40 H 6.950266 6.187129 5.913883 4.624603 3.405423 41 H 4.471481 3.770237 4.065595 2.666618 2.148207 42 H 2.699242 3.903704 6.116555 5.923468 7.116794 43 H 2.778300 3.507891 5.245298 5.415560 6.729260 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502046 13.750762 13.965156 12.959520 11.631005 33 H 9.539226 10.890030 11.444714 10.749479 9.379872 34 H 8.928890 10.209126 10.590505 9.768196 8.424140 35 H 11.120471 12.141326 12.055461 10.926477 9.786665 36 H 6.254571 7.324994 7.311834 6.218240 4.919963 37 H 2.887105 4.220480 5.268555 5.306239 4.316677 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322997 9.471829 9.578288 8.555820 7.269469 43 H 7.741912 8.990985 9.345490 8.531637 7.206636 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863402 4.163150 0.000000 34 H 11.976609 5.207888 3.833235 0.000000 35 H 13.259126 6.136642 7.331230 4.263732 0.000000 36 H 8.628512 6.780577 5.431961 4.510082 5.818980 37 H 6.600412 10.705365 7.251570 6.964300 10.039975 38 H 4.577451 12.506200 9.271484 8.840959 11.399310 39 H 2.671262 14.638918 11.610170 11.020544 13.105567 40 H 2.674189 13.298598 11.376394 10.287837 11.048665 41 H 4.595639 10.878347 8.946771 7.876829 8.932118 42 H 10.900771 4.582654 3.831870 4.532571 6.144571 43 H 10.719471 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611535 2.214942 0.000000 39 H 8.327160 4.663532 2.452276 0.000000 40 H 6.540513 6.331597 4.959713 4.304059 0.000000 41 H 4.107980 4.799472 4.300900 4.958593 2.480097 42 H 2.674047 7.092490 8.497856 10.406820 8.890735 43 H 3.320305 6.076500 7.705928 9.815256 9.060314 41 42 43 41 H 0.000000 42 H 6.525489 0.000000 43 H 6.688711 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941497098 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3459 1166. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2668 591. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000844 0.000000101 0.000000296 2 9 -0.000001212 -0.000001363 0.000000569 3 9 -0.000001336 -0.000000065 -0.000000530 4 8 0.000000159 -0.000000099 0.000000016 5 1 0.000000075 -0.000000313 0.000000320 6 7 -0.000000731 0.000000282 -0.000000582 7 7 -0.000001204 0.000000264 -0.000000672 8 7 -0.000000599 0.000000380 -0.000000561 9 7 0.000000425 0.000000110 0.000000094 10 7 0.000001612 0.000000327 0.000000342 11 6 -0.000001204 0.000000286 -0.000000676 12 6 -0.000000497 0.000000430 -0.000000396 13 6 -0.000000431 0.000000415 -0.000000487 14 6 -0.000000479 0.000000169 -0.000000236 15 6 -0.000000772 -0.000000398 -0.000000038 16 6 -0.000000748 -0.000000624 0.000000263 17 6 -0.000001156 -0.000000948 0.000000356 18 6 -0.000001632 -0.000001085 0.000000174 19 6 -0.000001594 -0.000000750 -0.000000022 20 6 -0.000001123 -0.000000297 -0.000000153 21 6 -0.000000166 0.000000086 -0.000000105 22 6 0.000000260 0.000000114 -0.000000012 23 6 0.000001150 0.000000118 0.000000280 24 6 0.000000813 0.000000197 0.000000252 25 6 0.000001029 0.000000210 0.000000223 26 6 0.000001537 0.000000255 0.000000379 27 6 0.000001657 0.000000339 0.000000420 28 6 0.000001338 0.000000249 0.000000259 29 6 0.000000807 0.000000197 0.000000193 30 6 0.000000667 0.000000149 0.000000108 31 6 0.000001450 0.000000296 0.000000313 32 1 -0.000001557 0.000000211 -0.000000772 33 1 -0.000000036 0.000000399 -0.000000318 34 1 -0.000000475 -0.000000705 0.000000359 35 1 -0.000001906 -0.000001310 0.000000289 36 1 -0.000000462 0.000000095 -0.000000225 37 1 0.000001605 0.000000150 0.000000483 38 1 0.000001832 0.000000267 0.000000468 39 1 0.000002078 0.000000334 0.000000522 40 1 0.000000546 0.000000182 0.000000056 41 1 0.000000297 0.000000136 0.000000006 42 1 -0.000000749 0.000000525 -0.000000685 43 1 -0.000000116 0.000000685 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000026 Search for a local minimum. Step number 88 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 88 DE= -4.96D-11 DEPred=-1.34D-11 R= 3.69D+00 Trust test= 3.69D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00260 0.00411 0.00468 0.00610 Eigenvalues --- 0.01147 0.01517 0.01579 0.01696 0.01783 Eigenvalues --- 0.01807 0.01845 0.01979 0.02058 0.02074 Eigenvalues --- 0.02098 0.02117 0.02139 0.02146 0.02181 Eigenvalues --- 0.02191 0.02199 0.02212 0.02225 0.02340 Eigenvalues --- 0.02406 0.02486 0.02502 0.02518 0.02537 Eigenvalues --- 0.02638 0.03533 0.04376 0.04769 0.05050 Eigenvalues --- 0.05530 0.06221 0.06565 0.07084 0.07344 Eigenvalues --- 0.07816 0.08376 0.09353 0.12117 0.12727 Eigenvalues --- 0.15262 0.15715 0.15831 0.15950 0.15953 Eigenvalues --- 0.15994 0.16006 0.16009 0.16053 0.16164 Eigenvalues --- 0.16252 0.16505 0.18880 0.20751 0.22037 Eigenvalues --- 0.22665 0.22964 0.23024 0.23622 0.23725 Eigenvalues --- 0.23873 0.24297 0.24730 0.24824 0.24968 Eigenvalues --- 0.25057 0.25287 0.25740 0.25902 0.26372 Eigenvalues --- 0.27503 0.29121 0.32225 0.33579 0.34340 Eigenvalues --- 0.34389 0.34814 0.34971 0.35234 0.35331 Eigenvalues --- 0.35369 0.35402 0.35450 0.35578 0.35770 Eigenvalues --- 0.35836 0.35989 0.36268 0.36996 0.40158 Eigenvalues --- 0.40685 0.40988 0.41290 0.42068 0.42496 Eigenvalues --- 0.43396 0.44456 0.44811 0.45617 0.45945 Eigenvalues --- 0.46430 0.46667 0.46806 0.47445 0.49046 Eigenvalues --- 0.49454 0.51298 0.51759 0.52418 0.52582 Eigenvalues --- 0.53721 0.54415 0.55218 0.56504 0.57163 Eigenvalues --- 0.60114 0.66980 1.27049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-7.23182757D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.75089523D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 -0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 -0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10009 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 -0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 -0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 -0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86981 -0.00000 0.00000 -0.00001 -0.00001 -2.86982 D6 -0.77011 -0.00000 0.00000 -0.00001 -0.00001 -0.77012 D7 1.29464 0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 0.00000 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0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 0.00000 0.00000 0.00000 0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D30 1.14578 0.00000 0.00000 0.00000 0.00000 1.14578 D31 -0.96697 0.00000 0.00000 0.00000 0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 0.00000 0.00000 0.00000 0.00000 1.12297 D35 -0.92082 -0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 -0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 0.00000 0.00000 -3.07158 D38 1.16781 -0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04702 D40 -3.12787 0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08429 -0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 -0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 -0.00000 0.00000 -0.00000 -0.00000 1.02252 D45 0.09482 -0.00000 0.00000 0.00000 0.00000 0.09483 D46 -3.03372 -0.00000 0.00000 0.00000 0.00000 -3.03372 D47 -1.96088 0.00000 0.00000 0.00001 0.00001 -1.96087 D48 1.19376 -0.00000 0.00000 0.00000 0.00000 1.19377 D49 2.22410 0.00000 0.00000 0.00001 0.00001 2.22411 D50 -0.90444 -0.00000 0.00000 0.00000 0.00000 -0.90444 D51 -3.10619 0.00000 0.00000 0.00000 0.00000 -3.10619 D52 -0.03186 0.00000 0.00000 0.00000 0.00000 -0.03186 D53 -0.02331 0.00000 0.00000 -0.00000 -0.00000 -0.02331 D54 3.05102 -0.00000 0.00000 0.00000 0.00000 3.05102 D55 0.06023 -0.00000 0.00000 -0.00000 -0.00000 0.06023 D56 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D57 -3.02156 -0.00000 0.00000 -0.00000 -0.00000 -3.02156 D58 0.07757 0.00000 0.00000 -0.00000 -0.00000 0.07757 D59 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 0.00000 0.00000 -0.06255 D61 0.06313 0.00000 0.00000 0.00000 0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D63 -3.10828 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0.00000 -0.00002 -0.00002 0.07054 D82 -3.07085 -0.00000 0.00000 -0.00002 -0.00002 -3.07087 D83 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D85 0.00256 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 0.00000 0.00000 -0.00000 -0.00000 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13915 D88 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D90 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 0.00000 0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.795748D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196447 5.350187 7.723161 2 9 0 -0.349429 7.412029 1.489258 3 9 0 2.971390 10.154756 4.811135 4 8 0 2.745311 5.923762 5.047994 5 1 0 1.798623 5.737167 4.995729 6 7 0 5.143341 6.097614 1.608034 7 7 0 4.904025 8.155722 2.515015 8 7 0 4.750548 7.200111 3.456650 9 7 0 1.891735 7.720058 8.748353 10 7 0 -0.117092 9.163170 15.934890 11 6 0 5.137812 7.444176 1.428362 12 6 0 4.891392 5.983099 2.897813 13 6 0 4.430252 7.545456 4.817264 14 6 0 2.935058 7.315248 5.140264 15 6 0 2.024672 8.095437 4.133442 16 6 0 1.202130 7.392414 3.247958 17 6 0 0.435218 8.101042 2.335387 18 6 0 0.406696 9.497944 2.326258 19 6 0 1.253116 10.175414 3.178915 20 6 0 2.059715 9.487340 4.041064 21 6 0 2.584420 7.837526 6.475200 22 6 0 2.216600 7.116235 7.597411 23 6 0 1.753638 5.498227 9.345099 24 6 0 1.639253 6.840775 9.727414 25 6 0 1.264652 7.316665 11.067938 26 6 0 1.062216 6.429261 12.132873 27 6 0 0.706605 6.900056 13.386414 28 6 0 0.548783 8.276650 13.592384 29 6 0 0.751110 9.173227 12.534597 30 6 0 1.106014 8.692033 11.285536 31 6 0 0.181538 8.766092 14.884560 32 1 0 5.317195 7.915509 0.471510 33 1 0 4.802889 5.067305 3.464008 34 1 0 1.185822 6.309768 3.205629 35 1 0 -0.324357 9.998849 1.692536 36 1 0 2.602141 8.914919 6.603877 37 1 0 1.589025 4.616059 9.948807 38 1 0 1.185045 5.360338 11.995465 39 1 0 0.551868 6.208741 14.207468 40 1 0 0.628630 10.238491 12.697453 41 1 0 1.264228 9.377136 10.460274 42 1 0 4.686261 8.593314 4.959631 43 1 0 5.020465 6.926678 5.497967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042317 0.000000 3 F 5.671359 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783326 4.440116 4.574337 0.966317 0.000000 6 N 6.829173 5.649099 5.606926 4.196914 4.774257 7 N 6.505904 5.404076 3.606020 4.007202 4.652620 8 N 5.305541 5.470403 3.705396 2.860492 3.636321 9 N 2.600030 7.603431 4.753431 4.200944 4.245317 10 N 9.344720 14.553239 11.587057 11.713737 11.622079 11 C 7.256784 5.487673 4.846007 4.597548 5.175922 12 C 5.563029 5.611780 4.974931 3.038496 3.745258 13 C 4.272392 5.825700 2.989441 2.349926 3.198005 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522387 3.618717 2.365658 2.464122 2.521126 16 C 5.018645 2.345366 3.633778 2.788992 2.479990 17 C 6.300574 1.344003 4.096247 4.175561 3.811062 18 C 7.038015 2.371358 3.630932 5.064755 4.817363 19 C 6.694988 3.613777 2.370029 4.878180 4.826638 20 C 5.540087 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800701 2.878961 2.392759 2.686600 22 C 1.770634 6.631857 4.191140 2.863748 2.974102 23 C 1.687803 8.354625 6.612338 4.430531 4.356161 24 C 2.559170 8.494022 6.076747 4.895023 4.861296 25 C 3.990340 9.714189 7.079216 6.353917 6.296957 26 C 4.679363 10.781703 8.433986 7.299579 7.208337 27 C 6.057571 11.954901 9.447632 8.639371 8.540985 28 C 6.762157 12.167169 9.300895 9.130576 9.050611 29 C 6.313046 11.238884 8.095981 8.401493 8.350948 30 C 5.004747 9.986179 6.894712 7.018372 6.983739 31 C 8.186202 13.474031 10.544456 10.555085 10.467967 32 H 8.300987 5.779267 5.417506 5.614788 6.131401 33 H 5.001395 5.995311 5.572369 2.734256 3.438095 34 H 4.727605 2.553019 4.533193 2.444445 1.976829 35 H 8.020782 2.594916 4.540035 6.106414 5.794831 36 H 3.758284 6.093420 2.210761 3.374654 3.651012 37 H 2.421034 9.118060 7.680089 5.202409 5.082696 38 H 4.390401 10.814085 8.819981 7.142775 7.036674 39 H 6.744479 12.806760 10.474550 9.422758 9.307681 40 H 7.148226 11.600393 8.227366 9.033905 8.997075 41 H 4.957534 9.324412 5.952468 6.588792 6.587580 42 H 4.934992 6.228732 2.323991 3.301758 4.061692 43 H 3.925798 6.718710 3.884705 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011830 6.936728 6.036993 0.000000 10 N 15.566907 14.363829 13.537134 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524443 12 C 1.319137 2.206125 1.346571 6.800279 14.323517 13 C 3.592200 2.428422 1.439835 4.682736 12.120105 14 C 4.340022 3.387500 2.478672 3.777659 11.369010 15 C 4.482753 3.303575 2.947890 4.632061 12.041652 16 C 4.460830 3.850178 3.559748 5.553130 12.877662 17 C 5.168093 4.472749 4.548734 6.587315 13.652093 18 C 5.874853 4.697143 5.042507 6.827117 13.622822 19 C 5.850638 4.224814 4.600173 6.120070 12.869228 20 C 5.188316 3.491723 3.579601 5.030912 12.095729 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743592 5.842391 4.855289 1.339705 8.896607 23 C 8.468265 7.977296 6.822881 2.304714 7.768963 24 C 8.874415 8.025367 7.009405 1.339942 6.856459 25 C 10.296606 9.332820 8.372381 2.436479 5.385724 26 C 11.293264 10.499683 9.459115 3.716078 4.829116 27 C 12.611850 11.721021 10.725844 4.856804 3.506407 28 C 13.018556 11.903396 11.024830 5.057464 2.591648 29 C 12.171313 10.893761 10.114238 4.212881 3.509397 30 C 10.802086 9.572593 8.763556 2.828319 4.830575 31 C 14.422427 13.254436 12.406663 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437890 33 H 2.149903 3.232512 2.133460 6.590617 14.018032 34 H 4.273087 4.208269 3.682797 5.762727 13.110056 35 H 6.717328 5.604424 6.058028 7.738767 14.268355 36 H 6.273224 4.753297 4.178667 2.555611 9.722328 37 H 9.186765 8.875792 7.669462 3.341785 7.708453 38 H 11.140485 10.560488 9.434455 4.075711 5.628158 39 H 13.410433 12.627171 11.584119 5.820760 3.487140 40 H 12.669044 11.238281 10.564771 4.851116 3.491907 41 H 10.206123 8.824235 8.120630 2.463808 5.650243 42 H 4.203646 2.493000 2.050390 4.788149 11.993884 43 H 3.979198 3.228329 2.077160 4.580766 11.845917 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318213 3.260437 1.546910 0.000000 15 C 4.175313 3.769195 2.560645 1.565626 0.000000 16 C 4.336266 3.964774 3.592620 2.567064 1.398178 17 C 4.834103 4.965832 4.735893 3.838490 2.399874 18 C 5.235231 5.726545 5.119211 4.367540 2.801926 19 C 5.061122 5.558019 4.437911 3.854396 2.415104 20 C 4.524977 4.648132 3.161146 2.586977 1.395405 21 C 5.669666 4.643137 2.498230 1.475729 2.421501 22 C 6.833607 5.524919 3.579623 2.567754 3.604823 23 C 8.826895 7.186661 5.644174 4.730534 5.829264 24 C 9.026532 7.612849 5.691733 4.790217 5.745889 25 C 10.389372 9.037841 7.010299 6.158537 7.019355 26 C 11.499004 10.007396 8.130664 7.293086 8.227598 27 C 12.764274 11.329784 9.365491 8.552040 9.422512 28 C 13.027495 11.768283 9.623054 8.834984 9.575107 29 C 12.065705 10.962958 8.703042 7.930818 8.565220 30 C 10.722706 9.592774 7.362319 6.557843 7.235489 31 C 14.400743 13.176110 10.995089 10.229278 10.928562 32 H 1.081618 3.130889 4.450751 5.275618 4.927760 33 H 3.147307 1.080318 2.848051 3.369254 4.163678 34 H 4.479262 3.732655 3.827613 2.795286 2.180165 35 H 6.035846 6.692009 6.195916 5.450902 3.885736 36 H 5.947997 5.250823 2.899897 2.193614 2.666096 37 H 9.653503 7.905121 6.556422 5.676223 6.790753 38 H 11.473030 9.843379 8.175126 7.340164 8.366429 39 H 13.633148 12.115720 10.247175 9.440241 10.354456 40 H 12.455253 11.502714 9.154351 8.424729 8.937779 41 H 10.015809 9.048018 6.724755 5.945214 6.499987 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538919 4.671890 4.971236 4.254831 2.987008 22 C 4.474725 5.641990 6.060803 5.459852 4.277190 23 C 6.408372 7.592689 8.190001 7.755541 6.643755 24 C 6.517571 7.594737 7.959701 7.358788 6.286149 25 C 7.820597 8.806853 9.050471 8.391023 7.397358 26 C 8.938063 9.958851 10.296418 9.707908 8.707711 27 C 10.162493 11.119407 11.365123 10.734044 9.790838 28 C 10.402686 11.258939 11.333019 10.608569 9.745583 29 C 9.466593 10.260275 10.219307 9.422589 8.599489 30 C 8.142537 8.994687 9.022593 8.242534 7.350131 31 C 11.761765 12.569343 12.581623 11.838775 11.028560 32 H 4.991598 5.228972 5.482444 5.380887 5.081687 33 H 4.291652 5.436349 6.344411 6.226953 5.233996 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142868 1.089472 2.174608 3.385414 36 H 3.942112 4.855714 4.843337 3.890897 2.681399 37 H 7.263554 8.452250 9.128743 8.766453 7.671528 38 H 8.980451 10.069300 10.546050 10.045952 9.003870 39 H 11.042408 12.022509 12.328953 11.741177 10.787890 40 H 9.885444 10.581989 10.399968 9.539210 8.805980 41 H 7.480674 8.266164 8.179986 7.324996 6.469251 42 H 4.063393 5.019995 5.105652 4.178573 2.922634 43 H 4.456359 5.692585 6.161007 5.488643 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025743 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415588 6.329920 5.216392 4.264839 2.794077 29 C 6.470040 5.545691 4.968258 3.756249 2.421082 30 C 5.104429 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596850 7.812233 9.863202 10.017687 11.360721 33 H 4.654354 5.288859 6.638589 7.237683 8.683231 34 H 3.870428 4.582645 6.218850 6.559058 7.926913 35 H 6.000515 7.045103 9.117860 8.853726 9.880143 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941249 38 H 6.210317 4.846665 2.714176 2.746280 2.166531 39 H 8.159177 6.876608 5.058826 4.653252 3.404733 40 H 6.950264 6.187129 5.913883 4.624603 3.405423 41 H 4.471479 3.770236 4.065596 2.666618 2.148207 42 H 2.699241 3.903700 6.116549 5.923462 7.116787 43 H 2.778299 3.507885 5.245289 5.415551 6.729249 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502046 13.750761 13.965153 12.959516 11.631001 33 H 9.539224 10.890026 11.444707 10.749470 9.379864 34 H 8.928899 10.209137 10.590520 9.768214 8.424159 35 H 11.120485 12.141342 12.055485 10.926507 9.786693 36 H 6.254571 7.324994 7.311833 6.218238 4.919960 37 H 2.887105 4.220480 5.268556 5.306241 4.316678 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322995 9.471825 9.578279 8.555807 7.269456 43 H 7.741908 8.990979 9.345478 8.531620 7.206619 31 32 33 34 35 31 C 0.000000 32 H 15.324310 0.000000 33 H 12.863395 4.163150 0.000000 34 H 11.976625 5.207883 3.833229 0.000000 35 H 13.259152 6.136638 7.331227 4.263732 0.000000 36 H 8.628510 6.780579 5.431961 4.510084 5.818983 37 H 6.600413 10.705362 7.251563 6.964314 10.039993 38 H 4.577451 12.506202 9.271485 8.840963 11.399316 39 H 2.671262 14.638918 11.610168 11.020552 13.105579 40 H 2.674189 13.298592 11.376384 10.287859 11.048701 41 H 4.595639 10.878341 8.946760 7.876851 8.932153 42 H 10.900762 4.582654 3.831871 4.532569 6.144569 43 H 10.719459 5.131384 2.764344 4.509975 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611537 2.214941 0.000000 39 H 8.327161 4.663532 2.452276 0.000000 40 H 6.540509 6.331599 4.959713 4.304058 0.000000 41 H 4.107975 4.799474 4.300900 4.958593 2.480097 42 H 2.674048 7.092483 8.497859 10.406819 8.890718 43 H 3.320305 6.076489 7.705930 9.815254 9.060293 41 42 43 41 H 0.000000 42 H 6.525471 0.000000 43 H 6.688689 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169518 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4938700322 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000012 -0.000007 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1503. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2257 199. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 3264 2538. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 4 cycles NFock= 4 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 0.000000819 0.000000124 0.000000311 2 9 -0.000001147 -0.000001323 0.000000623 3 9 -0.000001209 0.000000008 -0.000000465 4 8 0.000000071 -0.000000013 0.000000047 5 1 0.000000077 -0.000000332 0.000000272 6 7 -0.000000815 0.000000298 -0.000000523 7 7 -0.000001138 0.000000329 -0.000000674 8 7 -0.000000710 0.000000340 -0.000000566 9 7 0.000000348 0.000000151 0.000000053 10 7 0.000001580 0.000000333 0.000000354 11 6 -0.000001206 0.000000281 -0.000000680 12 6 -0.000000390 0.000000392 -0.000000400 13 6 -0.000000500 0.000000413 -0.000000528 14 6 -0.000000261 0.000000082 -0.000000128 15 6 -0.000000710 -0.000000502 0.000000096 16 6 -0.000000840 -0.000000715 0.000000171 17 6 -0.000001242 -0.000001060 0.000000294 18 6 -0.000001596 -0.000001037 0.000000191 19 6 -0.000001658 -0.000000631 -0.000000119 20 6 -0.000001201 -0.000000242 -0.000000168 21 6 -0.000000170 0.000000031 -0.000000186 22 6 0.000000329 0.000000042 0.000000073 23 6 0.000001180 0.000000176 0.000000253 24 6 0.000000880 0.000000094 0.000000242 25 6 0.000001038 0.000000219 0.000000216 26 6 0.000001538 0.000000257 0.000000357 27 6 0.000001682 0.000000354 0.000000445 28 6 0.000001319 0.000000245 0.000000317 29 6 0.000000794 0.000000190 0.000000186 30 6 0.000000678 0.000000135 0.000000103 31 6 0.000001492 0.000000277 0.000000260 32 1 -0.000001571 0.000000219 -0.000000757 33 1 -0.000000040 0.000000392 -0.000000314 34 1 -0.000000470 -0.000000707 0.000000383 35 1 -0.000001915 -0.000001321 0.000000312 36 1 -0.000000462 0.000000134 -0.000000250 37 1 0.000001572 0.000000195 0.000000439 38 1 0.000001829 0.000000278 0.000000471 39 1 0.000002081 0.000000341 0.000000509 40 1 0.000000528 0.000000186 0.000000050 41 1 0.000000271 0.000000132 -0.000000003 42 1 -0.000000727 0.000000548 -0.000000691 43 1 -0.000000132 0.000000689 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000024 Search for a local minimum. Step number 89 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 89 DE= -2.09D-11 DEPred=-1.80D-12 R= 1.16D+01 Trust test= 1.16D+01 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00269 0.00407 0.00473 0.00649 Eigenvalues --- 0.01152 0.01508 0.01589 0.01697 0.01803 Eigenvalues --- 0.01833 0.01870 0.01983 0.02057 0.02075 Eigenvalues --- 0.02094 0.02116 0.02139 0.02147 0.02181 Eigenvalues --- 0.02191 0.02198 0.02212 0.02225 0.02332 Eigenvalues --- 0.02402 0.02487 0.02496 0.02525 0.02545 Eigenvalues --- 0.02639 0.03538 0.04398 0.04756 0.05050 Eigenvalues --- 0.05529 0.06260 0.06564 0.07111 0.07331 Eigenvalues --- 0.07787 0.08370 0.09353 0.12067 0.12742 Eigenvalues --- 0.15230 0.15711 0.15819 0.15952 0.15956 Eigenvalues --- 0.15994 0.16006 0.16008 0.16043 0.16160 Eigenvalues --- 0.16250 0.16497 0.18844 0.20931 0.22034 Eigenvalues --- 0.22660 0.22964 0.23021 0.23595 0.23708 Eigenvalues --- 0.23877 0.24276 0.24741 0.24833 0.24963 Eigenvalues --- 0.25054 0.25284 0.25751 0.25898 0.26348 Eigenvalues --- 0.27495 0.29103 0.32244 0.33533 0.34336 Eigenvalues --- 0.34445 0.34808 0.34972 0.35235 0.35332 Eigenvalues --- 0.35369 0.35405 0.35451 0.35577 0.35772 Eigenvalues --- 0.35826 0.35983 0.36290 0.37031 0.40216 Eigenvalues --- 0.40689 0.40912 0.41337 0.42027 0.42495 Eigenvalues --- 0.43418 0.44392 0.44834 0.45621 0.45949 Eigenvalues --- 0.46450 0.46662 0.46799 0.47387 0.48997 Eigenvalues --- 0.49432 0.51307 0.51713 0.52389 0.52468 Eigenvalues --- 0.53740 0.54376 0.55294 0.56402 0.57070 Eigenvalues --- 0.60123 0.66920 1.27023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-8.54711894D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.45508465D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 -0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 -0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94745 A50 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 -0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 -0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 -0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 -0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D5 -2.86982 0.00000 0.00000 0.00001 0.00001 -2.86982 D6 -0.77012 0.00000 0.00000 0.00001 0.00001 -0.77012 D7 1.29464 -0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 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0.00000 0.00000 0.00948 D27 -3.08130 -0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 -0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 -0.00000 -0.00000 -3.07159 D38 1.16781 0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04702 0.00000 0.00000 0.00000 0.00000 -0.04701 D40 -3.12787 0.00000 0.00000 0.00000 0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 0.00000 0.00000 1.99656 D42 -1.08430 -0.00000 0.00000 0.00000 0.00000 -1.08430 D43 -2.17980 0.00000 0.00000 0.00000 0.00000 -2.17980 D44 1.02252 0.00000 0.00000 0.00000 0.00000 1.02253 D45 0.09483 0.00000 0.00000 -0.00000 -0.00000 0.09483 D46 -3.03372 0.00000 0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96087 -0.00000 0.00000 -0.00000 -0.00000 -1.96088 D48 1.19377 0.00000 0.00000 -0.00000 -0.00000 1.19377 D49 2.22411 -0.00000 0.00000 -0.00000 -0.00000 2.22411 D50 -0.90444 -0.00000 0.00000 -0.00000 -0.00000 -0.90444 D51 -3.10619 -0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 -0.00000 0.00000 -0.00000 -0.00000 -0.03186 D53 -0.02331 -0.00000 0.00000 0.00000 0.00000 -0.02331 D54 3.05102 0.00000 0.00000 -0.00000 -0.00000 3.05102 D55 0.06023 0.00000 0.00000 0.00000 0.00000 0.06023 D56 -3.12382 0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 0.00000 0.00000 -0.00000 -0.00000 -3.02156 D58 0.07757 0.00000 0.00000 0.00000 0.00000 0.07757 D59 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 0.00000 0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09826 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 -0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 0.00000 0.00000 0.00000 0.00000 0.08472 D72 -3.11445 0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00585 -0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 0.00000 0.00000 0.00001 0.00001 -3.12783 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 -3.08222 0.00000 0.00000 0.00005 0.00005 -3.08217 D80 0.05955 0.00000 0.00000 0.00005 0.00005 0.05960 D81 0.07054 0.00000 0.00000 0.00005 0.00005 0.07060 D82 -3.07087 0.00000 0.00000 0.00005 0.00005 -3.07082 D83 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00000 0.00000 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00257 D86 -3.13376 0.00000 0.00000 0.00001 0.00001 -3.13375 D87 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.041774D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196435 5.350187 7.723157 2 9 0 -0.349436 7.412052 1.489269 3 9 0 2.971414 10.154754 4.811136 4 8 0 2.745307 5.923762 5.047993 5 1 0 1.798618 5.737172 4.995724 6 7 0 5.143331 6.097600 1.608031 7 7 0 4.904029 8.155710 2.515013 8 7 0 4.750549 7.200099 3.456647 9 7 0 1.891740 7.720059 8.748353 10 7 0 -0.117103 9.163166 15.934887 11 6 0 5.137810 7.444162 1.428358 12 6 0 4.891385 5.983086 2.897810 13 6 0 4.430257 7.545447 4.817262 14 6 0 2.935063 7.315246 5.140264 15 6 0 2.024679 8.095442 4.133446 16 6 0 1.202128 7.392425 3.247964 17 6 0 0.435219 8.101059 2.335396 18 6 0 0.406706 9.497962 2.326269 19 6 0 1.253134 10.175425 3.178922 20 6 0 2.059731 9.487345 4.041068 21 6 0 2.584429 7.837525 6.475201 22 6 0 2.216602 7.116235 7.597410 23 6 0 1.753626 5.498229 9.345095 24 6 0 1.639252 6.840777 9.727412 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062265 6.429265 12.132883 27 6 0 0.706652 6.900058 13.386424 28 6 0 0.548777 8.276649 13.592382 29 6 0 0.751057 9.173223 12.534583 30 6 0 1.105963 8.692030 11.285522 31 6 0 0.181529 8.766089 14.884557 32 1 0 5.317193 7.915494 0.471507 33 1 0 4.802877 5.067293 3.464005 34 1 0 1.185813 6.309779 3.205634 35 1 0 -0.324346 9.998872 1.692550 36 1 0 2.602158 8.914918 6.603879 37 1 0 1.589001 4.616061 9.948801 38 1 0 1.185137 5.360346 11.995485 39 1 0 0.551953 6.208746 14.207487 40 1 0 0.628537 10.238484 12.697430 41 1 0 1.264140 9.377131 10.460252 42 1 0 4.686273 8.593303 4.959628 43 1 0 5.020468 6.926664 5.497963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042308 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790476 4.945398 4.243645 0.000000 5 H 2.783326 4.440111 4.574337 0.966317 0.000000 6 N 6.829172 5.649104 5.606925 4.196913 4.774252 7 N 6.505904 5.404080 3.606018 4.007201 4.652616 8 N 5.305542 5.470406 3.705395 2.860491 3.636318 9 N 2.600030 7.603423 4.753432 4.200944 4.245319 10 N 9.344719 14.553221 11.587062 11.713736 11.622078 11 C 7.256784 5.487678 4.846006 4.597547 5.175917 12 C 5.563029 5.611785 4.974929 3.038495 3.745253 13 C 4.272394 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522384 3.618717 2.365658 2.464122 2.521124 16 C 5.018639 2.345366 3.633778 2.788992 2.479986 17 C 6.300567 1.344003 4.096247 4.175561 3.811058 18 C 7.038009 2.371358 3.630932 5.064755 4.817360 19 C 6.694984 3.613778 2.370029 4.878181 4.826636 20 C 5.540085 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800699 2.878962 2.392759 2.686603 22 C 1.770634 6.631850 4.191141 2.863748 2.974104 23 C 1.687803 8.354615 6.612339 4.430530 4.356162 24 C 2.559169 8.494012 6.076748 4.895022 4.861298 25 C 3.990339 9.714177 7.079218 6.353916 6.296958 26 C 4.679363 10.781711 8.433985 7.299578 7.208346 27 C 6.057569 11.954905 9.447632 8.639370 8.540992 28 C 6.762155 12.167154 9.300899 9.130575 9.050611 29 C 6.313045 11.238851 8.095988 8.401492 8.350942 30 C 5.004747 9.986145 6.894718 7.018371 6.983732 31 C 8.186201 13.474015 10.544461 10.555083 10.467967 32 H 8.300986 5.779272 5.417504 5.614786 6.131395 33 H 5.001395 5.995316 5.572368 2.734255 3.438092 34 H 4.727599 2.553019 4.533193 2.444446 1.976824 35 H 8.020775 2.594916 4.540035 6.106414 5.794828 36 H 3.758284 6.093418 2.210763 3.374653 3.651014 37 H 2.421034 9.118047 7.680090 5.202408 5.082696 38 H 4.390399 10.814110 8.819977 7.142773 7.036690 39 H 6.744478 12.806776 10.474549 9.422757 9.307692 40 H 7.148225 11.600345 8.227375 9.033904 8.997064 41 H 4.957533 9.324360 5.952478 6.588791 6.587566 42 H 4.934996 6.228732 2.323988 3.301758 4.061691 43 H 3.925803 6.718712 3.884703 2.526785 3.470944 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011830 6.936729 6.036994 0.000000 10 N 15.566909 14.363835 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524447 12 C 1.319137 2.206125 1.346571 6.800279 14.323520 13 C 3.592200 2.428422 1.439835 4.682738 12.120111 14 C 4.340021 3.387499 2.478671 3.777659 11.369011 15 C 4.482753 3.303576 2.947891 4.632058 12.041648 16 C 4.460833 3.850181 3.559751 5.553125 12.877652 17 C 5.168097 4.472753 4.548736 6.587309 13.652080 18 C 5.874856 4.697146 5.042509 6.827110 13.622810 19 C 5.850640 4.224815 4.600175 6.120066 12.869222 20 C 5.188317 3.491724 3.579601 5.030910 12.095727 21 C 5.767553 4.600530 3.769622 2.379251 9.926795 22 C 6.743591 5.842391 4.855289 1.339705 8.896608 23 C 8.468265 7.977297 6.822882 2.304714 7.768961 24 C 8.874415 8.025368 7.009406 1.339942 6.856458 25 C 10.296606 9.332822 8.372382 2.436479 5.385723 26 C 11.293256 10.499676 9.459107 3.716076 4.829116 27 C 12.611844 11.721017 10.725838 4.856803 3.506407 28 C 13.018558 11.903401 11.024833 5.057465 2.591648 29 C 12.171322 10.893774 10.114251 4.212883 3.509397 30 C 10.802095 9.572606 8.763569 2.828321 4.830575 31 C 14.422429 13.254441 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437895 33 H 2.149903 3.232512 2.133460 6.590617 14.018035 34 H 4.273090 4.208271 3.682800 5.762722 13.110045 35 H 6.717332 5.604427 6.058030 7.738759 14.268340 36 H 6.273224 4.753297 4.178666 2.555612 9.722331 37 H 9.186766 8.875795 7.669465 3.341785 7.708449 38 H 11.140469 10.560472 9.434437 4.075708 5.628158 39 H 13.410422 12.627161 11.584107 5.820759 3.487140 40 H 12.669059 11.238300 10.564791 4.851118 3.491907 41 H 10.206139 8.824256 8.120652 2.463811 5.650243 42 H 4.203646 2.493000 2.050390 4.788153 11.993893 43 H 3.979198 3.228328 2.077160 4.580769 11.845925 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260436 1.546910 0.000000 15 C 4.175314 3.769197 2.560646 1.565627 0.000000 16 C 4.336269 3.964777 3.592622 2.567064 1.398178 17 C 4.834107 4.965836 4.735894 3.838490 2.399875 18 C 5.235234 5.726548 5.119212 4.367540 2.801926 19 C 5.061124 5.558021 4.437911 3.854396 2.415104 20 C 4.524977 4.648132 3.161146 2.586977 1.395405 21 C 5.669666 4.643136 2.498230 1.475729 2.421499 22 C 6.833608 5.524919 3.579625 2.567754 3.604820 23 C 8.826895 7.186661 5.644176 4.730534 5.829260 24 C 9.026532 7.612849 5.691735 4.790217 5.745886 25 C 10.389373 9.037842 7.010302 6.158537 7.019352 26 C 11.498997 10.007388 8.130655 7.293083 8.227600 27 C 12.764269 11.329777 9.365485 8.552038 9.422513 28 C 13.027498 11.768285 9.623059 8.834984 9.575103 29 C 12.065715 10.962969 8.703058 7.930821 8.565211 30 C 10.722716 9.592784 7.362335 6.557846 7.235479 31 C 14.400746 13.176113 10.995094 10.229279 10.928558 32 H 1.081618 3.130889 4.450751 5.275617 4.927761 33 H 3.147307 1.080318 2.848051 3.369254 4.163679 34 H 4.479264 3.732659 3.827615 2.795287 2.180166 35 H 6.035850 6.692013 6.195916 5.450902 3.885735 36 H 5.947997 5.250823 2.899896 2.193614 2.666095 37 H 9.653504 7.905123 6.556427 5.676223 6.790748 38 H 11.473015 9.843361 8.175106 7.340159 8.366435 39 H 13.633139 12.115708 10.247163 9.440238 10.354461 40 H 12.455270 11.502731 9.154374 8.424733 8.937766 41 H 10.015827 9.048037 6.724783 5.945219 6.499971 42 H 3.740893 3.332626 1.088033 2.175499 2.830993 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381835 1.366510 0.000000 21 C 3.538917 4.671888 4.971234 4.254830 2.987008 22 C 4.474720 5.641985 6.060798 5.459849 4.277188 23 C 6.408365 7.592681 8.189993 7.755537 6.643753 24 C 6.517565 7.594729 7.959694 7.358783 6.286146 25 C 7.820590 8.806843 9.050463 8.391018 7.397356 26 C 8.938067 9.958857 10.296424 9.707913 8.707713 27 C 10.162495 11.119411 11.365127 10.734047 9.790840 28 C 10.402678 11.258928 11.333009 10.608563 9.745581 29 C 9.466573 10.260249 10.219282 9.422573 8.599482 30 C 8.142516 8.994660 9.022567 8.242517 7.350123 31 C 11.761755 12.569331 12.581612 11.838770 11.028559 32 H 4.991600 5.228976 5.482447 5.380888 5.081687 33 H 4.291655 5.436353 6.344414 6.226955 5.233996 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843336 3.890897 2.681399 37 H 7.263545 8.452240 9.128733 8.766447 7.671525 38 H 8.980465 10.069320 10.546068 10.045964 9.003876 39 H 11.042417 12.022521 12.328966 11.741186 10.787895 40 H 9.885417 10.581951 10.399931 9.539187 8.805970 41 H 7.480642 8.266121 8.179944 7.324968 6.469237 42 H 4.063394 5.019996 5.105652 4.178572 2.922634 43 H 4.456360 5.692586 6.161007 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794579 2.426251 0.000000 24 C 3.530403 2.223987 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025741 4.730216 3.019366 2.507698 1.400912 27 C 7.222873 5.986599 4.403819 3.776457 2.420808 28 C 7.415589 6.329920 5.216390 4.264839 2.794077 29 C 6.470043 5.545692 4.968256 3.756249 2.421081 30 C 5.104432 4.161589 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620879 5.694552 4.223811 32 H 6.596850 7.812233 9.863202 10.017687 11.360722 33 H 4.654353 5.288859 6.638589 7.237682 8.683231 34 H 3.870427 4.582640 6.218843 6.559052 7.926906 35 H 6.000512 7.045097 9.117851 8.853717 9.880133 36 H 1.085194 2.090698 4.461842 3.871138 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941247 38 H 6.210311 4.846661 2.714177 2.746279 2.166531 39 H 8.159174 6.876606 5.058825 4.653252 3.404733 40 H 6.950269 6.187131 5.913881 4.624603 3.405423 41 H 4.471485 3.770238 4.065594 2.666618 2.148207 42 H 2.699242 3.903703 6.116553 5.923466 7.116792 43 H 2.778299 3.507888 5.245294 5.415555 6.729254 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452039 3.716600 32 H 12.502040 13.750756 13.965156 12.959525 11.631010 33 H 9.539214 10.890019 11.444709 10.749479 9.379874 34 H 8.928904 10.209139 10.590511 9.768194 8.424137 35 H 11.120493 12.141347 12.055472 10.926476 9.786662 36 H 6.254569 7.324993 7.311835 6.218243 4.919966 37 H 2.887105 4.220478 5.268553 5.306236 4.316674 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322985 9.471819 9.578286 8.555827 7.269477 43 H 7.741895 8.990970 9.345484 8.531642 7.206643 31 32 33 34 35 31 C 0.000000 32 H 15.324314 0.000000 33 H 12.863397 4.163150 0.000000 34 H 11.976614 5.207886 3.833234 0.000000 35 H 13.259138 6.136642 7.331231 4.263732 0.000000 36 H 8.628512 6.780579 5.431960 4.510083 5.818981 37 H 6.600409 10.705362 7.251565 6.964305 10.039982 38 H 4.577451 12.506188 9.271466 8.840978 11.399339 39 H 2.671262 14.638909 11.610155 11.020561 13.105595 40 H 2.674189 13.298608 11.376400 10.287831 11.048655 41 H 4.595639 10.878357 8.946778 7.876818 8.932103 42 H 10.900770 4.582654 3.831871 4.532570 6.144569 43 H 10.719466 5.131384 2.764344 4.509977 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611531 2.214945 0.000000 39 H 8.327158 4.663531 2.452277 0.000000 40 H 6.540517 6.331594 4.959713 4.304059 0.000000 41 H 4.107986 4.799469 4.300900 4.958593 2.480097 42 H 2.674047 7.092488 8.497837 10.406806 8.890749 43 H 3.320304 6.076496 7.705900 9.815235 9.060326 41 42 43 41 H 0.000000 42 H 6.525507 0.000000 43 H 6.688729 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169517 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940335069 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000039 0.000023 -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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1895 1852. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3074 2924. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 6 cycles NFock= 6 Conv=0.94D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000876 0.000000152 0.000000248 2 9 -0.000001212 -0.000001367 0.000000555 3 9 -0.000001306 -0.000000066 -0.000000535 4 8 0.000000139 0.000000004 0.000000025 5 1 0.000000061 -0.000000315 0.000000316 6 7 -0.000000708 0.000000309 -0.000000580 7 7 -0.000001188 0.000000280 -0.000000701 8 7 -0.000000601 0.000000377 -0.000000561 9 7 0.000000435 0.000000109 0.000000003 10 7 0.000001615 0.000000317 0.000000313 11 6 -0.000001233 0.000000286 -0.000000681 12 6 -0.000000505 0.000000409 -0.000000372 13 6 -0.000000486 0.000000408 -0.000000460 14 6 -0.000000405 0.000000063 -0.000000167 15 6 -0.000000755 -0.000000393 0.000000011 16 6 -0.000000755 -0.000000641 0.000000250 17 6 -0.000001152 -0.000000936 0.000000375 18 6 -0.000001569 -0.000001068 0.000000181 19 6 -0.000001650 -0.000000749 -0.000000087 20 6 -0.000001161 -0.000000300 -0.000000113 21 6 -0.000000180 0.000000093 -0.000000197 22 6 0.000000249 0.000000097 0.000000034 23 6 0.000001173 0.000000126 0.000000285 24 6 0.000000824 0.000000185 0.000000313 25 6 0.000001025 0.000000227 0.000000216 26 6 0.000001539 0.000000267 0.000000354 27 6 0.000001669 0.000000307 0.000000406 28 6 0.000001348 0.000000235 0.000000232 29 6 0.000000819 0.000000211 0.000000164 30 6 0.000000685 0.000000121 0.000000082 31 6 0.000001415 0.000000347 0.000000448 32 1 -0.000001557 0.000000212 -0.000000777 33 1 -0.000000040 0.000000395 -0.000000321 34 1 -0.000000482 -0.000000708 0.000000363 35 1 -0.000001923 -0.000001314 0.000000310 36 1 -0.000000462 0.000000081 -0.000000230 37 1 0.000001575 0.000000127 0.000000487 38 1 0.000001816 0.000000255 0.000000468 39 1 0.000002068 0.000000324 0.000000539 40 1 0.000000542 0.000000197 0.000000065 41 1 0.000000293 0.000000135 0.000000005 42 1 -0.000000734 0.000000530 -0.000000692 43 1 -0.000000102 0.000000673 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000724 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 0.000000024 Search for a local minimum. Step number 90 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 90 DE= 4.00D-11 DEPred=-5.04D-12 R=-7.94D+00 Trust test=-7.94D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00271 0.00407 0.00472 0.00641 Eigenvalues --- 0.01158 0.01514 0.01584 0.01697 0.01805 Eigenvalues --- 0.01826 0.01848 0.01987 0.02057 0.02075 Eigenvalues --- 0.02098 0.02118 0.02139 0.02147 0.02180 Eigenvalues --- 0.02192 0.02199 0.02212 0.02225 0.02341 Eigenvalues --- 0.02406 0.02487 0.02500 0.02519 0.02533 Eigenvalues --- 0.02644 0.03538 0.04374 0.04766 0.05054 Eigenvalues --- 0.05531 0.06277 0.06566 0.07119 0.07340 Eigenvalues --- 0.07802 0.08374 0.09358 0.12062 0.12744 Eigenvalues --- 0.15278 0.15710 0.15829 0.15954 0.15958 Eigenvalues --- 0.15994 0.16006 0.16009 0.16042 0.16160 Eigenvalues --- 0.16250 0.16510 0.18889 0.20913 0.22037 Eigenvalues --- 0.22659 0.22971 0.23026 0.23610 0.23710 Eigenvalues --- 0.23865 0.24290 0.24743 0.24827 0.24957 Eigenvalues --- 0.25056 0.25291 0.25749 0.25898 0.26392 Eigenvalues --- 0.27537 0.29131 0.32268 0.33560 0.34339 Eigenvalues --- 0.34378 0.34816 0.34971 0.35237 0.35332 Eigenvalues --- 0.35368 0.35396 0.35450 0.35579 0.35763 Eigenvalues --- 0.35834 0.35982 0.36258 0.36999 0.40193 Eigenvalues --- 0.40797 0.40945 0.41353 0.42018 0.42498 Eigenvalues --- 0.43417 0.44423 0.44830 0.45622 0.45914 Eigenvalues --- 0.46442 0.46665 0.46795 0.47450 0.49016 Eigenvalues --- 0.49476 0.51275 0.51719 0.52403 0.52516 Eigenvalues --- 0.53714 0.54428 0.55308 0.56432 0.57158 Eigenvalues --- 0.60121 0.66992 1.27022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-5.73084767D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.13206407D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 -0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 -0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 -0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 -0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94745 -0.00000 0.00000 0.00000 0.00000 1.94745 A50 2.09993 0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 -0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D9 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D10 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D11 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10614 -0.00000 0.00000 0.00000 0.00000 -3.10613 D14 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D15 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13328 D16 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D17 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D18 3.10391 0.00000 0.00000 0.00000 0.00000 3.10391 D19 -0.03817 -0.00000 0.00000 -0.00000 -0.00000 -0.03817 D20 1.78261 -0.00000 0.00000 -0.00000 -0.00000 1.78261 D21 -0.33255 -0.00000 0.00000 -0.00000 -0.00000 -0.33255 D22 -2.41130 0.00000 0.00000 -0.00000 -0.00000 -2.41130 D23 -1.31030 -0.00000 0.00000 -0.00000 -0.00000 -1.31030 D24 2.85773 -0.00000 0.00000 -0.00000 -0.00000 2.85773 D25 0.77898 0.00000 0.00000 -0.00000 -0.00000 0.77898 D26 0.00948 -0.00000 0.00000 -0.00000 -0.00000 0.00948 D27 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0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09827 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 -0.00000 0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12783 -0.00000 0.00000 -0.00001 -0.00001 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 -3.08217 -0.00000 0.00000 -0.00005 -0.00005 -3.08222 D80 0.05960 -0.00000 0.00000 -0.00005 -0.00005 0.05955 D81 0.07060 -0.00000 0.00000 -0.00005 -0.00005 0.07054 D82 -3.07082 -0.00000 0.00000 -0.00005 -0.00005 -3.07087 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D85 0.00257 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00001 -0.00001 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D88 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D90 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 0.00000 0.00000 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.566200D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196453 5.350186 7.723162 2 9 0 -0.349442 7.412028 1.489279 3 9 0 2.971401 10.154754 4.811133 4 8 0 2.745322 5.923760 5.047995 5 1 0 1.798633 5.737164 4.995730 6 7 0 5.143336 6.097617 1.608025 7 7 0 4.904022 8.155724 2.515009 8 7 0 4.750551 7.200111 3.456643 9 7 0 1.891743 7.720057 8.748353 10 7 0 -0.117107 9.163174 15.934883 11 6 0 5.137804 7.444179 1.428353 12 6 0 4.891394 5.983100 2.897805 13 6 0 4.430260 7.545456 4.817259 14 6 0 2.935068 7.315246 5.140264 15 6 0 2.024677 8.095435 4.133448 16 6 0 1.202128 7.392412 3.247969 17 6 0 0.435211 8.101040 2.335403 18 6 0 0.406689 9.497943 2.326275 19 6 0 1.253115 10.175412 3.178925 20 6 0 2.059719 9.487338 4.041069 21 6 0 2.584432 7.837524 6.475201 22 6 0 2.216609 7.116233 7.597411 23 6 0 1.753640 5.498227 9.345098 24 6 0 1.639257 6.840775 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062207 6.429262 12.132870 27 6 0 0.706593 6.900057 13.386410 28 6 0 0.548775 8.276653 13.592379 29 6 0 0.751111 9.173229 12.534594 30 6 0 1.106018 8.692034 11.285534 31 6 0 0.181525 8.766095 14.884554 32 1 0 5.317182 7.915513 0.471501 33 1 0 4.802896 5.067306 3.463999 34 1 0 1.185819 6.309766 3.205640 35 1 0 -0.324370 9.998847 1.692558 36 1 0 2.602156 8.914917 6.603878 37 1 0 1.589023 4.616059 9.948806 38 1 0 1.185031 5.360339 11.995461 39 1 0 0.551848 6.208743 14.207462 40 1 0 0.628635 10.238493 12.697449 41 1 0 1.264239 9.377137 10.460274 42 1 0 4.686270 8.593313 4.959626 43 1 0 5.020476 6.926676 5.497959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042305 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783324 4.440112 4.574337 0.966317 0.000000 6 N 6.829178 5.649105 5.606921 4.196915 4.774255 7 N 6.505907 5.404080 3.606013 4.007201 4.652617 8 N 5.305546 5.470407 3.705392 2.860492 3.636320 9 N 2.600030 7.603417 4.753432 4.200944 4.245317 10 N 9.344720 14.553212 11.587058 11.713737 11.622076 11 C 7.256788 5.487678 4.846001 4.597548 5.175919 12 C 5.563035 5.611786 4.974927 3.038497 3.745256 13 C 4.272397 5.825702 2.989439 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522382 3.618717 2.365658 2.464122 2.521124 16 C 5.018637 2.345366 3.633778 2.788992 2.479987 17 C 6.300565 1.344003 4.096247 4.175561 3.811059 18 C 7.038006 2.371358 3.630932 5.064755 4.817360 19 C 6.694982 3.613777 2.370029 4.878181 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800697 2.878962 2.392759 2.686601 22 C 1.770633 6.631847 4.191141 2.863748 2.974102 23 C 1.687803 8.354609 6.612339 4.430532 4.356158 24 C 2.559170 8.494005 6.076748 4.895024 4.861294 25 C 3.990340 9.714168 7.079217 6.353917 6.296955 26 C 4.679364 10.781680 8.433987 7.299580 7.208334 27 C 6.057571 11.954875 9.447633 8.639371 8.540982 28 C 6.762157 12.167145 9.300896 9.130576 9.050609 29 C 6.313046 11.238862 8.095982 8.401493 8.350946 30 C 5.004747 9.986160 6.894713 7.018372 6.983738 31 C 8.186202 13.474005 10.544457 10.555085 10.467965 32 H 8.300990 5.779272 5.417499 5.614787 6.131397 33 H 5.001403 5.995316 5.572367 2.734258 3.438096 34 H 4.727597 2.553018 4.533193 2.444446 1.976825 35 H 8.020771 2.594916 4.540035 6.106414 5.794828 36 H 3.758283 6.093417 2.210763 3.374654 3.651014 37 H 2.421034 9.118042 7.680090 5.202409 5.082693 38 H 4.390401 10.814061 8.819983 7.142776 7.036671 39 H 6.744479 12.806733 10.474551 9.422759 9.307678 40 H 7.148226 11.600372 8.227366 9.033905 8.997074 41 H 4.957534 9.324397 5.952468 6.588792 6.587580 42 H 4.934997 6.228735 2.323989 3.301757 4.061691 43 H 3.925807 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011833 6.936729 6.036996 0.000000 10 N 15.566912 14.363833 13.537140 7.600281 0.000000 11 C 1.358507 1.319762 2.079302 8.012205 15.524446 12 C 1.319137 2.206125 1.346571 6.800283 14.323524 13 C 3.592200 2.428422 1.439835 4.682740 12.120112 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482753 3.303575 2.947890 4.632055 12.041643 16 C 4.460833 3.850181 3.559751 5.553121 12.877646 17 C 5.168097 4.472752 4.548737 6.587304 13.652071 18 C 5.874855 4.697145 5.042509 6.827105 13.622799 19 C 5.850638 4.224813 4.600174 6.120061 12.869211 20 C 5.188315 3.491721 3.579600 5.030907 12.095720 21 C 5.767553 4.600529 3.769623 2.379251 9.926794 22 C 6.743594 5.842392 4.855291 1.339705 8.896607 23 C 8.468271 7.977300 6.822887 2.304714 7.768963 24 C 8.874420 8.025370 7.009410 1.339942 6.856459 25 C 10.296611 9.332823 8.372386 2.436479 5.385724 26 C 11.293271 10.499688 9.459122 3.716078 4.829116 27 C 12.611858 11.721026 10.725851 4.856804 3.506407 28 C 13.018561 11.903400 11.024836 5.057465 2.591648 29 C 12.171316 10.893762 10.114242 4.212881 3.509397 30 C 10.802089 9.572594 8.763559 2.828319 4.830575 31 C 14.422433 13.254439 12.406669 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590622 14.018042 34 H 4.273093 4.208273 3.682802 5.762718 13.110041 35 H 6.717332 5.604427 6.058031 7.738752 14.268325 36 H 6.273223 4.753295 4.178665 2.555611 9.722328 37 H 9.186772 8.875797 7.669469 3.341785 7.708454 38 H 11.140494 10.560495 9.434464 4.075711 5.628158 39 H 13.410441 12.627177 11.584128 5.820761 3.487140 40 H 12.669046 11.238281 10.564774 4.851116 3.491907 41 H 10.206124 8.824234 8.120631 2.463807 5.650243 42 H 4.203646 2.493001 2.050390 4.788153 11.993891 43 H 3.979198 3.228329 2.077160 4.580774 11.845930 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175312 3.769196 2.560646 1.565626 0.000000 16 C 4.336269 3.964778 3.592622 2.567064 1.398178 17 C 4.834106 4.965836 4.735895 3.838490 2.399875 18 C 5.235233 5.726547 5.119212 4.367540 2.801926 19 C 5.061121 5.558020 4.437912 3.854396 2.415104 20 C 4.524974 4.648131 3.161146 2.586977 1.395405 21 C 5.669665 4.643138 2.498231 1.475729 2.421498 22 C 6.833609 5.524922 3.579627 2.567754 3.604819 23 C 8.826899 7.186668 5.644180 4.730535 5.829258 24 C 9.026535 7.612855 5.691739 4.790218 5.745883 25 C 10.389375 9.037848 7.010305 6.158537 7.019348 26 C 11.499010 10.007405 8.130672 7.293086 8.227590 27 C 12.764279 11.329793 9.365499 8.552040 9.422504 28 C 13.027499 11.768290 9.623061 8.834984 9.575098 29 C 12.065706 10.962963 8.703048 7.930818 8.565212 30 C 10.722707 9.592778 7.362323 6.557843 7.235482 31 C 14.400746 13.176117 10.995096 10.229278 10.928553 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369255 4.163679 34 H 4.479266 3.732661 3.827616 2.795287 2.180166 35 H 6.035850 6.692013 6.195917 5.450901 3.885735 36 H 5.947995 5.250823 2.899896 2.193614 2.666095 37 H 9.653508 7.905129 6.556429 5.676224 6.790746 38 H 11.473037 9.843389 8.175135 7.340165 8.366422 39 H 13.633155 12.115730 10.247184 9.440241 10.354448 40 H 12.455253 11.502718 9.154354 8.424729 8.937771 41 H 10.015809 9.048021 6.724757 5.945214 6.499981 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538915 4.671887 4.971232 4.254828 2.987007 22 C 4.474718 5.641982 6.060795 5.459846 4.277186 23 C 6.408361 7.592675 8.189987 7.755532 6.643750 24 C 6.517560 7.594723 7.959687 7.358778 6.286143 25 C 7.820584 8.806836 9.050454 8.391010 7.397351 26 C 8.938048 9.958832 10.296398 9.707895 8.707703 27 C 10.162478 11.119387 11.365102 10.734029 9.790830 28 C 10.402672 11.258919 11.332998 10.608553 9.745575 29 C 9.466580 10.260257 10.219288 9.422575 8.599481 30 C 8.142525 8.994671 9.022576 8.242521 7.350124 31 C 11.761749 12.569322 12.581601 11.838759 11.028552 32 H 4.991600 5.228975 5.482445 5.380885 5.081684 33 H 4.291656 5.436353 6.344414 6.226954 5.233996 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843335 3.890895 2.681398 37 H 7.263542 8.452235 9.128728 8.766443 7.671523 38 H 8.980437 10.069280 10.546030 10.045939 9.003863 39 H 11.042392 12.022487 12.328930 11.741161 10.787882 40 H 9.885431 10.581972 10.399949 9.539196 8.805972 41 H 7.480664 8.266150 8.179971 7.324985 6.469244 42 H 4.063395 5.019998 5.105654 4.178575 2.922635 43 H 4.456360 5.692586 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025744 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216392 4.264839 2.794077 29 C 6.470039 5.545691 4.968258 3.756249 2.421082 30 C 5.104429 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620882 5.694553 4.223811 32 H 6.596849 7.812233 9.863206 10.017689 11.360723 33 H 4.654356 5.288864 6.638598 7.237691 8.683239 34 H 3.870425 4.582638 6.218839 6.559047 7.926901 35 H 6.000510 7.045092 9.117844 8.853708 9.880121 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941249 38 H 6.210317 4.846665 2.714176 2.746280 2.166531 39 H 8.159178 6.876608 5.058826 4.653252 3.404733 40 H 6.950264 6.187128 5.913884 4.624603 3.405423 41 H 4.471479 3.770235 4.065596 2.666618 2.148207 42 H 2.699242 3.903704 6.116555 5.923468 7.116793 43 H 2.778301 3.507892 5.245300 5.415562 6.729261 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502050 13.750765 13.965155 12.959516 11.631001 33 H 9.539235 10.890037 11.444716 10.749477 9.379870 34 H 8.928885 10.209122 10.590506 9.768202 8.424147 35 H 11.120460 12.141315 12.055458 10.926483 9.786672 36 H 6.254572 7.324995 7.311833 6.218237 4.919960 37 H 2.887105 4.220481 5.268557 5.306241 4.316679 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323003 9.471833 9.578286 8.555812 7.269460 43 H 7.741922 8.990993 9.345490 8.531630 7.206629 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863404 4.163150 0.000000 34 H 11.976610 5.207888 3.833236 0.000000 35 H 13.259123 6.136641 7.331231 4.263732 0.000000 36 H 8.628510 6.780577 5.431961 4.510082 5.818980 37 H 6.600414 10.705366 7.251573 6.964302 10.039975 38 H 4.577451 12.506208 9.271497 8.840949 11.399292 39 H 2.671262 14.638923 11.610180 11.020536 13.105551 40 H 2.674189 13.298591 11.376389 10.287847 11.048677 41 H 4.595639 10.878339 8.946764 7.876841 8.932135 42 H 10.900769 4.582655 3.831870 4.532572 6.144572 43 H 10.719472 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611538 2.214941 0.000000 39 H 8.327162 4.663532 2.452276 0.000000 40 H 6.540508 6.331600 4.959713 4.304058 0.000000 41 H 4.107975 4.799474 4.300900 4.958593 2.480097 42 H 2.674046 7.092489 8.497869 10.406829 8.890721 43 H 3.320305 6.076501 7.705945 9.815269 9.060302 41 42 43 41 H 0.000000 42 H 6.525473 0.000000 43 H 6.688695 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169515 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941097954 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1776 1275. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2837 1371. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000837 0.000000090 0.000000216 2 9 -0.000001179 -0.000001344 0.000000592 3 9 -0.000001221 0.000000025 -0.000000447 4 8 0.000000065 -0.000000044 0.000000041 5 1 0.000000115 -0.000000317 0.000000286 6 7 -0.000000817 0.000000275 -0.000000509 7 7 -0.000001151 0.000000328 -0.000000689 8 7 -0.000000702 0.000000380 -0.000000565 9 7 0.000000357 0.000000138 0.000000045 10 7 0.000001592 0.000000324 0.000000334 11 6 -0.000001195 0.000000295 -0.000000635 12 6 -0.000000389 0.000000352 -0.000000435 13 6 -0.000000472 0.000000443 -0.000000521 14 6 -0.000000334 0.000000057 -0.000000137 15 6 -0.000000787 -0.000000362 -0.000000036 16 6 -0.000000780 -0.000000691 0.000000245 17 6 -0.000001197 -0.000000996 0.000000351 18 6 -0.000001608 -0.000001024 0.000000198 19 6 -0.000001624 -0.000000726 -0.000000089 20 6 -0.000001240 -0.000000353 -0.000000218 21 6 -0.000000162 0.000000051 -0.000000109 22 6 0.000000336 0.000000106 0.000000051 23 6 0.000001163 0.000000134 0.000000343 24 6 0.000000868 0.000000180 0.000000187 25 6 0.000001037 0.000000194 0.000000249 26 6 0.000001539 0.000000256 0.000000372 27 6 0.000001696 0.000000282 0.000000409 28 6 0.000001325 0.000000259 0.000000272 29 6 0.000000805 0.000000213 0.000000133 30 6 0.000000671 0.000000168 0.000000112 31 6 0.000001465 0.000000316 0.000000365 32 1 -0.000001567 0.000000218 -0.000000757 33 1 -0.000000040 0.000000392 -0.000000319 34 1 -0.000000464 -0.000000701 0.000000370 35 1 -0.000001895 -0.000001323 0.000000301 36 1 -0.000000466 0.000000100 -0.000000251 37 1 0.000001575 0.000000161 0.000000473 38 1 0.000001831 0.000000271 0.000000462 39 1 0.000002075 0.000000336 0.000000527 40 1 0.000000530 0.000000190 0.000000059 41 1 0.000000274 0.000000128 -0.000000002 42 1 -0.000000740 0.000000532 -0.000000692 43 1 -0.000000130 0.000000688 -0.000000582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000011 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 91 DE= -4.32D-11 DEPred=-4.57D-12 R= 9.46D+00 Trust test= 9.46D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00272 0.00405 0.00470 0.00644 Eigenvalues --- 0.01161 0.01516 0.01586 0.01698 0.01804 Eigenvalues --- 0.01839 0.01862 0.01985 0.02058 0.02075 Eigenvalues --- 0.02099 0.02115 0.02139 0.02147 0.02181 Eigenvalues --- 0.02191 0.02199 0.02212 0.02225 0.02347 Eigenvalues --- 0.02405 0.02487 0.02498 0.02516 0.02535 Eigenvalues --- 0.02650 0.03538 0.04384 0.04764 0.05056 Eigenvalues --- 0.05531 0.06292 0.06571 0.07130 0.07346 Eigenvalues --- 0.07793 0.08373 0.09368 0.12054 0.12755 Eigenvalues --- 0.15290 0.15707 0.15845 0.15954 0.15957 Eigenvalues --- 0.15994 0.16006 0.16008 0.16042 0.16163 Eigenvalues --- 0.16249 0.16498 0.18907 0.20963 0.22036 Eigenvalues --- 0.22658 0.22973 0.23026 0.23626 0.23726 Eigenvalues --- 0.23864 0.24301 0.24749 0.24827 0.24954 Eigenvalues --- 0.25062 0.25293 0.25749 0.25901 0.26371 Eigenvalues --- 0.27529 0.29127 0.32271 0.33544 0.34337 Eigenvalues --- 0.34381 0.34820 0.34971 0.35237 0.35332 Eigenvalues --- 0.35370 0.35403 0.35450 0.35579 0.35761 Eigenvalues --- 0.35837 0.35983 0.36258 0.36992 0.40222 Eigenvalues --- 0.40782 0.40981 0.41340 0.42029 0.42498 Eigenvalues --- 0.43404 0.44422 0.44844 0.45621 0.45921 Eigenvalues --- 0.46442 0.46667 0.46807 0.47483 0.49002 Eigenvalues --- 0.49497 0.51250 0.51718 0.52384 0.52454 Eigenvalues --- 0.53703 0.54393 0.55320 0.56367 0.57109 Eigenvalues --- 0.60139 0.66966 1.27023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.84733698D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.27113593D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 -0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53168 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95860 R22 2.78872 -0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 -0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 -0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 -0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 -0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 -0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 0.00000 0.00000 -0.00000 -0.00000 -3.07158 D38 1.16781 -0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04702 D40 -3.12787 0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08429 -0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 0.00000 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0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09827 0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 -0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 0.00000 0.00000 -0.00000 -0.00000 -3.11445 D73 -3.06971 0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 0.00000 0.00000 -0.00000 -0.00000 0.01429 D75 0.00585 -0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 0.00001 0.00001 -3.12783 D78 0.00313 0.00000 0.00000 0.00000 0.00000 0.00314 D79 -3.08222 0.00000 0.00000 0.00005 0.00005 -3.08217 D80 0.05955 0.00000 0.00000 0.00005 0.00005 0.05960 D81 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-0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.172677D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196434 5.350187 7.723158 2 9 0 -0.349429 7.412052 1.489258 3 9 0 2.971408 10.154755 4.811138 4 8 0 2.745303 5.923762 5.047992 5 1 0 1.798613 5.737173 4.995725 6 7 0 5.143333 6.097601 1.608034 7 7 0 4.904029 8.155710 2.515016 8 7 0 4.750547 7.200099 3.456650 9 7 0 1.891737 7.720059 8.748353 10 7 0 -0.117096 9.163166 15.934890 11 6 0 5.137811 7.444163 1.428362 12 6 0 4.891385 5.983087 2.897813 13 6 0 4.430253 7.545446 4.817264 14 6 0 2.935058 7.315246 5.140263 15 6 0 2.024677 8.095442 4.133443 16 6 0 1.202130 7.392425 3.247958 17 6 0 0.435223 8.101059 2.335388 18 6 0 0.406709 9.497962 2.326261 19 6 0 1.253133 10.175425 3.178918 20 6 0 2.059728 9.487345 4.041067 21 6 0 2.584423 7.837525 6.475200 22 6 0 2.216598 7.116235 7.597410 23 6 0 1.753626 5.498228 9.345096 24 6 0 1.639251 6.840777 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062265 6.429264 12.132884 27 6 0 0.706654 6.900058 13.386426 28 6 0 0.548781 8.276649 13.592384 29 6 0 0.751060 9.173223 12.534585 30 6 0 1.105965 8.692030 11.285524 31 6 0 0.181534 8.766089 14.884560 32 1 0 5.317196 7.915496 0.471510 33 1 0 4.802878 5.067293 3.464007 34 1 0 1.185816 6.309779 3.205628 35 1 0 -0.324342 9.998871 1.692540 36 1 0 2.602151 8.914918 6.603878 37 1 0 1.589004 4.616061 9.948803 38 1 0 1.185137 5.360345 11.995485 39 1 0 0.551955 6.208746 14.207489 40 1 0 0.628541 10.238483 12.697432 41 1 0 1.264141 9.377131 10.460254 42 1 0 4.686269 8.593302 4.959632 43 1 0 5.020462 6.926663 5.497966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042315 0.000000 3 F 5.671359 5.439233 0.000000 4 O 2.790476 4.945397 4.243645 0.000000 5 H 2.783327 4.440114 4.574336 0.966317 0.000000 6 N 6.829172 5.649099 5.606927 4.196913 4.774255 7 N 6.505903 5.404075 3.606020 4.007201 4.652618 8 N 5.305540 5.470403 3.705396 2.860491 3.636320 9 N 2.600030 7.603430 4.753431 4.200944 4.245318 10 N 9.344719 14.553235 11.587061 11.713736 11.622078 11 C 7.256783 5.487672 4.846007 4.597547 5.175920 12 C 5.563028 5.611782 4.974931 3.038496 3.745257 13 C 4.272391 5.825700 2.989441 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522386 3.618717 2.365658 2.464121 2.521125 16 C 5.018644 2.345366 3.633778 2.788992 2.479989 17 C 6.300573 1.344003 4.096247 4.175561 3.811061 18 C 7.038014 2.371358 3.630932 5.064755 4.817361 19 C 6.694987 3.613777 2.370029 4.878180 4.826636 20 C 5.540087 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800701 2.878961 2.392759 2.686601 22 C 1.770634 6.631856 4.191140 2.863748 2.974103 23 C 1.687803 8.354624 6.612338 4.430531 4.356162 24 C 2.559169 8.494021 6.076747 4.895023 4.861297 25 C 3.990339 9.714188 7.079217 6.353916 6.296957 26 C 4.679363 10.781722 8.433984 7.299579 7.208345 27 C 6.057570 11.954917 9.447631 8.639371 8.540991 28 C 6.762156 12.167167 9.300897 9.130576 9.050611 29 C 6.313045 11.238863 8.095986 8.401493 8.350941 30 C 5.004747 9.986157 6.894717 7.018372 6.983732 31 C 8.186201 13.474029 10.544460 10.555084 10.467967 32 H 8.300985 5.779265 5.417506 5.614786 6.131398 33 H 5.001394 5.995314 5.572370 2.734257 3.438096 34 H 4.727604 2.553019 4.533193 2.444445 1.976828 35 H 8.020781 2.594916 4.540035 6.106414 5.794829 36 H 3.758284 6.093420 2.210762 3.374653 3.651012 37 H 2.421034 9.118058 7.680090 5.202409 5.082696 38 H 4.390399 10.814120 8.819976 7.142774 7.036689 39 H 6.744478 12.806788 10.474548 9.422758 9.307692 40 H 7.148226 11.600358 8.227374 9.033904 8.997063 41 H 4.957533 9.324371 5.952476 6.588791 6.587566 42 H 4.934993 6.228732 2.323991 3.301758 4.061692 43 H 3.925798 6.718711 3.884705 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011829 6.936728 6.036993 0.000000 10 N 15.566908 14.363833 13.537136 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012203 15.524445 12 C 1.319137 2.206125 1.346571 6.800278 14.323518 13 C 3.592200 2.428422 1.439835 4.682736 12.120108 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482753 3.303575 2.947890 4.632060 12.041652 16 C 4.460830 3.850177 3.559749 5.553130 12.877660 17 C 5.168093 4.472749 4.548734 6.587315 13.652091 18 C 5.874854 4.697143 5.042508 6.827116 13.622820 19 C 5.850639 4.224814 4.600174 6.120069 12.869227 20 C 5.188317 3.491723 3.579601 5.030912 12.095730 21 C 5.767553 4.600530 3.769622 2.379251 9.926795 22 C 6.743591 5.842390 4.855288 1.339705 8.896608 23 C 8.468264 7.977295 6.822880 2.304714 7.768961 24 C 8.874414 8.025366 7.009404 1.339942 6.856458 25 C 10.296604 9.332820 8.372380 2.436479 5.385724 26 C 11.293254 10.499674 9.459104 3.716076 4.829116 27 C 12.611843 11.721014 10.725835 4.856803 3.506407 28 C 13.018556 11.903398 11.024831 5.057465 2.591649 29 C 12.171320 10.893771 10.114248 4.212883 3.509397 30 C 10.802093 9.572604 8.763567 2.828321 4.830575 31 C 14.422428 13.254438 12.406665 6.455386 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133461 6.590616 14.018033 34 H 4.273086 4.208267 3.682797 5.762727 13.110054 35 H 6.717330 5.604424 6.058029 7.738765 14.268352 36 H 6.273224 4.753297 4.178667 2.555611 9.722330 37 H 9.186765 8.875793 7.669463 3.341785 7.708449 38 H 11.140467 10.560470 9.434434 4.075708 5.628158 39 H 13.410420 12.627159 11.584105 5.820759 3.487140 40 H 12.669057 11.238298 10.564789 4.851118 3.491907 41 H 10.206137 8.824253 8.120650 2.463811 5.650243 42 H 4.203646 2.493001 2.050390 4.788150 11.993888 43 H 3.979198 3.228329 2.077160 4.580766 11.845920 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175312 3.769196 2.560645 1.565626 0.000000 16 C 4.336265 3.964775 3.592620 2.567064 1.398178 17 C 4.834103 4.965834 4.735893 3.838490 2.399875 18 C 5.235231 5.726547 5.119211 4.367540 2.801926 19 C 5.061123 5.558021 4.437912 3.854396 2.415104 20 C 4.524977 4.648133 3.161146 2.586977 1.395405 21 C 5.669666 4.643137 2.498230 1.475729 2.421500 22 C 6.833607 5.524918 3.579623 2.567754 3.604823 23 C 8.826894 7.186659 5.644173 4.730534 5.829264 24 C 9.026530 7.612847 5.691732 4.790217 5.745889 25 C 10.389371 9.037841 7.010299 6.158537 7.019355 26 C 11.498996 10.007386 8.130652 7.293083 8.227603 27 C 12.764267 11.329776 9.365482 8.552039 9.422517 28 C 13.027496 11.768283 9.623056 8.834984 9.575106 29 C 12.065713 10.962967 8.703055 7.930821 8.565215 30 C 10.722714 9.592782 7.362332 6.557846 7.235483 31 C 14.400744 13.176111 10.995091 10.229279 10.928562 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369255 4.163679 34 H 4.479260 3.732656 3.827613 2.795287 2.180165 35 H 6.035847 6.692012 6.195916 5.450901 3.885736 36 H 5.947997 5.250824 2.899897 2.193614 2.666096 37 H 9.653502 7.905121 6.556423 5.676224 6.790752 38 H 11.473013 9.843359 8.175103 7.340159 8.366438 39 H 13.633137 12.115706 10.247160 9.440238 10.354464 40 H 12.455267 11.502729 9.154371 8.424733 8.937770 41 H 10.015825 9.048035 6.724780 5.945219 6.499975 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538918 4.671890 4.971235 4.254830 2.987008 22 C 4.474724 5.641990 6.060802 5.459851 4.277189 23 C 6.408371 7.592688 8.190000 7.755541 6.643755 24 C 6.517571 7.594737 7.959701 7.358787 6.286148 25 C 7.820596 8.806852 9.050471 8.391023 7.397358 26 C 8.938074 9.958866 10.296432 9.707917 8.707715 27 C 10.162502 11.119420 11.365136 10.734052 9.790843 28 C 10.402685 11.258937 11.333018 10.608568 9.745584 29 C 9.466581 10.260259 10.219291 9.422579 8.599485 30 C 8.142523 8.994669 9.022575 8.242522 7.350126 31 C 11.761763 12.569341 12.581622 11.838775 11.028561 32 H 4.991596 5.228971 5.482443 5.380887 5.081687 33 H 4.291655 5.436352 6.344414 6.226955 5.233997 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142868 1.089472 2.174608 3.385414 36 H 3.942112 4.855713 4.843337 3.890897 2.681399 37 H 7.263552 8.452248 9.128741 8.766452 7.671528 38 H 8.980472 10.069327 10.546075 10.045968 9.003878 39 H 11.042425 12.022531 12.328974 11.741191 10.787897 40 H 9.885424 10.581961 10.399940 9.539193 8.805973 41 H 7.480649 8.266130 8.179952 7.324974 6.469240 42 H 4.063393 5.019995 5.105652 4.178573 2.922635 43 H 4.456359 5.692585 6.161007 5.488643 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025741 4.730216 3.019366 2.507698 1.400912 27 C 7.222873 5.986599 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216390 4.264839 2.794077 29 C 6.470043 5.545692 4.968256 3.756249 2.421081 30 C 5.104432 4.161589 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596849 7.812232 9.863201 10.017686 11.360721 33 H 4.654354 5.288858 6.638588 7.237681 8.683230 34 H 3.870428 4.582645 6.218850 6.559058 7.926913 35 H 6.000514 7.045101 9.117859 8.853725 9.880142 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941247 38 H 6.210311 4.846661 2.714177 2.746279 2.166531 39 H 8.159175 6.876606 5.058825 4.653252 3.404733 40 H 6.950269 6.187131 5.913881 4.624603 3.405423 41 H 4.471485 3.770238 4.065594 2.666618 2.148207 42 H 2.699242 3.903701 6.116549 5.923462 7.116788 43 H 2.778299 3.507885 5.245288 5.415550 6.729249 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715933 2.449944 1.429735 2.452040 3.716600 32 H 12.502038 13.750755 13.965154 12.959524 11.631009 33 H 9.539213 10.890017 11.444707 10.749478 9.379872 34 H 8.928911 10.209147 10.590519 9.768202 8.424145 35 H 11.120502 12.141357 12.055483 10.926487 9.786672 36 H 6.254569 7.324993 7.311834 6.218243 4.919965 37 H 2.887105 4.220479 5.268553 5.306237 4.316674 38 H 1.084695 2.129408 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322981 9.471815 9.578282 8.555823 7.269473 43 H 7.741890 8.990965 9.345479 8.531637 7.206638 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863395 4.163150 0.000000 34 H 11.976623 5.207881 3.833232 0.000000 35 H 13.259149 6.136637 7.331230 4.263732 0.000000 36 H 8.628512 6.780579 5.431961 4.510084 5.818982 37 H 6.600410 10.705361 7.251563 6.964312 10.039991 38 H 4.577451 12.506187 9.271464 8.840985 11.399348 39 H 2.671262 14.638908 11.610153 11.020569 13.105605 40 H 2.674189 13.298606 11.376398 10.287838 11.048667 41 H 4.595639 10.878356 8.946777 7.876825 8.932113 42 H 10.900766 4.582655 3.831870 4.532569 6.144570 43 H 10.719461 5.131384 2.764343 4.509975 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611531 2.214944 0.000000 39 H 8.327158 4.663531 2.452277 0.000000 40 H 6.540517 6.331594 4.959713 4.304059 0.000000 41 H 4.107985 4.799469 4.300900 4.958593 2.480097 42 H 2.674048 7.092484 8.497833 10.406802 8.890744 43 H 3.320305 6.076490 7.705895 9.815230 9.060322 41 42 43 41 H 0.000000 42 H 6.525503 0.000000 43 H 6.688724 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169519 0.0584899 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4939459931 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 3337 2669. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000852 0.000000090 0.000000255 2 9 -0.000001195 -0.000001357 0.000000592 3 9 -0.000001213 0.000000021 -0.000000455 4 8 0.000000038 -0.000000054 0.000000057 5 1 0.000000131 -0.000000328 0.000000294 6 7 -0.000000743 0.000000301 -0.000000527 7 7 -0.000001193 0.000000316 -0.000000696 8 7 -0.000000653 0.000000401 -0.000000526 9 7 0.000000393 0.000000096 0.000000028 10 7 0.000001590 0.000000332 0.000000355 11 6 -0.000001205 0.000000251 -0.000000661 12 6 -0.000000471 0.000000359 -0.000000478 13 6 -0.000000472 0.000000436 -0.000000503 14 6 -0.000000281 0.000000064 -0.000000176 15 6 -0.000000783 -0.000000381 0.000000011 16 6 -0.000000765 -0.000000688 0.000000243 17 6 -0.000001183 -0.000001051 0.000000320 18 6 -0.000001623 -0.000001020 0.000000187 19 6 -0.000001603 -0.000000615 -0.000000071 20 6 -0.000001247 -0.000000380 -0.000000209 21 6 -0.000000187 0.000000089 -0.000000138 22 6 0.000000258 0.000000097 0.000000081 23 6 0.000001196 0.000000161 0.000000310 24 6 0.000000874 0.000000156 0.000000198 25 6 0.000001014 0.000000197 0.000000232 26 6 0.000001529 0.000000247 0.000000381 27 6 0.000001661 0.000000277 0.000000417 28 6 0.000001317 0.000000264 0.000000306 29 6 0.000000832 0.000000218 0.000000145 30 6 0.000000680 0.000000180 0.000000122 31 6 0.000001482 0.000000288 0.000000291 32 1 -0.000001568 0.000000214 -0.000000748 33 1 -0.000000038 0.000000404 -0.000000319 34 1 -0.000000470 -0.000000696 0.000000367 35 1 -0.000001910 -0.000001318 0.000000302 36 1 -0.000000458 0.000000093 -0.000000247 37 1 0.000001572 0.000000180 0.000000445 38 1 0.000001804 0.000000287 0.000000483 39 1 0.000002069 0.000000336 0.000000513 40 1 0.000000545 0.000000189 0.000000056 41 1 0.000000289 0.000000126 0.000000020 42 1 -0.000000740 0.000000523 -0.000000686 43 1 -0.000000129 0.000000694 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000016 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 92 DE= 8.05D-11 DEPred=-4.17D-12 R=-1.93D+01 Trust test=-1.93D+01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00278 0.00406 0.00472 0.00642 Eigenvalues --- 0.01164 0.01515 0.01585 0.01696 0.01805 Eigenvalues --- 0.01833 0.01851 0.01983 0.02056 0.02075 Eigenvalues --- 0.02095 0.02116 0.02139 0.02147 0.02181 Eigenvalues --- 0.02191 0.02199 0.02212 0.02224 0.02343 Eigenvalues --- 0.02408 0.02487 0.02499 0.02518 0.02534 Eigenvalues --- 0.02639 0.03540 0.04369 0.04758 0.05053 Eigenvalues --- 0.05532 0.06319 0.06570 0.07142 0.07337 Eigenvalues --- 0.07799 0.08371 0.09360 0.12048 0.12748 Eigenvalues --- 0.15272 0.15703 0.15848 0.15954 0.15956 Eigenvalues --- 0.15993 0.16006 0.16008 0.16043 0.16163 Eigenvalues --- 0.16245 0.16489 0.18896 0.21013 0.22035 Eigenvalues --- 0.22659 0.22974 0.23026 0.23627 0.23715 Eigenvalues --- 0.23870 0.24301 0.24751 0.24822 0.24950 Eigenvalues --- 0.25058 0.25296 0.25747 0.25899 0.26383 Eigenvalues --- 0.27523 0.29123 0.32255 0.33558 0.34331 Eigenvalues --- 0.34380 0.34813 0.34971 0.35236 0.35332 Eigenvalues --- 0.35369 0.35402 0.35451 0.35579 0.35759 Eigenvalues --- 0.35835 0.35984 0.36241 0.36967 0.40234 Eigenvalues --- 0.40768 0.41064 0.41397 0.42045 0.42500 Eigenvalues --- 0.43396 0.44433 0.44837 0.45622 0.45919 Eigenvalues --- 0.46459 0.46666 0.46801 0.47471 0.49012 Eigenvalues --- 0.49488 0.51259 0.51707 0.52368 0.52448 Eigenvalues --- 0.53698 0.54385 0.55328 0.56319 0.57099 Eigenvalues --- 0.60129 0.66992 1.27022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-6.98031526D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.36717641D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 0.00000 0.00000 3.18949 R3 2.53980 0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53168 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 -0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95860 -0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 -0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 -0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94745 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 -0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00001 0.00001 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86981 D6 -0.77012 0.00000 0.00000 0.00001 0.00001 -0.77011 D7 1.29464 -0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D9 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D10 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D11 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10613 -0.00000 0.00000 -0.00000 -0.00000 -3.10613 D14 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D15 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13328 D16 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D17 -3.13540 0.00000 0.00000 -0.00000 -0.00000 -3.13540 D18 3.10391 0.00000 0.00000 0.00000 0.00000 3.10391 D19 -0.03817 -0.00000 0.00000 -0.00000 -0.00000 -0.03817 D20 1.78261 -0.00000 0.00000 0.00000 0.00000 1.78261 D21 -0.33255 -0.00000 0.00000 0.00000 0.00000 -0.33255 D22 -2.41130 -0.00000 0.00000 0.00000 0.00000 -2.41130 D23 -1.31030 -0.00000 0.00000 0.00000 0.00000 -1.31030 D24 2.85773 0.00000 0.00000 0.00000 0.00000 2.85773 D25 0.77898 0.00000 0.00000 0.00000 0.00000 0.77898 D26 0.00948 -0.00000 0.00000 -0.00000 -0.00000 0.00948 D27 -3.08130 -0.00000 0.00000 -0.00000 -0.00000 -3.08130 D28 -0.00991 0.00000 0.00000 0.00000 0.00000 -0.00991 D29 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D30 1.14578 0.00000 0.00000 0.00000 0.00000 1.14578 D31 -0.96697 0.00000 0.00000 0.00000 0.00000 -0.96697 D32 -3.01076 0.00000 0.00000 0.00000 0.00000 -3.01076 D33 -3.04746 0.00000 0.00000 0.00000 0.00000 -3.04746 D34 1.12297 0.00000 0.00000 0.00000 0.00000 1.12297 D35 -0.92082 0.00000 0.00000 0.00000 0.00000 -0.92082 D36 -0.95883 -0.00000 0.00000 0.00000 0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 0.00000 0.00000 -3.07158 D38 1.16781 -0.00000 0.00000 0.00000 0.00000 1.16782 D39 -0.04702 -0.00000 0.00000 0.00000 0.00000 -0.04701 D40 -3.12787 -0.00000 0.00000 0.00000 0.00000 -3.12787 D41 1.99656 0.00000 0.00000 0.00000 0.00000 1.99656 D42 -1.08430 -0.00000 0.00000 0.00000 0.00000 -1.08429 D43 -2.17980 0.00000 0.00000 0.00000 0.00000 -2.17980 D44 1.02252 0.00000 0.00000 0.00000 0.00000 1.02253 D45 0.09483 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0.00000 -0.00000 -0.00000 -3.10828 D64 0.09826 -0.00000 0.00000 0.00000 0.00000 0.09826 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00001 0.00001 0.08473 D72 -3.11445 -0.00000 0.00000 0.00001 0.00001 -3.11445 D73 -3.06971 -0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01429 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12783 0.00000 0.00000 -0.00001 -0.00001 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00001 -0.00001 0.00313 D79 -3.08217 -0.00000 0.00000 -0.00008 -0.00008 -3.08225 D80 0.05960 -0.00000 0.00000 -0.00008 -0.00008 0.05952 D81 0.07059 -0.00000 0.00000 -0.00009 -0.00009 0.07051 D82 -3.07082 -0.00000 0.00000 -0.00008 -0.00008 -3.07091 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 0.00000 -0.00001 -0.00001 0.00801 D85 0.00257 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00001 -0.00001 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13915 D88 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 0.00001 0.00001 3.13549 D94 -0.00435 0.00000 0.00000 0.00001 0.00001 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000334 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.161717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196464 5.350185 7.723164 2 9 0 -0.349448 7.412010 1.489289 3 9 0 2.971394 10.154753 4.811131 4 8 0 2.745333 5.923759 5.047997 5 1 0 1.798646 5.737158 4.995733 6 7 0 5.143336 6.097629 1.608019 7 7 0 4.904018 8.155734 2.515006 8 7 0 4.750552 7.200120 3.456640 9 7 0 1.891747 7.720056 8.748354 10 7 0 -0.117114 9.163178 15.934879 11 6 0 5.137800 7.444191 1.428349 12 6 0 4.891397 5.983110 2.897800 13 6 0 4.430264 7.545462 4.817256 14 6 0 2.935073 7.315245 5.140265 15 6 0 2.024676 8.095430 4.133450 16 6 0 1.202127 7.392402 3.247975 17 6 0 0.435206 8.101026 2.335410 18 6 0 0.406679 9.497929 2.326280 19 6 0 1.253104 10.175403 3.178927 20 6 0 2.059713 9.487333 4.041070 21 6 0 2.584438 7.837523 6.475203 22 6 0 2.216616 7.116232 7.597413 23 6 0 1.753648 5.498226 9.345100 24 6 0 1.639260 6.840774 9.727414 25 6 0 1.264653 7.316666 11.067936 26 6 0 1.062170 6.429260 12.132861 27 6 0 0.706553 6.900057 13.386400 28 6 0 0.548772 8.276655 13.592377 29 6 0 0.751146 9.173233 12.534600 30 6 0 1.106054 8.692037 11.285541 31 6 0 0.181520 8.766098 14.884551 32 1 0 5.317174 7.915526 0.471497 33 1 0 4.802902 5.067315 3.463993 34 1 0 1.185823 6.309756 3.205647 35 1 0 -0.324383 9.998830 1.692564 36 1 0 2.602159 8.914916 6.603879 37 1 0 1.589035 4.616058 9.948808 38 1 0 1.184963 5.360334 11.995446 39 1 0 0.551779 6.208741 14.207445 40 1 0 0.628698 10.238499 12.697462 41 1 0 1.264304 9.377141 10.460288 42 1 0 4.686269 8.593321 4.959623 43 1 0 5.020484 6.926685 5.497954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042300 0.000000 3 F 5.671361 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783324 4.440110 4.574337 0.966317 0.000000 6 N 6.829182 5.649103 5.606917 4.196916 4.774254 7 N 6.505910 5.404084 3.606010 4.007203 4.652618 8 N 5.305550 5.470408 3.705389 2.860493 3.636319 9 N 2.600030 7.603411 4.753432 4.200944 4.245317 10 N 9.344721 14.553200 11.587056 11.713737 11.622076 11 C 7.256791 5.487681 4.845997 4.597550 5.175919 12 C 5.563039 5.611783 4.974924 3.038497 3.745254 13 C 4.272400 5.825703 2.989438 2.349926 3.198004 14 C 3.328419 4.911931 2.858751 1.407391 1.950055 15 C 4.522381 3.618717 2.365658 2.464122 2.521124 16 C 5.018633 2.345366 3.633778 2.788992 2.479985 17 C 6.300560 1.344003 4.096247 4.175561 3.811058 18 C 7.038003 2.371358 3.630932 5.064755 4.817359 19 C 6.694980 3.613777 2.370029 4.878181 4.826636 20 C 5.540082 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800696 2.878962 2.392759 2.686603 22 C 1.770633 6.631843 4.191141 2.863748 2.974102 23 C 1.687803 8.354600 6.612339 4.430532 4.356158 24 C 2.559170 8.493996 6.076749 4.895023 4.861294 25 C 3.990340 9.714159 7.079217 6.353917 6.296955 26 C 4.679364 10.781655 8.433989 7.299580 7.208328 27 C 6.057571 11.954851 9.447634 8.639371 8.540977 28 C 6.762158 12.167134 9.300894 9.130576 9.050609 29 C 6.313047 11.238866 8.095978 8.401493 8.350951 30 C 5.004748 9.986166 6.894710 7.018373 6.983744 31 C 8.186203 13.473994 10.544456 10.555085 10.467965 32 H 8.300993 5.779276 5.417494 5.614789 6.131398 33 H 5.001408 5.995312 5.572364 2.734257 3.438092 34 H 4.727593 2.553018 4.533193 2.444447 1.976823 35 H 8.020768 2.594916 4.540035 6.106414 5.794827 36 H 3.758284 6.093418 2.210764 3.374654 3.651015 37 H 2.421033 9.118033 7.680091 5.202408 5.082692 38 H 4.390402 10.814024 8.819987 7.142776 7.036660 39 H 6.744480 12.806700 10.474554 9.422758 9.307669 40 H 7.148227 11.600386 8.227360 9.033905 8.997082 41 H 4.957534 9.324417 5.952463 6.588792 6.587591 42 H 4.934999 6.228736 2.323988 3.301757 4.061691 43 H 3.925812 6.718712 3.884704 2.526783 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011834 6.936730 6.036998 0.000000 10 N 15.566915 14.363833 13.537142 7.600280 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524447 12 C 1.319137 2.206125 1.346571 6.800285 14.323528 13 C 3.592200 2.428422 1.439835 4.682743 12.120115 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482751 3.303575 2.947890 4.632052 12.041639 16 C 4.460832 3.850184 3.559752 5.553116 12.877639 17 C 5.168094 4.472754 4.548736 6.587299 13.652061 18 C 5.874850 4.697145 5.042507 6.827100 13.622789 19 C 5.850632 4.224811 4.600171 6.120058 12.869204 20 C 5.188311 3.491719 3.579598 5.030905 12.095716 21 C 5.767553 4.600529 3.769623 2.379251 9.926793 22 C 6.743596 5.842393 4.855293 1.339705 8.896607 23 C 8.468276 7.977303 6.822891 2.304714 7.768964 24 C 8.874423 8.025372 7.009413 1.339942 6.856459 25 C 10.296614 9.332825 8.372389 2.436479 5.385724 26 C 11.293281 10.499697 9.459133 3.716079 4.829116 27 C 12.611867 11.721034 10.725861 4.856805 3.506407 28 C 13.018564 11.903401 11.024838 5.057464 2.591648 29 C 12.171313 10.893756 10.114237 4.212880 3.509397 30 C 10.802085 9.572588 8.763554 2.828318 4.830575 31 C 14.422435 13.254440 12.406671 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437892 33 H 2.149903 3.232512 2.133461 6.590625 14.018048 34 H 4.273093 4.208277 3.682803 5.762714 13.110034 35 H 6.717327 5.604427 6.058029 7.738748 14.268315 36 H 6.273221 4.753293 4.178664 2.555611 9.722327 37 H 9.186777 8.875800 7.669473 3.341785 7.708456 38 H 11.140510 10.560510 9.434482 4.075713 5.628157 39 H 13.410454 12.627189 11.584142 5.820761 3.487140 40 H 12.669038 11.238269 10.564764 4.851114 3.491908 41 H 10.206114 8.824220 8.120618 2.463805 5.650242 42 H 4.203646 2.493000 2.050390 4.788155 11.993893 43 H 3.979199 3.228328 2.077160 4.580779 11.845936 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517520 0.000000 14 C 4.318212 3.260436 1.546910 0.000000 15 C 4.175312 3.769194 2.560646 1.565627 0.000000 16 C 4.336271 3.964775 3.592623 2.567064 1.398178 17 C 4.834107 4.965833 4.735895 3.838490 2.399874 18 C 5.235230 5.726543 5.119212 4.367540 2.801926 19 C 5.061117 5.558015 4.437911 3.854396 2.415104 20 C 4.524971 4.648127 3.161145 2.586977 1.395405 21 C 5.669665 4.643137 2.498231 1.475729 2.421498 22 C 6.833610 5.524924 3.579629 2.567754 3.604817 23 C 8.826903 7.186673 5.644184 4.730535 5.829255 24 C 9.026537 7.612859 5.691742 4.790218 5.745880 25 C 10.389377 9.037852 7.010309 6.158537 7.019344 26 C 11.499018 10.007417 8.130685 7.293088 8.227582 27 C 12.764286 11.329803 9.365510 8.552042 9.422496 28 C 13.027500 11.768294 9.623064 8.834984 9.575094 29 C 12.065701 10.962960 8.703042 7.930816 8.565212 30 C 10.722702 9.592775 7.362317 6.557841 7.235483 31 C 14.400747 13.176121 10.995098 10.229278 10.928549 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848052 3.369254 4.163676 34 H 4.479269 3.732660 3.827617 2.795288 2.180166 35 H 6.035847 6.692008 6.195917 5.450902 3.885735 36 H 5.947993 5.250821 2.899895 2.193614 2.666095 37 H 9.653512 7.905134 6.556433 5.676224 6.790744 38 H 11.473052 9.843408 8.175156 7.340168 8.366412 39 H 13.633166 12.115745 10.247200 9.440243 10.354438 40 H 12.455243 11.502710 9.154343 8.424726 8.937774 41 H 10.015797 9.048010 6.724742 5.945210 6.499986 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769080 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381835 1.366510 0.000000 21 C 3.538914 4.671886 4.971232 4.254829 2.987007 22 C 4.474714 5.641978 6.060792 5.459844 4.277185 23 C 6.408355 7.592669 8.189981 7.755529 6.643748 24 C 6.517554 7.594716 7.959681 7.358774 6.286140 25 C 7.820578 8.806828 9.050447 8.391006 7.397348 26 C 8.938033 9.958812 10.296380 9.707883 8.707697 27 C 10.162463 11.119368 11.365084 10.734017 9.790823 28 C 10.402665 11.258910 11.332990 10.608547 9.745571 29 C 9.466581 10.260260 10.219291 9.422576 8.599480 30 C 8.142528 8.994676 9.022581 8.242524 7.350124 31 C 11.761742 12.569312 12.581592 11.838753 11.028547 32 H 4.991603 5.228977 5.482443 5.380881 5.081681 33 H 4.291652 5.436348 6.344409 6.226949 5.233992 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843335 3.890897 2.681399 37 H 7.263536 8.452228 9.128723 8.766440 7.671521 38 H 8.980415 10.069252 10.546004 10.045922 9.003855 39 H 11.042373 12.022461 12.328906 11.741145 10.787873 40 H 9.885439 10.581983 10.399960 9.539202 8.805974 41 H 7.480676 8.266167 8.179988 7.324996 6.469249 42 H 4.063396 5.019999 5.105654 4.178574 2.922635 43 H 4.456360 5.692587 6.161008 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470987 0.000000 26 C 6.025745 4.730218 3.019367 2.507699 1.400912 27 C 7.222876 5.986601 4.403821 3.776458 2.420808 28 C 7.415588 6.329920 5.216393 4.264840 2.794078 29 C 6.470037 5.545690 4.968259 3.756249 2.421082 30 C 5.104427 4.161586 3.792772 2.477750 1.401482 31 C 8.795078 7.743775 6.620883 5.694553 4.223811 32 H 6.596848 7.812234 9.863209 10.017691 11.360725 33 H 4.654356 5.288866 6.638604 7.237696 8.683245 34 H 3.870425 4.582635 6.218833 6.559042 7.926895 35 H 6.000510 7.045090 9.117837 8.853701 9.880113 36 H 1.085194 2.090698 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941251 38 H 6.210321 4.846667 2.714176 2.746281 2.166532 39 H 8.159179 6.876609 5.058826 4.653253 3.404733 40 H 6.950260 6.187127 5.913885 4.624604 3.405423 41 H 4.471474 3.770234 4.065598 2.666618 2.148207 42 H 2.699241 3.903705 6.116559 5.923471 7.116796 43 H 2.778302 3.507895 5.245307 5.415569 6.729268 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502058 13.750771 13.965155 12.959510 11.630995 33 H 9.539248 10.890050 11.444722 10.749475 9.379868 34 H 8.928870 10.209108 10.590500 9.768204 8.424151 35 H 11.120439 12.141294 12.055448 10.926487 9.786678 36 H 6.254574 7.324996 7.311832 6.218234 4.919956 37 H 2.887105 4.220481 5.268559 5.306244 4.316681 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323016 9.471845 9.578288 8.555803 7.269451 43 H 7.741942 8.991011 9.345497 8.531624 7.206621 31 32 33 34 35 31 C 0.000000 32 H 15.324311 0.000000 33 H 12.863410 4.163150 0.000000 34 H 11.976603 5.207892 3.833232 0.000000 35 H 13.259113 6.136638 7.331225 4.263732 0.000000 36 H 8.628509 6.780575 5.431961 4.510083 5.818981 37 H 6.600416 10.705369 7.251579 6.964296 10.039969 38 H 4.577450 12.506222 9.271518 8.840926 11.399261 39 H 2.671262 14.638933 11.610197 11.020516 13.105521 40 H 2.674189 13.298580 11.376383 10.287855 11.048691 41 H 4.595639 10.878328 8.946756 7.876854 8.932156 42 H 10.900771 4.582654 3.831871 4.532573 6.144572 43 H 10.719478 5.131384 2.764345 4.509978 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611543 2.214938 0.000000 39 H 8.327164 4.663532 2.452275 0.000000 40 H 6.540503 6.331603 4.959713 4.304058 0.000000 41 H 4.107968 4.799477 4.300900 4.958592 2.480097 42 H 2.674044 7.092492 8.497891 10.406846 8.890706 43 H 3.320305 6.076507 7.705977 9.815294 9.060288 41 42 43 41 H 0.000000 42 H 6.525453 0.000000 43 H 6.688676 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169514 0.0584899 0.0554065 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4942314212 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000076 -0.000044 0.000025 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 545. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2417 2260. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3447 2643. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000805 0.000000116 0.000000288 2 9 -0.000001173 -0.000001351 0.000000566 3 9 -0.000001256 -0.000000024 -0.000000466 4 8 0.000000108 -0.000000063 0.000000003 5 1 0.000000101 -0.000000301 0.000000297 6 7 -0.000000832 0.000000284 -0.000000569 7 7 -0.000001162 0.000000293 -0.000000724 8 7 -0.000000683 0.000000338 -0.000000570 9 7 0.000000393 0.000000130 -0.000000009 10 7 0.000001595 0.000000332 0.000000352 11 6 -0.000001171 0.000000333 -0.000000645 12 6 -0.000000366 0.000000397 -0.000000380 13 6 -0.000000549 0.000000405 -0.000000473 14 6 -0.000000377 0.000000183 -0.000000136 15 6 -0.000000706 -0.000000488 0.000000072 16 6 -0.000000801 -0.000000622 0.000000193 17 6 -0.000001198 -0.000000983 0.000000352 18 6 -0.000001591 -0.000001065 0.000000195 19 6 -0.000001651 -0.000000708 -0.000000077 20 6 -0.000001180 -0.000000296 -0.000000212 21 6 -0.000000159 -0.000000013 -0.000000216 22 6 0.000000334 0.000000141 0.000000116 23 6 0.000001188 0.000000157 0.000000268 24 6 0.000000804 0.000000132 0.000000293 25 6 0.000001046 0.000000234 0.000000229 26 6 0.000001553 0.000000246 0.000000322 27 6 0.000001674 0.000000406 0.000000470 28 6 0.000001332 0.000000229 0.000000274 29 6 0.000000778 0.000000196 0.000000230 30 6 0.000000690 0.000000095 0.000000071 31 6 0.000001470 0.000000288 0.000000292 32 1 -0.000001563 0.000000213 -0.000000773 33 1 -0.000000048 0.000000388 -0.000000290 34 1 -0.000000484 -0.000000704 0.000000396 35 1 -0.000001920 -0.000001331 0.000000308 36 1 -0.000000475 0.000000123 -0.000000246 37 1 0.000001580 0.000000153 0.000000477 38 1 0.000001838 0.000000262 0.000000447 39 1 0.000002076 0.000000338 0.000000516 40 1 0.000000533 0.000000176 0.000000052 41 1 0.000000275 0.000000135 -0.000000017 42 1 -0.000000707 0.000000544 -0.000000703 43 1 -0.000000122 0.000000680 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000724 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 0.000000023 Search for a local minimum. Step number 93 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 93 DE= -3.73D-11 DEPred=-1.16D-11 R= 3.21D+00 Trust test= 3.21D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00281 0.00404 0.00470 0.00644 Eigenvalues --- 0.01157 0.01513 0.01585 0.01697 0.01803 Eigenvalues --- 0.01842 0.01861 0.01986 0.02058 0.02075 Eigenvalues --- 0.02096 0.02116 0.02139 0.02147 0.02181 Eigenvalues --- 0.02192 0.02199 0.02212 0.02225 0.02347 Eigenvalues --- 0.02405 0.02487 0.02499 0.02517 0.02535 Eigenvalues --- 0.02649 0.03544 0.04366 0.04754 0.05055 Eigenvalues --- 0.05531 0.06325 0.06570 0.07153 0.07332 Eigenvalues --- 0.07792 0.08370 0.09365 0.11987 0.12749 Eigenvalues --- 0.15285 0.15717 0.15838 0.15955 0.15958 Eigenvalues --- 0.15993 0.16006 0.16008 0.16040 0.16163 Eigenvalues --- 0.16256 0.16496 0.18912 0.21064 0.22035 Eigenvalues --- 0.22663 0.22968 0.23028 0.23618 0.23735 Eigenvalues --- 0.23876 0.24292 0.24748 0.24810 0.24958 Eigenvalues --- 0.25064 0.25283 0.25743 0.25897 0.26364 Eigenvalues --- 0.27496 0.29119 0.32272 0.33559 0.34333 Eigenvalues --- 0.34397 0.34818 0.34971 0.35238 0.35333 Eigenvalues --- 0.35370 0.35404 0.35451 0.35577 0.35760 Eigenvalues --- 0.35834 0.35986 0.36271 0.37003 0.40258 Eigenvalues --- 0.40729 0.40991 0.41394 0.42035 0.42498 Eigenvalues --- 0.43366 0.44381 0.44821 0.45621 0.45904 Eigenvalues --- 0.46472 0.46664 0.46805 0.47435 0.49012 Eigenvalues --- 0.49503 0.51335 0.51706 0.52385 0.52427 Eigenvalues --- 0.53706 0.54365 0.55331 0.56279 0.57087 Eigenvalues --- 0.60126 0.66918 1.27011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-6.65897172D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.57887274D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18949 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 -0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 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A45 2.01050 -0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 -0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94745 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 -0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 -0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00000 -0.00000 3.13408 D5 -2.86981 -0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77011 0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 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0.00000 0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 -0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 -0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 -0.00000 -0.00000 -3.07159 D38 1.16782 0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04701 D40 -3.12787 0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08429 -0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 -0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.133168D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196444 5.350187 7.723160 2 9 0 -0.349437 7.412037 1.489271 3 9 0 2.971403 10.154755 4.811135 4 8 0 2.745314 5.923762 5.047994 5 1 0 1.798626 5.737168 4.995727 6 7 0 5.143336 6.097609 1.608030 7 7 0 4.904026 8.155717 2.515012 8 7 0 4.750550 7.200107 3.456647 9 7 0 1.891740 7.720058 8.748353 10 7 0 -0.117102 9.163169 15.934886 11 6 0 5.137809 7.444170 1.428357 12 6 0 4.891391 5.983094 2.897810 13 6 0 4.430257 7.545453 4.817261 14 6 0 2.935063 7.315247 5.140264 15 6 0 2.024676 8.095438 4.133445 16 6 0 1.202128 7.392417 3.247964 17 6 0 0.435215 8.101048 2.335397 18 6 0 0.406697 9.497950 2.326269 19 6 0 1.253122 10.175418 3.178921 20 6 0 2.059722 9.487341 4.041067 21 6 0 2.584428 7.837525 6.475201 22 6 0 2.216604 7.116235 7.597411 23 6 0 1.753634 5.498228 9.345097 24 6 0 1.639254 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062231 6.429263 12.132875 27 6 0 0.706617 6.900057 13.386416 28 6 0 0.548778 8.276650 13.592381 29 6 0 0.751091 9.173226 12.534591 30 6 0 1.105997 8.692033 11.285530 31 6 0 0.181530 8.766091 14.884557 32 1 0 5.317190 7.915503 0.471505 33 1 0 4.802888 5.067301 3.464005 34 1 0 1.185817 6.309772 3.205635 35 1 0 -0.324359 9.998857 1.692550 36 1 0 2.602153 8.914918 6.603878 37 1 0 1.589015 4.616060 9.948804 38 1 0 1.185074 5.360341 11.995470 39 1 0 0.551892 6.208743 14.207472 40 1 0 0.628598 10.238489 12.697443 41 1 0 1.264200 9.377135 10.460266 42 1 0 4.686269 8.593311 4.959627 43 1 0 5.020470 6.926674 5.497963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042309 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829174 5.649104 5.606925 4.196913 4.774253 7 N 6.505905 5.404080 3.606018 4.007201 4.652617 8 N 5.305543 5.470407 3.705395 2.860491 3.636319 9 N 2.600030 7.603422 4.753431 4.200944 4.245318 10 N 9.344720 14.553221 11.587060 11.713736 11.622078 11 C 7.256785 5.487678 4.846005 4.597547 5.175918 12 C 5.563030 5.611785 4.974929 3.038495 3.745255 13 C 4.272395 5.825702 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522384 3.618717 2.365658 2.464122 2.521124 16 C 5.018639 2.345366 3.633778 2.788992 2.479987 17 C 6.300567 1.344003 4.096247 4.175561 3.811060 18 C 7.038009 2.371358 3.630932 5.064755 4.817361 19 C 6.694984 3.613777 2.370029 4.878181 4.826637 20 C 5.540085 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800699 2.878962 2.392759 2.686602 22 C 1.770634 6.631850 4.191141 2.863748 2.974103 23 C 1.687803 8.354614 6.612339 4.430531 4.356160 24 C 2.559170 8.494011 6.076748 4.895023 4.861296 25 C 3.990339 9.714176 7.079217 6.353916 6.296957 26 C 4.679363 10.781696 8.433986 7.299579 7.208339 27 C 6.057570 11.954892 9.447633 8.639371 8.540986 28 C 6.762156 12.167154 9.300897 9.130576 9.050610 29 C 6.313046 11.238863 8.095984 8.401493 8.350945 30 C 5.004747 9.986159 6.894715 7.018372 6.983737 31 C 8.186201 13.474015 10.544459 10.555084 10.467966 32 H 8.300987 5.779272 5.417504 5.614786 6.131397 33 H 5.001397 5.995316 5.572368 2.734256 3.438093 34 H 4.727599 2.553019 4.533193 2.444446 1.976825 35 H 8.020775 2.594916 4.540035 6.106414 5.794829 36 H 3.758284 6.093418 2.210763 3.374654 3.651014 37 H 2.421034 9.118048 7.680090 5.202408 5.082695 38 H 4.390400 10.814084 8.819980 7.142774 7.036679 39 H 6.744478 12.806755 10.474550 9.422758 9.307684 40 H 7.148226 11.600367 8.227369 9.033905 8.997071 41 H 4.957534 9.324387 5.952472 6.588792 6.587576 42 H 4.934996 6.228733 2.323989 3.301758 4.061691 43 H 3.925803 6.718712 3.884703 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936729 6.036994 0.000000 10 N 15.566909 14.363834 13.537138 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800280 14.323520 13 C 3.592200 2.428422 1.439835 4.682738 12.120110 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482754 3.303576 2.947891 4.632057 12.041647 16 C 4.460833 3.850181 3.559751 5.553124 12.877652 17 C 5.168097 4.472753 4.548737 6.587308 13.652079 18 C 5.874857 4.697146 5.042509 6.827110 13.622809 19 C 5.850640 4.224815 4.600175 6.120065 12.869219 20 C 5.188317 3.491724 3.579601 5.030909 12.095725 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743592 5.842392 4.855290 1.339705 8.896607 23 C 8.468266 7.977298 6.822883 2.304714 7.768962 24 C 8.874416 8.025368 7.009407 1.339942 6.856458 25 C 10.296607 9.332822 8.372383 2.436479 5.385724 26 C 11.293262 10.499683 9.459114 3.716077 4.829116 27 C 12.611850 11.721022 10.725844 4.856804 3.506407 28 C 13.018558 11.903400 11.024833 5.057465 2.591648 29 C 12.171317 10.893767 10.114244 4.212882 3.509397 30 C 10.802090 9.572599 8.763562 2.828320 4.830575 31 C 14.422429 13.254440 12.406666 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437894 33 H 2.149903 3.232512 2.133460 6.590618 14.018035 34 H 4.273091 4.208272 3.682800 5.762721 13.110046 35 H 6.717333 5.604428 6.058031 7.738758 14.268338 36 H 6.273224 4.753297 4.178666 2.555611 9.722329 37 H 9.186767 8.875795 7.669465 3.341785 7.708451 38 H 11.140481 10.560484 9.434451 4.075710 5.628158 39 H 13.410431 12.627170 11.584118 5.820760 3.487140 40 H 12.669050 11.238289 10.564780 4.851117 3.491907 41 H 10.206129 8.824243 8.120638 2.463809 5.650243 42 H 4.203646 2.493000 2.050390 4.788153 11.993891 43 H 3.979198 3.228329 2.077160 4.580769 11.845925 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175314 3.769197 2.560646 1.565626 0.000000 16 C 4.336269 3.964777 3.592622 2.567064 1.398178 17 C 4.834107 4.965837 4.735894 3.838490 2.399875 18 C 5.235235 5.726548 5.119212 4.367540 2.801926 19 C 5.061124 5.558021 4.437912 3.854396 2.415104 20 C 4.524977 4.648132 3.161146 2.586977 1.395405 21 C 5.669666 4.643137 2.498230 1.475729 2.421499 22 C 6.833608 5.524920 3.579625 2.567754 3.604820 23 C 8.826896 7.186663 5.644177 4.730534 5.829260 24 C 9.026533 7.612850 5.691736 4.790217 5.745885 25 C 10.389374 9.037843 7.010302 6.158537 7.019351 26 C 11.499003 10.007396 8.130664 7.293085 8.227595 27 C 12.764274 11.329784 9.365492 8.552040 9.422509 28 C 13.027498 11.768285 9.623059 8.834984 9.575102 29 C 12.065710 10.962963 8.703050 7.930819 8.565214 30 C 10.722710 9.592779 7.362326 6.557844 7.235483 31 C 14.400746 13.176113 10.995093 10.229279 10.928557 32 H 1.081618 3.130889 4.450751 5.275617 4.927761 33 H 3.147307 1.080318 2.848051 3.369254 4.163679 34 H 4.479265 3.732660 3.827615 2.795287 2.180165 35 H 6.035851 6.692014 6.195917 5.450901 3.885735 36 H 5.947997 5.250823 2.899896 2.193614 2.666095 37 H 9.653505 7.905124 6.556426 5.676224 6.790749 38 H 11.473026 9.843375 8.175122 7.340162 8.366428 39 H 13.633147 12.115718 10.247174 9.440240 10.354455 40 H 12.455260 11.502721 9.154361 8.424731 8.937771 41 H 10.015816 9.048026 6.724766 5.945216 6.499979 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671888 4.971234 4.254830 2.987008 22 C 4.474720 5.641985 6.060798 5.459849 4.277188 23 C 6.408365 7.592680 8.189992 7.755536 6.643752 24 C 6.517564 7.594728 7.959693 7.358782 6.286145 25 C 7.820589 8.806842 9.050461 8.391016 7.397355 26 C 8.938058 9.958845 10.296412 9.707905 8.707709 27 C 10.162487 11.119400 11.365116 10.734039 9.790836 28 C 10.402677 11.258927 11.333007 10.608561 9.745579 29 C 9.466580 10.260259 10.219290 9.422578 8.599484 30 C 8.142524 8.994671 9.022577 8.242523 7.350126 31 C 11.761755 12.569330 12.581610 11.838767 11.028557 32 H 4.991601 5.228976 5.482448 5.380889 5.081687 33 H 4.291656 5.436353 6.344414 6.226955 5.233996 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843336 3.890897 2.681399 37 H 7.263546 8.452240 9.128734 8.766447 7.671525 38 H 8.980450 10.069299 10.546049 10.045951 9.003869 39 H 11.042405 12.022504 12.328948 11.741174 10.787889 40 H 9.885429 10.581969 10.399947 9.539196 8.805974 41 H 7.480659 8.266143 8.179965 7.324982 6.469244 42 H 4.063394 5.019996 5.105652 4.178573 2.922634 43 H 4.456360 5.692586 6.161008 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730217 3.019366 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470041 5.545691 4.968257 3.756249 2.421082 30 C 5.104430 4.161588 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596850 7.812233 9.863203 10.017688 11.360723 33 H 4.654354 5.288859 6.638591 7.237684 8.683233 34 H 3.870426 4.582640 6.218843 6.559051 7.926905 35 H 6.000512 7.045096 9.117850 8.853715 9.880130 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210315 4.846663 2.714176 2.746280 2.166531 39 H 8.159176 6.876607 5.058825 4.653252 3.404733 40 H 6.950266 6.187129 5.913883 4.624603 3.405423 41 H 4.471481 3.770237 4.065596 2.666618 2.148207 42 H 2.699242 3.903703 6.116554 5.923466 7.116792 43 H 2.778299 3.507888 5.245295 5.415556 6.729255 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502045 13.750761 13.965155 12.959520 11.631005 33 H 9.539223 10.890026 11.444710 10.749475 9.379869 34 H 8.928895 10.209131 10.590511 9.768202 8.424146 35 H 11.120478 12.141333 12.055469 10.926487 9.786673 36 H 6.254571 7.324994 7.311833 6.218240 4.919962 37 H 2.887105 4.220479 5.268555 5.306239 4.316677 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322995 9.471827 9.578285 8.555817 7.269466 43 H 7.741908 8.990980 9.345484 8.531631 7.206631 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863398 4.163150 0.000000 34 H 11.976615 5.207886 3.833234 0.000000 35 H 13.259135 6.136643 7.331231 4.263732 0.000000 36 H 8.628511 6.780579 5.431960 4.510083 5.818981 37 H 6.600411 10.705363 7.251566 6.964305 10.039982 38 H 4.577451 12.506199 9.271481 8.840962 11.399315 39 H 2.671262 14.638917 11.610166 11.020548 13.105573 40 H 2.674189 13.298598 11.376391 10.287844 11.048675 41 H 4.595639 10.878347 8.946768 7.876835 8.932128 42 H 10.900768 4.582654 3.831870 4.532571 6.144570 43 H 10.719466 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611535 2.214942 0.000000 39 H 8.327160 4.663531 2.452276 0.000000 40 H 6.540512 6.331597 4.959713 4.304058 0.000000 41 H 4.107979 4.799472 4.300900 4.958593 2.480097 42 H 2.674047 7.092488 8.497855 10.406819 8.890731 43 H 3.320304 6.076496 7.705924 9.815252 9.060308 41 42 43 41 H 0.000000 42 H 6.525485 0.000000 43 H 6.688705 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4939990569 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000050 0.000029 -0.000017 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2832 2587. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 3.69D-15 for 2832 2587. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000871 0.000000120 0.000000236 2 9 -0.000001195 -0.000001351 0.000000582 3 9 -0.000001274 -0.000000036 -0.000000517 4 8 0.000000108 0.000000009 0.000000045 5 1 0.000000067 -0.000000322 0.000000295 6 7 -0.000000731 0.000000296 -0.000000512 7 7 -0.000001167 0.000000332 -0.000000708 8 7 -0.000000655 0.000000368 -0.000000550 9 7 0.000000390 0.000000104 0.000000056 10 7 0.000001602 0.000000327 0.000000336 11 6 -0.000001237 0.000000273 -0.000000669 12 6 -0.000000464 0.000000368 -0.000000436 13 6 -0.000000479 0.000000431 -0.000000479 14 6 -0.000000334 -0.000000006 -0.000000155 15 6 -0.000000764 -0.000000343 0.000000003 16 6 -0.000000777 -0.000000685 0.000000232 17 6 -0.000001182 -0.000001004 0.000000347 18 6 -0.000001585 -0.000001048 0.000000179 19 6 -0.000001623 -0.000000709 -0.000000079 20 6 -0.000001183 -0.000000307 -0.000000119 21 6 -0.000000177 0.000000098 -0.000000169 22 6 0.000000269 0.000000082 0.000000039 23 6 0.000001173 0.000000163 0.000000313 24 6 0.000000871 0.000000158 0.000000263 25 6 0.000001023 0.000000205 0.000000213 26 6 0.000001538 0.000000274 0.000000365 27 6 0.000001682 0.000000291 0.000000395 28 6 0.000001335 0.000000259 0.000000262 29 6 0.000000818 0.000000201 0.000000152 30 6 0.000000672 0.000000139 0.000000108 31 6 0.000001444 0.000000318 0.000000377 32 1 -0.000001563 0.000000216 -0.000000767 33 1 -0.000000043 0.000000404 -0.000000327 34 1 -0.000000475 -0.000000716 0.000000357 35 1 -0.000001921 -0.000001310 0.000000301 36 1 -0.000000462 0.000000097 -0.000000239 37 1 0.000001567 0.000000163 0.000000455 38 1 0.000001815 0.000000273 0.000000478 39 1 0.000002072 0.000000329 0.000000534 40 1 0.000000535 0.000000195 0.000000061 41 1 0.000000284 0.000000133 0.000000005 42 1 -0.000000737 0.000000536 -0.000000688 43 1 -0.000000111 0.000000674 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000723 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 0.000000012 Search for a local minimum. Step number 94 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 94 DE= 1.09D-11 DEPred=-5.13D-12 R=-2.13D+00 Trust test=-2.13D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00276 0.00406 0.00471 0.00647 Eigenvalues --- 0.01160 0.01513 0.01584 0.01697 0.01805 Eigenvalues --- 0.01830 0.01855 0.01985 0.02057 0.02075 Eigenvalues --- 0.02098 0.02117 0.02139 0.02147 0.02181 Eigenvalues --- 0.02192 0.02198 0.02212 0.02225 0.02345 Eigenvalues --- 0.02407 0.02487 0.02499 0.02517 0.02535 Eigenvalues --- 0.02646 0.03539 0.04366 0.04760 0.05055 Eigenvalues --- 0.05530 0.06318 0.06568 0.07146 0.07333 Eigenvalues --- 0.07791 0.08373 0.09361 0.12037 0.12750 Eigenvalues --- 0.15290 0.15726 0.15842 0.15956 0.15958 Eigenvalues --- 0.15993 0.16006 0.16008 0.16045 0.16162 Eigenvalues --- 0.16255 0.16495 0.18926 0.21002 0.22037 Eigenvalues --- 0.22662 0.22978 0.23033 0.23624 0.23708 Eigenvalues --- 0.23880 0.24292 0.24756 0.24829 0.24960 Eigenvalues --- 0.25059 0.25287 0.25755 0.25899 0.26382 Eigenvalues --- 0.27534 0.29128 0.32254 0.33557 0.34333 Eigenvalues --- 0.34387 0.34816 0.34970 0.35238 0.35333 Eigenvalues --- 0.35369 0.35400 0.35451 0.35579 0.35763 Eigenvalues --- 0.35836 0.35985 0.36253 0.36967 0.40277 Eigenvalues --- 0.40811 0.40987 0.41390 0.42025 0.42499 Eigenvalues --- 0.43387 0.44419 0.44825 0.45621 0.45912 Eigenvalues --- 0.46483 0.46665 0.46797 0.47471 0.49021 Eigenvalues --- 0.49504 0.51314 0.51719 0.52388 0.52486 Eigenvalues --- 0.53719 0.54399 0.55349 0.56312 0.57123 Eigenvalues --- 0.60135 0.66956 1.27021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.25769259D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.35627550D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 -0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 -0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 -0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94745 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D9 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D10 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D11 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10613 0.00000 0.00000 0.00000 0.00000 -3.10613 D14 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D15 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13328 D16 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D17 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D18 3.10391 0.00000 0.00000 0.00000 0.00000 3.10391 D19 -0.03817 -0.00000 0.00000 -0.00000 -0.00000 -0.03817 D20 1.78261 -0.00000 0.00000 -0.00000 -0.00000 1.78261 D21 -0.33255 -0.00000 0.00000 -0.00000 -0.00000 -0.33255 D22 -2.41130 -0.00000 0.00000 -0.00000 -0.00000 -2.41130 D23 -1.31030 -0.00000 0.00000 -0.00000 -0.00000 -1.31030 D24 2.85773 -0.00000 0.00000 -0.00000 -0.00000 2.85773 D25 0.77898 0.00000 0.00000 -0.00000 -0.00000 0.77898 D26 0.00948 -0.00000 0.00000 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0.00127 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.020501D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196449 5.350186 7.723161 2 9 0 -0.349439 7.412033 1.489275 3 9 0 2.971402 10.154754 4.811134 4 8 0 2.745318 5.923761 5.047994 5 1 0 1.798629 5.737166 4.995729 6 7 0 5.143336 6.097613 1.608027 7 7 0 4.904023 8.155721 2.515010 8 7 0 4.750550 7.200109 3.456645 9 7 0 1.891742 7.720057 8.748353 10 7 0 -0.117106 9.163172 15.934884 11 6 0 5.137806 7.444175 1.428355 12 6 0 4.891393 5.983097 2.897807 13 6 0 4.430259 7.545454 4.817260 14 6 0 2.935066 7.315246 5.140264 15 6 0 2.024677 8.095436 4.133447 16 6 0 1.202128 7.392415 3.247967 17 6 0 0.435213 8.101044 2.335400 18 6 0 0.406693 9.497947 2.326272 19 6 0 1.253118 10.175415 3.178924 20 6 0 2.059721 9.487340 4.041069 21 6 0 2.584431 7.837525 6.475201 22 6 0 2.216607 7.116234 7.597411 23 6 0 1.753637 5.498227 9.345098 24 6 0 1.639256 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062219 6.429262 12.132873 27 6 0 0.706605 6.900057 13.386413 28 6 0 0.548776 8.276652 13.592380 29 6 0 0.751101 9.173228 12.534592 30 6 0 1.106008 8.692034 11.285532 31 6 0 0.181527 8.766093 14.884555 32 1 0 5.317184 7.915508 0.471503 33 1 0 4.802892 5.067303 3.464002 34 1 0 1.185818 6.309769 3.205638 35 1 0 -0.324365 9.998852 1.692555 36 1 0 2.602155 8.914917 6.603878 37 1 0 1.589020 4.616059 9.948805 38 1 0 1.185052 5.360340 11.995466 39 1 0 0.551869 6.208743 14.207467 40 1 0 0.628616 10.238491 12.697446 41 1 0 1.264220 9.377136 10.460270 42 1 0 4.686270 8.593312 4.959627 43 1 0 5.020473 6.926674 5.497960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042307 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829176 5.649104 5.606923 4.196914 4.774255 7 N 6.505906 5.404079 3.606015 4.007201 4.652617 8 N 5.305544 5.470407 3.705393 2.860492 3.636319 9 N 2.600030 7.603420 4.753432 4.200944 4.245317 10 N 9.344720 14.553216 11.587059 11.713737 11.622077 11 C 7.256786 5.487677 4.846002 4.597547 5.175919 12 C 5.563033 5.611786 4.974928 3.038496 3.745256 13 C 4.272396 5.825702 2.989439 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521124 16 C 5.018638 2.345366 3.633778 2.788992 2.479987 17 C 6.300566 1.344003 4.096247 4.175561 3.811059 18 C 7.038007 2.371358 3.630932 5.064755 4.817360 19 C 6.694982 3.613777 2.370029 4.878180 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800698 2.878962 2.392759 2.686601 22 C 1.770633 6.631849 4.191141 2.863748 2.974102 23 C 1.687803 8.354611 6.612339 4.430531 4.356159 24 C 2.559170 8.494008 6.076748 4.895023 4.861295 25 C 3.990340 9.714172 7.079217 6.353917 6.296955 26 C 4.679363 10.781688 8.433987 7.299579 7.208336 27 C 6.057570 11.954883 9.447633 8.639371 8.540984 28 C 6.762157 12.167149 9.300896 9.130576 9.050609 29 C 6.313046 11.238862 8.095983 8.401493 8.350945 30 C 5.004747 9.986159 6.894714 7.018372 6.983737 31 C 8.186202 13.474009 10.544458 10.555084 10.467965 32 H 8.300988 5.779271 5.417501 5.614786 6.131397 33 H 5.001400 5.995317 5.572367 2.734257 3.438096 34 H 4.727598 2.553019 4.533193 2.444446 1.976825 35 H 8.020773 2.594916 4.540035 6.106414 5.794828 36 H 3.758283 6.093418 2.210763 3.374654 3.651014 37 H 2.421034 9.118044 7.680090 5.202409 5.082693 38 H 4.390401 10.814072 8.819982 7.142775 7.036674 39 H 6.744479 12.806743 10.474551 9.422759 9.307680 40 H 7.148226 11.600369 8.227367 9.033905 8.997072 41 H 4.957534 9.324392 5.952470 6.588792 6.587578 42 H 4.934996 6.228734 2.323989 3.301758 4.061691 43 H 3.925805 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036995 0.000000 10 N 15.566911 14.363833 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800281 14.323523 13 C 3.592200 2.428422 1.439835 4.682740 12.120111 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482753 3.303575 2.947891 4.632056 12.041645 16 C 4.460833 3.850180 3.559751 5.553122 12.877648 17 C 5.168096 4.472752 4.548737 6.587306 13.652074 18 C 5.874856 4.697145 5.042509 6.827107 13.622803 19 C 5.850639 4.224814 4.600174 6.120063 12.869214 20 C 5.188316 3.491722 3.579600 5.030908 12.095722 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743593 5.842391 4.855291 1.339705 8.896607 23 C 8.468269 7.977299 6.822885 2.304714 7.768963 24 C 8.874418 8.025369 7.009409 1.339942 6.856458 25 C 10.296609 9.332823 8.372385 2.436479 5.385724 26 C 11.293267 10.499686 9.459118 3.716077 4.829116 27 C 12.611854 11.721024 10.725848 4.856804 3.506407 28 C 13.018560 11.903400 11.024835 5.057465 2.591648 29 C 12.171317 10.893765 10.114243 4.212881 3.509397 30 C 10.802089 9.572597 8.763561 2.828319 4.830575 31 C 14.422431 13.254439 12.406668 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590620 14.018039 34 H 4.273092 4.208272 3.682801 5.762719 13.110043 35 H 6.717333 5.604427 6.058031 7.738755 14.268330 36 H 6.273223 4.753296 4.178666 2.555611 9.722329 37 H 9.186770 8.875796 7.669467 3.341785 7.708453 38 H 11.140488 10.560490 9.434458 4.075710 5.628158 39 H 13.410436 12.627174 11.584123 5.820760 3.487140 40 H 12.669048 11.238285 10.564777 4.851116 3.491907 41 H 10.206126 8.824238 8.120635 2.463808 5.650243 42 H 4.203646 2.493001 2.050390 4.788153 11.993891 43 H 3.979198 3.228329 2.077160 4.580772 11.845928 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769197 2.560646 1.565626 0.000000 16 C 4.336269 3.964778 3.592622 2.567064 1.398178 17 C 4.834106 4.965837 4.735895 3.838490 2.399875 18 C 5.235233 5.726548 5.119212 4.367540 2.801926 19 C 5.061122 5.558021 4.437912 3.854396 2.415104 20 C 4.524976 4.648132 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498231 1.475729 2.421499 22 C 6.833608 5.524921 3.579626 2.567754 3.604819 23 C 8.826898 7.186666 5.644179 4.730535 5.829259 24 C 9.026534 7.612853 5.691737 4.790218 5.745884 25 C 10.389374 9.037846 7.010304 6.158537 7.019349 26 C 11.499007 10.007401 8.130668 7.293086 8.227592 27 C 12.764276 11.329789 9.365496 8.552040 9.422506 28 C 13.027498 11.768288 9.623060 8.834984 9.575100 29 C 12.065708 10.962964 8.703049 7.930819 8.565213 30 C 10.722709 9.592779 7.362325 6.557844 7.235482 31 C 14.400746 13.176116 10.995095 10.229279 10.928555 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369255 4.163680 34 H 4.479265 3.732661 3.827615 2.795287 2.180165 35 H 6.035850 6.692014 6.195917 5.450901 3.885735 36 H 5.947995 5.250823 2.899896 2.193614 2.666095 37 H 9.653506 7.905127 6.556428 5.676224 6.790747 38 H 11.473032 9.843383 8.175129 7.340163 8.366425 39 H 13.633151 12.115725 10.247180 9.440241 10.354451 40 H 12.455256 11.502720 9.154358 8.424730 8.937771 41 H 10.015812 9.048023 6.724762 5.945215 6.499980 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671887 4.971233 4.254829 2.987007 22 C 4.474719 5.641983 6.060796 5.459847 4.277187 23 C 6.408363 7.592678 8.189989 7.755534 6.643751 24 C 6.517562 7.594725 7.959690 7.358779 6.286144 25 C 7.820586 8.806839 9.050457 8.391013 7.397353 26 C 8.938053 9.958838 10.296405 9.707899 8.707706 27 C 10.162482 11.119393 11.365108 10.734033 9.790833 28 C 10.402674 11.258922 11.333002 10.608556 9.745577 29 C 9.466580 10.260257 10.219288 9.422576 8.599482 30 C 8.142524 8.994670 9.022576 8.242521 7.350124 31 C 11.761752 12.569325 12.581605 11.838762 11.028554 32 H 4.991600 5.228975 5.482445 5.380886 5.081685 33 H 4.291657 5.436354 6.344415 6.226955 5.233996 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855712 4.843335 3.890896 2.681398 37 H 7.263543 8.452237 9.128731 8.766445 7.671524 38 H 8.980443 10.069289 10.546039 10.045944 9.003866 39 H 11.042398 12.022495 12.328939 11.741167 10.787885 40 H 9.885430 10.581970 10.399947 9.539195 8.805973 41 H 7.480661 8.266146 8.179967 7.324983 6.469243 42 H 4.063395 5.019997 5.105654 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025743 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216392 4.264839 2.794077 29 C 6.470040 5.545691 4.968257 3.756249 2.421082 30 C 5.104430 4.161587 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863204 10.017689 11.360723 33 H 4.654355 5.288862 6.638595 7.237688 8.683236 34 H 3.870426 4.582639 6.218841 6.559049 7.926903 35 H 6.000511 7.045094 9.117846 8.853711 9.880125 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941249 38 H 6.210316 4.846664 2.714176 2.746280 2.166531 39 H 8.159177 6.876608 5.058826 4.653252 3.404733 40 H 6.950265 6.187129 5.913883 4.624603 3.405423 41 H 4.471480 3.770236 4.065596 2.666618 2.148207 42 H 2.699242 3.903703 6.116554 5.923467 7.116792 43 H 2.778300 3.507890 5.245297 5.415559 6.729258 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502048 13.750763 13.965155 12.959518 11.631003 33 H 9.539229 10.890032 11.444714 10.749476 9.379870 34 H 8.928890 10.209126 10.590508 9.768201 8.424146 35 H 11.120468 12.141323 12.055463 10.926484 9.786672 36 H 6.254571 7.324994 7.311833 6.218239 4.919961 37 H 2.887105 4.220480 5.268556 5.306240 4.316678 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322999 9.471830 9.578286 8.555814 7.269463 43 H 7.741916 8.990987 9.345488 8.531631 7.206630 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863402 4.163150 0.000000 34 H 11.976612 5.207886 3.833236 0.000000 35 H 13.259128 6.136641 7.331232 4.263732 0.000000 36 H 8.628510 6.780577 5.431961 4.510083 5.818980 37 H 6.600413 10.705364 7.251570 6.964303 10.039978 38 H 4.577451 12.506203 9.271490 8.840955 11.399303 39 H 2.671262 14.638920 11.610174 11.020542 13.105561 40 H 2.674189 13.298594 11.376390 10.287845 11.048675 41 H 4.595639 10.878343 8.946766 7.876838 8.932131 42 H 10.900769 4.582655 3.831870 4.532571 6.144571 43 H 10.719469 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611536 2.214941 0.000000 39 H 8.327161 4.663532 2.452276 0.000000 40 H 6.540510 6.331599 4.959713 4.304058 0.000000 41 H 4.107977 4.799473 4.300900 4.958593 2.480097 42 H 2.674047 7.092488 8.497862 10.406824 8.890726 43 H 3.320305 6.076498 7.705935 9.815261 9.060305 41 42 43 41 H 0.000000 42 H 6.525479 0.000000 43 H 6.688701 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169515 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940803988 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 969. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2487 1754. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 969. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1946 1830. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 2 cycles NFock= 2 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 0.000000816 0.000000115 0.000000344 2 9 -0.000001192 -0.000001367 0.000000569 3 9 -0.000001225 0.000000036 -0.000000436 4 8 0.000000054 -0.000000036 0.000000061 5 1 0.000000129 -0.000000321 0.000000279 6 7 -0.000000785 0.000000307 -0.000000501 7 7 -0.000001157 0.000000347 -0.000000694 8 7 -0.000000688 0.000000361 -0.000000529 9 7 0.000000382 0.000000030 0.000000058 10 7 0.000001596 0.000000323 0.000000334 11 6 -0.000001199 0.000000243 -0.000000671 12 6 -0.000000423 0.000000354 -0.000000466 13 6 -0.000000467 0.000000441 -0.000000495 14 6 -0.000000366 0.000000055 -0.000000076 15 6 -0.000000721 -0.000000441 0.000000023 16 6 -0.000000764 -0.000000692 0.000000246 17 6 -0.000001241 -0.000001076 0.000000330 18 6 -0.000001712 -0.000001221 0.000000091 19 6 -0.000001602 -0.000000200 -0.000000069 20 6 -0.000001136 -0.000000543 -0.000000131 21 6 -0.000000195 0.000000039 -0.000000047 22 6 0.000000320 0.000000137 0.000000015 23 6 0.000001191 0.000000170 0.000000251 24 6 0.000000865 0.000000206 0.000000141 25 6 0.000001041 0.000000181 0.000000229 26 6 0.000001547 0.000000268 0.000000343 27 6 0.000001691 0.000000267 0.000000407 28 6 0.000001324 0.000000252 0.000000283 29 6 0.000000813 0.000000222 0.000000120 30 6 0.000000676 0.000000147 0.000000109 31 6 0.000001462 0.000000316 0.000000359 32 1 -0.000001564 0.000000222 -0.000000754 33 1 -0.000000041 0.000000402 -0.000000320 34 1 -0.000000469 -0.000000697 0.000000364 35 1 -0.000001914 -0.000001286 0.000000274 36 1 -0.000000461 0.000000059 -0.000000261 37 1 0.000001586 0.000000211 0.000000436 38 1 0.000001829 0.000000293 0.000000480 39 1 0.000002086 0.000000340 0.000000524 40 1 0.000000523 0.000000191 0.000000056 41 1 0.000000264 0.000000123 0.000000016 42 1 -0.000000740 0.000000527 -0.000000694 43 1 -0.000000129 0.000000698 -0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000039 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 95 Trust test= 0.00D+00 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00269 0.00400 0.00466 0.00646 Eigenvalues --- 0.01157 0.01514 0.01584 0.01699 0.01804 Eigenvalues --- 0.01835 0.01857 0.01988 0.02059 0.02075 Eigenvalues --- 0.02103 0.02116 0.02139 0.02147 0.02180 Eigenvalues --- 0.02192 0.02199 0.02212 0.02225 0.02345 Eigenvalues --- 0.02405 0.02488 0.02497 0.02513 0.02536 Eigenvalues --- 0.02658 0.03539 0.04369 0.04764 0.05056 Eigenvalues --- 0.05530 0.06319 0.06571 0.07144 0.07344 Eigenvalues --- 0.07791 0.08374 0.09376 0.12200 0.12766 Eigenvalues --- 0.15287 0.15713 0.15851 0.15953 0.15958 Eigenvalues --- 0.15994 0.16006 0.16009 0.16043 0.16167 Eigenvalues --- 0.16259 0.16504 0.18908 0.20991 0.22037 Eigenvalues --- 0.22661 0.22985 0.23043 0.23627 0.23726 Eigenvalues --- 0.23875 0.24312 0.24761 0.24829 0.24950 Eigenvalues --- 0.25063 0.25293 0.25746 0.25899 0.26379 Eigenvalues --- 0.27543 0.29120 0.32297 0.33541 0.34337 Eigenvalues --- 0.34457 0.34818 0.34971 0.35239 0.35332 Eigenvalues --- 0.35369 0.35400 0.35450 0.35581 0.35768 Eigenvalues --- 0.35831 0.35984 0.36247 0.36969 0.40303 Eigenvalues --- 0.40840 0.40933 0.41367 0.42019 0.42498 Eigenvalues --- 0.43395 0.44410 0.44801 0.45630 0.45923 Eigenvalues --- 0.46467 0.46665 0.46792 0.47458 0.49059 Eigenvalues --- 0.49471 0.51257 0.51696 0.52394 0.52480 Eigenvalues --- 0.53771 0.54434 0.55351 0.56260 0.57115 Eigenvalues --- 0.60150 0.66977 1.27009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.53162785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.33371505D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53168 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 -0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 -0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95860 R22 2.78872 -0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 -0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 -0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 -0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00001 0.00001 1.84129 A27 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 -0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A40 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12306 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 -0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00001 -0.00001 3.13407 D5 -2.86982 0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 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0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 0.00000 0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 -0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 0.00000 0.00000 -0.00000 -0.00000 -3.07158 D38 1.16781 0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 0.00000 0.00000 -0.00001 -0.00001 -0.04702 D40 -3.12787 0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00001 -0.00001 1.99656 D42 -1.08430 -0.00000 0.00000 -0.00001 -0.00001 -1.08430 D43 -2.17980 -0.00000 0.00000 -0.00001 -0.00001 -2.17981 D44 1.02253 -0.00000 0.00000 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D63 -3.10828 0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09826 0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 -0.00000 0.00000 -0.00000 -0.00000 0.09523 D66 -2.98141 -0.00000 0.00000 -0.00001 -0.00001 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 0.00000 0.00000 -0.00001 -0.00001 0.08472 D72 -3.11445 -0.00000 0.00000 -0.00001 -0.00001 -3.11446 D73 -3.06971 0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 0.00000 0.00000 -0.00000 -0.00000 0.01429 D75 0.00585 -0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 0.00001 0.00001 -3.12783 D78 0.00314 0.00000 0.00000 0.00001 0.00001 0.00314 D79 -3.08221 0.00000 0.00000 0.00008 0.00008 -3.08213 D80 0.05956 0.00000 0.00000 0.00007 0.00007 0.05963 D81 0.07055 0.00000 0.00000 0.00008 0.00008 0.07063 D82 -3.07086 0.00000 0.00000 0.00008 0.00008 -3.07079 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00001 0.00001 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00257 D86 -3.13376 0.00000 0.00000 0.00001 0.00001 -3.13375 D87 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14042 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00001 -0.00001 3.13547 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000323 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.085469D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196418 5.350189 7.723155 2 9 0 -0.349412 7.412069 1.489232 3 9 0 2.971407 10.154756 4.811143 4 8 0 2.745283 5.923764 5.047990 5 1 0 1.798593 5.737180 4.995720 6 7 0 5.143331 6.097591 1.608044 7 7 0 4.904036 8.155701 2.515025 8 7 0 4.750543 7.200091 3.456658 9 7 0 1.891729 7.720060 8.748354 10 7 0 -0.117080 9.163159 15.934899 11 6 0 5.137820 7.444152 1.428372 12 6 0 4.891375 5.983077 2.897822 13 6 0 4.430244 7.545440 4.817271 14 6 0 2.935045 7.315247 5.140263 15 6 0 2.024675 8.095447 4.133437 16 6 0 1.202133 7.392434 3.247944 17 6 0 0.435236 8.101072 2.335369 18 6 0 0.406728 9.497975 2.326242 19 6 0 1.253147 10.175435 3.178907 20 6 0 2.059731 9.487351 4.041062 21 6 0 2.584409 7.837527 6.475199 22 6 0 2.216585 7.116237 7.597409 23 6 0 1.753617 5.498230 9.345095 24 6 0 1.639246 6.840778 9.727414 25 6 0 1.264652 7.316666 11.067940 26 6 0 1.062310 6.429266 12.132897 27 6 0 0.706703 6.900058 13.386440 28 6 0 0.548789 8.276645 13.592390 29 6 0 0.751024 9.173218 12.534581 30 6 0 1.105925 8.692027 11.285518 31 6 0 0.181547 8.766083 14.884568 32 1 0 5.317213 7.915484 0.471522 33 1 0 4.802858 5.067284 3.464015 34 1 0 1.185816 6.309789 3.205612 35 1 0 -0.324314 9.998888 1.692514 36 1 0 2.602139 8.914919 6.603878 37 1 0 1.588991 4.616063 9.948801 38 1 0 1.185217 5.360350 11.995504 39 1 0 0.552040 6.208747 14.207511 40 1 0 0.628473 10.238475 12.697422 41 1 0 1.264068 9.377126 10.460240 42 1 0 4.686264 8.593295 4.959639 43 1 0 5.020447 6.926654 5.497976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042329 0.000000 3 F 5.671357 5.439234 0.000000 4 O 2.790475 4.945397 4.243645 0.000000 5 H 2.783331 4.440116 4.574336 0.966317 0.000000 6 N 6.829165 5.649088 5.606932 4.196913 4.774256 7 N 6.505898 5.404068 3.606027 4.007202 4.652620 8 N 5.305534 5.470396 3.705402 2.860492 3.636321 9 N 2.600030 7.603448 4.753428 4.200943 4.245321 10 N 9.344718 14.553268 11.587061 11.713735 11.622082 11 C 7.256778 5.487663 4.846014 4.597548 5.175921 12 C 5.563020 5.611772 4.974935 3.038495 3.745256 13 C 4.272385 5.825696 2.989444 2.349927 3.198005 14 C 3.328417 4.911930 2.858750 1.407391 1.950055 15 C 4.522391 3.618717 2.365658 2.464121 2.521125 16 C 5.018654 2.345366 3.633778 2.788991 2.479991 17 C 6.300584 1.344003 4.096247 4.175560 3.811062 18 C 7.038024 2.371358 3.630933 5.064754 4.817362 19 C 6.694994 3.613778 2.370029 4.878181 4.826637 20 C 5.540090 4.077083 1.367336 3.766037 3.878575 21 C 2.809765 5.800706 2.878959 2.392759 2.686601 22 C 1.770634 6.631868 4.191138 2.863747 2.974105 23 C 1.687802 8.354645 6.612335 4.430529 4.356166 24 C 2.559169 8.494043 6.076744 4.895021 4.861301 25 C 3.990339 9.714214 7.079215 6.353915 6.296962 26 C 4.679361 10.781765 8.433979 7.299577 7.208355 27 C 6.057568 11.954961 9.447628 8.639369 8.541001 28 C 6.762154 12.167197 9.300896 9.130574 9.050614 29 C 6.313044 11.238877 8.095988 8.401492 8.350939 30 C 5.004746 9.986167 6.894718 7.018371 6.983729 31 C 8.186200 13.474060 10.544459 10.555083 10.467971 32 H 8.300981 5.779256 5.417514 5.614787 6.131400 33 H 5.001384 5.995304 5.572373 2.734255 3.438094 34 H 4.727615 2.553019 4.533193 2.444445 1.976831 35 H 8.020794 2.594916 4.540035 6.106414 5.794831 36 H 3.758283 6.093424 2.210759 3.374653 3.651012 37 H 2.421035 9.118079 7.680087 5.202407 5.082701 38 H 4.390398 10.814175 8.819969 7.142772 7.036704 39 H 6.744476 12.806842 10.474543 9.422757 9.307704 40 H 7.148225 11.600360 8.227378 9.033904 8.997058 41 H 4.957533 9.324364 5.952480 6.588790 6.587557 42 H 4.934986 6.228728 2.323994 3.301758 4.061692 43 H 3.925787 6.718708 3.884707 2.526785 3.470944 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011826 6.936726 6.036988 0.000000 10 N 15.566902 14.363830 13.537130 7.600282 0.000000 11 C 1.358507 1.319762 2.079301 8.012201 15.524442 12 C 1.319137 2.206125 1.346571 6.800273 14.323510 13 C 3.592200 2.428422 1.439835 4.682730 12.120100 14 C 4.340021 3.387500 2.478672 3.777659 11.369012 15 C 4.482751 3.303575 2.947889 4.632068 12.041663 16 C 4.460823 3.850173 3.559743 5.553142 12.877679 17 C 5.168085 4.472744 4.548729 6.587330 13.652117 18 C 5.874848 4.697140 5.042504 6.827131 13.622849 19 C 5.850638 4.224815 4.600174 6.120081 12.869249 20 C 5.188318 3.491726 3.579602 5.030918 12.095742 21 C 5.767553 4.600531 3.769622 2.379251 9.926795 22 C 6.743588 5.842388 4.855284 1.339705 8.896608 23 C 8.468256 7.977290 6.822872 2.304714 7.768960 24 C 8.874407 8.025361 7.009397 1.339941 6.856458 25 C 10.296598 9.332816 8.372373 2.436479 5.385723 26 C 11.293240 10.499661 9.459088 3.716075 4.829116 27 C 12.611829 11.721003 10.725820 4.856803 3.506407 28 C 13.018549 11.903395 11.024824 5.057465 2.591649 29 C 12.171321 10.893776 10.114251 4.212884 3.509397 30 C 10.802095 9.572609 8.763570 2.828323 4.830575 31 C 14.422421 13.254435 12.406658 6.455386 1.161914 32 H 2.150966 2.098648 3.121529 8.959804 16.437892 33 H 2.149903 3.232512 2.133461 6.590609 14.018022 34 H 4.273076 4.208262 3.682790 5.762739 13.110073 35 H 6.717321 5.604419 6.058024 7.738784 14.268390 36 H 6.273225 4.753300 4.178668 2.555611 9.722332 37 H 9.186756 8.875787 7.669454 3.341785 7.708446 38 H 11.140445 10.560449 9.434409 4.075705 5.628159 39 H 13.410402 12.627142 11.584084 5.820758 3.487140 40 H 12.669064 11.238309 10.564798 4.851120 3.491907 41 H 10.206146 8.824267 8.120662 2.463814 5.650243 42 H 4.203646 2.493000 2.050390 4.788144 11.993882 43 H 3.979198 3.228328 2.077160 4.580756 11.845907 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318213 3.260436 1.546910 0.000000 15 C 4.175312 3.769194 2.560644 1.565626 0.000000 16 C 4.336260 3.964768 3.592617 2.567063 1.398178 17 C 4.834096 4.965827 4.735890 3.838489 2.399874 18 C 5.235226 5.726541 5.119209 4.367539 2.801926 19 C 5.061123 5.558019 4.437911 3.854396 2.415104 20 C 4.524979 4.648133 3.161147 2.586977 1.395405 21 C 5.669666 4.643135 2.498229 1.475729 2.421503 22 C 6.833605 5.524914 3.579618 2.567753 3.604828 23 C 8.826888 7.186650 5.644164 4.730533 5.829271 24 C 9.026526 7.612839 5.691724 4.790216 5.745897 25 C 10.389367 9.037832 7.010290 6.158536 7.019364 26 C 11.498983 10.007369 8.130633 7.293081 8.227616 27 C 12.764255 11.329759 9.365465 8.552036 9.422530 28 C 13.027493 11.768275 9.623048 8.834984 9.575117 29 C 12.065717 10.962967 8.703057 7.930823 8.565221 30 C 10.722719 9.592783 7.362335 6.557848 7.235487 31 C 14.400741 13.176103 10.995084 10.229279 10.928572 32 H 1.081618 3.130889 4.450751 5.275618 4.927759 33 H 3.147307 1.080318 2.848051 3.369254 4.163676 34 H 4.479252 3.732646 3.827609 2.795286 2.180165 35 H 6.035839 6.692004 6.195913 5.450902 3.885736 36 H 5.947999 5.250824 2.899898 2.193615 2.666098 37 H 9.653496 7.905111 6.556414 5.676223 6.790759 38 H 11.472993 9.843334 8.175075 7.340153 8.366454 39 H 13.633121 12.115685 10.247137 9.440235 10.354480 40 H 12.455277 11.502735 9.154380 8.424737 8.937773 41 H 10.015837 9.048044 6.724794 5.945223 6.499975 42 H 3.740893 3.332626 1.088033 2.175499 2.830992 43 H 4.104054 2.769079 1.092975 2.151247 3.493235 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379281 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538923 4.671895 4.971240 4.254834 2.987010 22 C 4.474734 5.642000 6.060813 5.459859 4.277193 23 C 6.408385 7.592705 8.190016 7.755552 6.643760 24 C 6.517585 7.594755 7.959719 7.358800 6.286155 25 C 7.820613 8.806873 9.050493 8.391038 7.397366 26 C 8.938100 9.958901 10.296467 9.707941 8.707727 27 C 10.162528 11.119456 11.365172 10.734077 9.790855 28 C 10.402703 11.258962 11.333045 10.608588 9.745594 29 C 9.466590 10.260270 10.219305 9.422590 8.599492 30 C 8.142530 8.994677 9.022586 8.242531 7.350131 31 C 11.761782 12.569367 12.581650 11.838796 11.028573 32 H 4.991592 5.228965 5.482439 5.380887 5.081690 33 H 4.291647 5.436344 6.344408 6.226953 5.233996 34 H 1.083596 2.128236 3.397764 3.866325 3.399795 35 H 3.397500 2.142868 1.089472 2.174608 3.385414 36 H 3.942115 4.855717 4.843341 3.890900 2.681400 37 H 7.263566 8.452266 9.128758 8.766463 7.671533 38 H 8.980504 10.069371 10.546118 10.045996 9.003891 39 H 11.042456 12.022574 12.329017 11.741220 10.787912 40 H 9.885427 10.581965 10.399946 9.539199 8.805978 41 H 7.480646 8.266124 8.179949 7.324973 6.469241 42 H 4.063390 5.019992 5.105649 4.178572 2.922634 43 H 4.456357 5.692583 6.161005 5.488643 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794579 2.426251 0.000000 24 C 3.530402 2.223987 1.400602 0.000000 25 C 4.806903 3.604294 2.552252 1.470986 0.000000 26 C 6.025738 4.730214 3.019366 2.507697 1.400912 27 C 7.222872 5.986598 4.403819 3.776456 2.420808 28 C 7.415590 6.329920 5.216389 4.264839 2.794077 29 C 6.470045 5.545693 4.968254 3.756248 2.421081 30 C 5.104435 4.161590 3.792768 2.477749 1.401482 31 C 8.795080 7.743776 6.620878 5.694552 4.223811 32 H 6.596851 7.812231 9.863196 10.017683 11.360718 33 H 4.654352 5.288852 6.638576 7.237671 8.683219 34 H 3.870432 4.582654 6.218864 6.559073 7.926929 35 H 6.000520 7.045114 9.117879 8.853747 9.880169 36 H 1.085194 2.090697 4.461842 3.871137 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941245 38 H 6.210306 4.846658 2.714177 2.746278 2.166531 39 H 8.159172 6.876605 5.058825 4.653252 3.404733 40 H 6.950273 6.187132 5.913880 4.624603 3.405423 41 H 4.471490 3.770241 4.065593 2.666619 2.148207 42 H 2.699241 3.903696 6.116541 5.923454 7.116779 43 H 2.778297 3.507877 5.245274 5.415536 6.729235 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502028 13.750745 13.965152 12.959529 11.631014 33 H 9.539193 10.889998 11.444696 10.749475 9.379871 34 H 8.928938 10.209173 10.590537 9.768210 8.424151 35 H 11.120545 12.141403 12.055517 10.926505 9.786685 36 H 6.254566 7.324991 7.311835 6.218247 4.919969 37 H 2.887104 4.220477 5.268550 5.306233 4.316671 38 H 1.084695 2.129408 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409747 3.874469 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395345 3.874167 3.396033 2.146551 1.084183 42 H 8.322961 9.471796 9.578275 8.555827 7.269479 43 H 7.741861 8.990937 9.345465 8.531637 7.206640 31 32 33 34 35 31 C 0.000000 32 H 15.324310 0.000000 33 H 12.863384 4.163150 0.000000 34 H 11.976641 5.207874 3.833221 0.000000 35 H 13.259185 6.136630 7.331223 4.263733 0.000000 36 H 8.628514 6.780581 5.431961 4.510087 5.818988 37 H 6.600406 10.705356 7.251551 6.964327 10.040012 38 H 4.577451 12.506169 9.271436 8.841019 11.399400 39 H 2.671262 14.638894 11.610129 11.020601 13.105660 40 H 2.674189 13.298617 11.376401 10.287840 11.048675 41 H 4.595639 10.878368 8.946784 7.876821 8.932110 42 H 10.900759 4.582654 3.831871 4.532565 6.144566 43 H 10.719447 5.131383 2.764344 4.509972 7.244766 36 37 38 39 40 36 H 0.000000 37 H 5.540320 0.000000 38 H 6.611525 2.214947 0.000000 39 H 8.327155 4.663530 2.452277 0.000000 40 H 6.540523 6.331590 4.959714 4.304059 0.000000 41 H 4.107993 4.799466 4.300900 4.958593 2.480098 42 H 2.674049 7.092476 8.497803 10.406777 8.890757 43 H 3.320305 6.076476 7.705852 9.815194 9.060332 41 42 43 41 H 0.000000 42 H 6.525522 0.000000 43 H 6.688741 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169524 0.0584899 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4937833713 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2709 2479. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1946 1830. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000863 0.000000057 0.000000190 2 9 -0.000001158 -0.000001322 0.000000626 3 9 -0.000001270 -0.000000049 -0.000000519 4 8 0.000000028 -0.000000111 0.000000034 5 1 0.000000141 -0.000000315 0.000000314 6 7 -0.000000770 0.000000276 -0.000000547 7 7 -0.000001200 0.000000292 -0.000000719 8 7 -0.000000663 0.000000377 -0.000000541 9 7 0.000000394 0.000000190 -0.000000083 10 7 0.000001588 0.000000335 0.000000364 11 6 -0.000001184 0.000000320 -0.000000653 12 6 -0.000000443 0.000000381 -0.000000445 13 6 -0.000000526 0.000000401 -0.000000522 14 6 -0.000000184 0.000000150 -0.000000233 15 6 -0.000000813 -0.000000365 0.000000036 16 6 -0.000000806 -0.000000639 0.000000199 17 6 -0.000001160 -0.000001017 0.000000296 18 6 -0.000001505 -0.000000859 0.000000307 19 6 -0.000001650 -0.000001044 -0.000000095 20 6 -0.000001267 -0.000000148 -0.000000255 21 6 -0.000000170 0.000000110 -0.000000310 22 6 0.000000232 0.000000088 0.000000196 23 6 0.000001193 0.000000177 0.000000330 24 6 0.000000854 0.000000041 0.000000369 25 6 0.000001009 0.000000226 0.000000228 26 6 0.000001536 0.000000238 0.000000365 27 6 0.000001653 0.000000268 0.000000442 28 6 0.000001323 0.000000253 0.000000288 29 6 0.000000831 0.000000249 0.000000147 30 6 0.000000684 0.000000157 0.000000109 31 6 0.000001472 0.000000301 0.000000330 32 1 -0.000001572 0.000000211 -0.000000754 33 1 -0.000000041 0.000000402 -0.000000302 34 1 -0.000000475 -0.000000700 0.000000391 35 1 -0.000001899 -0.000001357 0.000000345 36 1 -0.000000463 0.000000147 -0.000000237 37 1 0.000001560 0.000000127 0.000000469 38 1 0.000001792 0.000000272 0.000000485 39 1 0.000002058 0.000000334 0.000000515 40 1 0.000000554 0.000000188 0.000000061 41 1 0.000000301 0.000000139 0.000000011 42 1 -0.000000720 0.000000530 -0.000000686 43 1 -0.000000128 0.000000692 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000043 Search for a local minimum. Step number 96 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 96 DE= 7.05D-11 DEPred=-1.09D-11 R=-6.49D+00 Trust test=-6.49D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00077 0.00275 0.00398 0.00474 0.00645 Eigenvalues --- 0.01164 0.01515 0.01584 0.01695 0.01805 Eigenvalues --- 0.01813 0.01848 0.01982 0.02057 0.02075 Eigenvalues --- 0.02094 0.02116 0.02139 0.02147 0.02180 Eigenvalues --- 0.02192 0.02200 0.02212 0.02225 0.02358 Eigenvalues --- 0.02409 0.02487 0.02500 0.02516 0.02536 Eigenvalues --- 0.02643 0.03541 0.04365 0.04760 0.05058 Eigenvalues --- 0.05531 0.06327 0.06566 0.07124 0.07333 Eigenvalues --- 0.07807 0.08373 0.09349 0.12049 0.12744 Eigenvalues --- 0.15259 0.15716 0.15836 0.15951 0.15955 Eigenvalues --- 0.15993 0.16006 0.16010 0.16044 0.16163 Eigenvalues --- 0.16246 0.16482 0.18856 0.20971 0.22035 Eigenvalues --- 0.22661 0.22968 0.23022 0.23569 0.23693 Eigenvalues --- 0.23870 0.24296 0.24756 0.24825 0.24945 Eigenvalues --- 0.25056 0.25291 0.25751 0.25900 0.26378 Eigenvalues --- 0.27507 0.29127 0.32214 0.33561 0.34316 Eigenvalues --- 0.34380 0.34808 0.34974 0.35236 0.35332 Eigenvalues --- 0.35369 0.35403 0.35450 0.35581 0.35759 Eigenvalues --- 0.35825 0.35984 0.36207 0.36946 0.40283 Eigenvalues --- 0.40773 0.41024 0.41361 0.42045 0.42498 Eigenvalues --- 0.43386 0.44437 0.44771 0.45624 0.45877 Eigenvalues --- 0.46465 0.46665 0.46791 0.47502 0.49029 Eigenvalues --- 0.49440 0.51256 0.51703 0.52398 0.52542 Eigenvalues --- 0.53724 0.54397 0.55320 0.56244 0.57074 Eigenvalues --- 0.60108 0.66912 1.27026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.84441628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35959 0.64041 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 3.34601 0.00000 -0.00000 0.00000 -0.00000 3.34601 R2 3.18948 0.00000 0.00000 -0.00000 0.00000 3.18948 R3 2.53980 -0.00000 -0.00000 0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 -0.00000 0.00000 -0.00000 2.58389 R5 1.82607 -0.00000 -0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 0.00000 -0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 -0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 -0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53168 0.00000 -0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 -0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 -0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 -0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 -0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95860 -0.00000 0.00000 -0.00000 0.00000 2.95860 R22 2.78872 0.00000 -0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 -0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 -0.00000 0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 -0.00000 0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 -0.00000 0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 -0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 -0.00000 0.00000 2.05072 R33 2.64675 0.00000 -0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 -0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 -0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 -0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 -0.00000 0.00000 2.64842 R38 2.61812 0.00000 -0.00000 0.00000 0.00000 2.61812 R39 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 0.00000 -0.00000 0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 -0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 0.00000 -0.00000 0.00000 -0.00000 2.64811 R43 2.70181 0.00000 -0.00000 0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 -0.00000 -0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 -0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 0.00000 1.55455 A2 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 -0.00000 -0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 -0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 0.00000 2.11123 A7 2.25520 0.00000 -0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 -0.00000 0.00000 -0.00000 2.01112 A10 2.15108 -0.00000 -0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 -0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 -0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 -0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 -0.00000 -0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 -0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 -0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.07757 D59 3.14013 0.00000 -0.00000 -0.00000 -0.00000 3.14013 D60 -0.06254 -0.00000 -0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 -0.00000 -0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 -0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09826 D65 0.09523 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 -0.00000 -0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 -0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 -0.00000 -0.00000 0.00000 -0.00000 3.05302 D70 -0.04511 -0.00000 -0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08472 D72 -3.11446 0.00000 0.00001 0.00000 0.00001 -3.11445 D73 -3.06971 -0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01429 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 -0.00000 -0.00000 -0.00000 0.00586 D76 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12783 0.00000 -0.00001 0.00000 -0.00001 -3.12784 D78 0.00314 -0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 -3.08213 -0.00000 -0.00005 0.00000 -0.00005 -3.08218 D80 0.05963 -0.00000 -0.00005 0.00000 -0.00005 0.05959 D81 0.07063 -0.00000 -0.00005 0.00000 -0.00005 0.07058 D82 -3.07079 -0.00000 -0.00005 0.00000 -0.00005 -3.07084 D83 -3.13885 0.00000 -0.00000 -0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 -0.00000 -0.00000 -0.00000 0.00802 D85 0.00257 0.00000 -0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 -0.00001 0.00000 -0.00001 -3.13375 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D88 -0.00134 -0.00000 -0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D90 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 -0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D93 3.13547 0.00000 0.00000 -0.00000 0.00000 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D97 3.13885 0.00000 0.00000 -0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 -0.00000 0.00000 -0.00204 D99 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00127 D100 -3.14104 0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14085 0.00000 -0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.908367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196438 5.350187 7.723159 2 9 0 -0.349430 7.412046 1.489261 3 9 0 2.971405 10.154755 4.811137 4 8 0 2.745306 5.923762 5.047993 5 1 0 1.798617 5.737171 4.995726 6 7 0 5.143334 6.097605 1.608033 7 7 0 4.904028 8.155713 2.515015 8 7 0 4.750548 7.200102 3.456649 9 7 0 1.891737 7.720059 8.748353 10 7 0 -0.117097 9.163167 15.934889 11 6 0 5.137811 7.444166 1.428361 12 6 0 4.891387 5.983090 2.897812 13 6 0 4.430254 7.545449 4.817264 14 6 0 2.935059 7.315247 5.140264 15 6 0 2.024676 8.095440 4.133444 16 6 0 1.202129 7.392422 3.247959 17 6 0 0.435221 8.101054 2.335390 18 6 0 0.406705 9.497957 2.326263 19 6 0 1.253129 10.175423 3.178919 20 6 0 2.059725 9.487344 4.041067 21 6 0 2.584424 7.837525 6.475200 22 6 0 2.216599 7.116235 7.597410 23 6 0 1.753630 5.498228 9.345096 24 6 0 1.639252 6.840777 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062252 6.429264 12.132881 27 6 0 0.706640 6.900058 13.386422 28 6 0 0.548780 8.276649 13.592383 29 6 0 0.751073 9.173224 12.534588 30 6 0 1.105978 8.692031 11.285527 31 6 0 0.181534 8.766090 14.884559 32 1 0 5.317195 7.915499 0.471509 33 1 0 4.802880 5.067296 3.464006 34 1 0 1.185817 6.309776 3.205630 35 1 0 -0.324348 9.998865 1.692542 36 1 0 2.602150 8.914918 6.603878 37 1 0 1.589010 4.616061 9.948803 38 1 0 1.185112 5.360344 11.995479 39 1 0 0.551931 6.208745 14.207482 40 1 0 0.628564 10.238486 12.697437 41 1 0 1.264165 9.377132 10.460259 42 1 0 4.686268 8.593305 4.959631 43 1 0 5.020464 6.926667 5.497966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042314 0.000000 3 F 5.671359 5.439233 0.000000 4 O 2.790476 4.945397 4.243645 0.000000 5 H 2.783327 4.440114 4.574336 0.966317 0.000000 6 N 6.829172 5.649100 5.606926 4.196914 4.774255 7 N 6.505903 5.404076 3.606019 4.007201 4.652618 8 N 5.305541 5.470404 3.705396 2.860492 3.636319 9 N 2.600030 7.603428 4.753430 4.200944 4.245318 10 N 9.344719 14.553232 11.587060 11.713736 11.622079 11 C 7.256783 5.487673 4.846007 4.597548 5.175919 12 C 5.563028 5.611782 4.974930 3.038496 3.745256 13 C 4.272392 5.825700 2.989441 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522385 3.618717 2.365658 2.464121 2.521125 16 C 5.018643 2.345366 3.633778 2.788992 2.479988 17 C 6.300572 1.344003 4.096247 4.175561 3.811060 18 C 7.038013 2.371358 3.630932 5.064755 4.817361 19 C 6.694986 3.613778 2.370029 4.878181 4.826637 20 C 5.540086 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800700 2.878960 2.392759 2.686601 22 C 1.770634 6.631855 4.191140 2.863748 2.974103 23 C 1.687802 8.354622 6.612337 4.430530 4.356161 24 C 2.559169 8.494019 6.076747 4.895023 4.861297 25 C 3.990339 9.714185 7.079216 6.353916 6.296958 26 C 4.679363 10.781714 8.433984 7.299578 7.208343 27 C 6.057570 11.954909 9.447631 8.639370 8.540990 28 C 6.762156 12.167164 9.300896 9.130575 9.050611 29 C 6.313045 11.238865 8.095985 8.401492 8.350943 30 C 5.004747 9.986160 6.894715 7.018372 6.983734 31 C 8.186201 13.474026 10.544458 10.555084 10.467967 32 H 8.300986 5.779267 5.417506 5.614787 6.131398 33 H 5.001395 5.995313 5.572369 2.734256 3.438094 34 H 4.727603 2.553019 4.533193 2.444446 1.976827 35 H 8.020779 2.594916 4.540035 6.106414 5.794829 36 H 3.758283 6.093419 2.210761 3.374653 3.651013 37 H 2.421034 9.118055 7.680089 5.202408 5.082696 38 H 4.390400 10.814108 8.819977 7.142774 7.036685 39 H 6.744478 12.806777 10.474548 9.422758 9.307689 40 H 7.148226 11.600364 8.227371 9.033904 8.997067 41 H 4.957533 9.324380 5.952474 6.588791 6.587570 42 H 4.934993 6.228732 2.323990 3.301758 4.061692 43 H 3.925799 6.718711 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011830 6.936728 6.036993 0.000000 10 N 15.566908 14.363833 13.537136 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012203 15.524445 12 C 1.319137 2.206125 1.346571 6.800279 14.323518 13 C 3.592200 2.428422 1.439835 4.682737 12.120108 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482753 3.303575 2.947890 4.632059 12.041651 16 C 4.460830 3.850178 3.559749 5.553129 12.877658 17 C 5.168094 4.472750 4.548734 6.587313 13.652088 18 C 5.874854 4.697144 5.042508 6.827114 13.622817 19 C 5.850640 4.224815 4.600175 6.120068 12.869225 20 C 5.188317 3.491724 3.579601 5.030911 12.095729 21 C 5.767553 4.600530 3.769622 2.379251 9.926795 22 C 6.743591 5.842391 4.855289 1.339705 8.896608 23 C 8.468264 7.977296 6.822881 2.304714 7.768962 24 C 8.874414 8.025366 7.009405 1.339942 6.856458 25 C 10.296605 9.332820 8.372381 2.436479 5.385724 26 C 11.293257 10.499677 9.459108 3.716077 4.829116 27 C 12.611845 11.721017 10.725838 4.856803 3.506407 28 C 13.018556 11.903398 11.024831 5.057465 2.591649 29 C 12.171319 10.893769 10.114246 4.212882 3.509397 30 C 10.802092 9.572601 8.763564 2.828321 4.830575 31 C 14.422428 13.254438 12.406665 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590616 14.018033 34 H 4.273087 4.208269 3.682798 5.762725 13.110052 35 H 6.717330 5.604425 6.058029 7.738764 14.268349 36 H 6.273224 4.753297 4.178666 2.555611 9.722330 37 H 9.186765 8.875793 7.669463 3.341785 7.708450 38 H 11.140472 10.560475 9.434440 4.075709 5.628158 39 H 13.410424 12.627163 11.584109 5.820760 3.487140 40 H 12.669054 11.238294 10.564785 4.851118 3.491907 41 H 10.206134 8.824249 8.120645 2.463810 5.650243 42 H 4.203646 2.493001 2.050390 4.788150 11.993889 43 H 3.979198 3.228329 2.077160 4.580767 11.845921 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769196 2.560645 1.565626 0.000000 16 C 4.336266 3.964775 3.592621 2.567064 1.398178 17 C 4.834104 4.965834 4.735893 3.838489 2.399875 18 C 5.235232 5.726546 5.119211 4.367539 2.801926 19 C 5.061124 5.558021 4.437912 3.854396 2.415105 20 C 4.524978 4.648133 3.161146 2.586977 1.395405 21 C 5.669666 4.643137 2.498230 1.475729 2.421500 22 C 6.833607 5.524919 3.579624 2.567754 3.604822 23 C 8.826894 7.186660 5.644174 4.730534 5.829262 24 C 9.026531 7.612848 5.691733 4.790217 5.745888 25 C 10.389372 9.037841 7.010299 6.158537 7.019354 26 C 11.498998 10.007389 8.130656 7.293084 8.227600 27 C 12.764269 11.329778 9.365485 8.552039 9.422514 28 C 13.027497 11.768283 9.623056 8.834984 9.575105 29 C 12.065711 10.962965 8.703052 7.930820 8.565215 30 C 10.722713 9.592781 7.362329 6.557845 7.235483 31 C 14.400745 13.176111 10.995091 10.229279 10.928560 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369254 4.163679 34 H 4.479261 3.732656 3.827613 2.795287 2.180165 35 H 6.035848 6.692011 6.195916 5.450901 3.885736 36 H 5.947997 5.250823 2.899897 2.193614 2.666095 37 H 9.653503 7.905121 6.556423 5.676223 6.790751 38 H 11.473018 9.843365 8.175109 7.340160 8.366435 39 H 13.633140 12.115711 10.247164 9.440239 10.354461 40 H 12.455264 11.502726 9.154366 8.424732 8.937771 41 H 10.015821 9.048031 6.724774 5.945217 6.499977 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379281 0.000000 20 C 2.398580 2.733157 2.381835 1.366510 0.000000 21 C 3.538918 4.671889 4.971235 4.254830 2.987008 22 C 4.474723 5.641988 6.060801 5.459851 4.277189 23 C 6.408370 7.592686 8.189998 7.755539 6.643754 24 C 6.517569 7.594735 7.959699 7.358786 6.286147 25 C 7.820595 8.806849 9.050468 8.391021 7.397357 26 C 8.938068 9.958859 10.296425 9.707913 8.707713 27 C 10.162498 11.119414 11.365129 10.734048 9.790840 28 C 10.402683 11.258935 11.333015 10.608566 9.745582 29 C 9.466582 10.260260 10.219292 9.422579 8.599485 30 C 8.142525 8.994671 9.022577 8.242523 7.350126 31 C 11.761761 12.569338 12.581619 11.838773 11.028560 32 H 4.991598 5.228972 5.482445 5.380888 5.081687 33 H 4.291654 5.436351 6.344413 6.226955 5.233996 34 H 1.083596 2.128236 3.397764 3.866325 3.399795 35 H 3.397500 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855713 4.843336 3.890897 2.681398 37 H 7.263550 8.452246 9.128739 8.766450 7.671526 38 H 8.980464 10.069317 10.546066 10.045962 9.003874 39 H 11.042418 12.022522 12.328965 11.741185 10.787894 40 H 9.885428 10.581966 10.399945 9.539195 8.805974 41 H 7.480654 8.266137 8.179959 7.324978 6.469242 42 H 4.063393 5.019996 5.105652 4.178574 2.922635 43 H 4.456359 5.692585 6.161007 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794579 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025741 4.730216 3.019366 2.507698 1.400912 27 C 7.222874 5.986599 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421082 30 C 5.104431 4.161588 3.792769 2.477749 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596850 7.812233 9.863201 10.017687 11.360721 33 H 4.654354 5.288859 6.638588 7.237682 8.683230 34 H 3.870428 4.582644 6.218848 6.559057 7.926911 35 H 6.000513 7.045100 9.117857 8.853722 9.880139 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210313 4.846662 2.714177 2.746279 2.166531 39 H 8.159175 6.876607 5.058825 4.653252 3.404733 40 H 6.950268 6.187130 5.913882 4.624603 3.405423 41 H 4.471483 3.770238 4.065595 2.666618 2.148207 42 H 2.699242 3.903701 6.116550 5.923463 7.116788 43 H 2.778299 3.507886 5.245289 5.415552 6.729250 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502041 13.750757 13.965154 12.959522 11.631007 33 H 9.539216 10.890020 11.444707 10.749476 9.379871 34 H 8.928906 10.209142 10.590517 9.768203 8.424147 35 H 11.120494 12.141349 12.055479 10.926489 9.786674 36 H 6.254569 7.324993 7.311834 6.218242 4.919964 37 H 2.887105 4.220479 5.268554 5.306238 4.316675 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322986 9.471819 9.578282 8.555819 7.269470 43 H 7.741896 8.990970 9.345480 8.531634 7.206634 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863396 4.163150 0.000000 34 H 11.976621 5.207883 3.833231 0.000000 35 H 13.259146 6.136639 7.331229 4.263732 0.000000 36 H 8.628512 6.780579 5.431961 4.510084 5.818982 37 H 6.600410 10.705361 7.251563 6.964311 10.039988 38 H 4.577451 12.506191 9.271470 8.840977 11.399336 39 H 2.671262 14.638911 11.610158 11.020562 13.105594 40 H 2.674189 13.298603 11.376395 10.287842 11.048672 41 H 4.595639 10.878352 8.946773 7.876830 8.932120 42 H 10.900766 4.582655 3.831870 4.532569 6.144570 43 H 10.719462 5.131384 2.764343 4.509976 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611532 2.214943 0.000000 39 H 8.327159 4.663531 2.452277 0.000000 40 H 6.540515 6.331596 4.959713 4.304059 0.000000 41 H 4.107983 4.799470 4.300900 4.958593 2.480097 42 H 2.674048 7.092484 8.497841 10.406807 8.890738 43 H 3.320305 6.076491 7.705906 9.815238 9.060315 41 42 43 41 H 0.000000 42 H 6.525495 0.000000 43 H 6.688716 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169518 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4939871157 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2508. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 927 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2508. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2259 2139. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000864 0.000000089 0.000000186 2 9 -0.000001173 -0.000001328 0.000000614 3 9 -0.000001258 -0.000000014 -0.000000495 4 8 0.000000087 -0.000000035 0.000000050 5 1 0.000000091 -0.000000323 0.000000294 6 7 -0.000000761 0.000000287 -0.000000528 7 7 -0.000001177 0.000000299 -0.000000675 8 7 -0.000000666 0.000000396 -0.000000553 9 7 0.000000386 0.000000192 0.000000019 10 7 0.000001593 0.000000329 0.000000349 11 6 -0.000001210 0.000000286 -0.000000661 12 6 -0.000000450 0.000000376 -0.000000423 13 6 -0.000000463 0.000000432 -0.000000538 14 6 -0.000000294 0.000000037 -0.000000177 15 6 -0.000000825 -0.000000300 -0.000000070 16 6 -0.000000784 -0.000000686 0.000000244 17 6 -0.000001177 -0.000000976 0.000000342 18 6 -0.000001552 -0.000000936 0.000000249 19 6 -0.000001645 -0.000000960 -0.000000103 20 6 -0.000001241 -0.000000246 -0.000000206 21 6 -0.000000157 0.000000093 -0.000000167 22 6 0.000000288 0.000000070 0.000000061 23 6 0.000001166 0.000000125 0.000000362 24 6 0.000000858 0.000000125 0.000000240 25 6 0.000001027 0.000000209 0.000000241 26 6 0.000001528 0.000000248 0.000000421 27 6 0.000001679 0.000000325 0.000000417 28 6 0.000001315 0.000000275 0.000000310 29 6 0.000000806 0.000000183 0.000000177 30 6 0.000000663 0.000000203 0.000000131 31 6 0.000001486 0.000000280 0.000000267 32 1 -0.000001566 0.000000216 -0.000000758 33 1 -0.000000039 0.000000390 -0.000000322 34 1 -0.000000464 -0.000000702 0.000000365 35 1 -0.000001888 -0.000001334 0.000000318 36 1 -0.000000465 0.000000117 -0.000000239 37 1 0.000001565 0.000000135 0.000000486 38 1 0.000001819 0.000000256 0.000000463 39 1 0.000002072 0.000000333 0.000000514 40 1 0.000000542 0.000000185 0.000000051 41 1 0.000000288 0.000000132 -0.000000003 42 1 -0.000000745 0.000000530 -0.000000682 43 1 -0.000000123 0.000000685 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000023 Search for a local minimum. Step number 97 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 97 DE= -2.82D-11 DEPred=-1.91D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00285 0.00403 0.00477 0.00646 Eigenvalues --- 0.01162 0.01514 0.01586 0.01696 0.01804 Eigenvalues --- 0.01836 0.01858 0.01987 0.02059 0.02075 Eigenvalues --- 0.02097 0.02116 0.02139 0.02147 0.02181 Eigenvalues --- 0.02192 0.02199 0.02212 0.02225 0.02351 Eigenvalues --- 0.02405 0.02488 0.02498 0.02513 0.02536 Eigenvalues --- 0.02656 0.03542 0.04367 0.04760 0.05056 Eigenvalues --- 0.05530 0.06329 0.06572 0.07144 0.07333 Eigenvalues --- 0.07789 0.08370 0.09368 0.11990 0.12746 Eigenvalues --- 0.15272 0.15714 0.15843 0.15953 0.15961 Eigenvalues --- 0.15993 0.16006 0.16009 0.16040 0.16165 Eigenvalues --- 0.16255 0.16517 0.18880 0.21018 0.22036 Eigenvalues --- 0.22661 0.22961 0.23027 0.23614 0.23719 Eigenvalues --- 0.23867 0.24296 0.24764 0.24835 0.24957 Eigenvalues --- 0.25059 0.25287 0.25751 0.25897 0.26356 Eigenvalues --- 0.27536 0.29132 0.32257 0.33567 0.34342 Eigenvalues --- 0.34385 0.34815 0.34972 0.35236 0.35333 Eigenvalues --- 0.35370 0.35405 0.35452 0.35580 0.35755 Eigenvalues --- 0.35834 0.35984 0.36267 0.36980 0.40284 Eigenvalues --- 0.40736 0.41037 0.41376 0.42044 0.42500 Eigenvalues --- 0.43379 0.44427 0.44837 0.45623 0.45940 Eigenvalues --- 0.46459 0.46670 0.46816 0.47520 0.49024 Eigenvalues --- 0.49480 0.51331 0.51724 0.52404 0.52543 Eigenvalues --- 0.53751 0.54373 0.55353 0.56230 0.57076 Eigenvalues --- 0.60131 0.66984 1.27016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.82416302D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.17304680D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95860 0.00000 0.00000 0.00000 0.00000 2.95860 R22 2.78872 0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 -0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 -0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 -0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10009 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 -0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 -0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D9 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D10 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D11 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10613 0.00000 0.00000 0.00000 0.00000 -3.10613 D14 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D15 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13328 D16 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D17 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D18 3.10391 0.00000 0.00000 -0.00000 -0.00000 3.10391 D19 -0.03817 -0.00000 0.00000 -0.00000 -0.00000 -0.03817 D20 1.78261 -0.00000 0.00000 -0.00000 -0.00000 1.78261 D21 -0.33255 0.00000 0.00000 -0.00000 -0.00000 -0.33255 D22 -2.41130 -0.00000 0.00000 -0.00000 -0.00000 -2.41130 D23 -1.31030 -0.00000 0.00000 -0.00000 -0.00000 -1.31030 D24 2.85773 0.00000 0.00000 -0.00000 -0.00000 2.85773 D25 0.77898 -0.00000 0.00000 -0.00000 -0.00000 0.77898 D26 0.00948 -0.00000 0.00000 -0.00000 -0.00000 0.00948 D27 -3.08130 -0.00000 0.00000 -0.00000 -0.00000 -3.08130 D28 -0.00991 0.00000 0.00000 0.00000 0.00000 -0.00991 D29 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 0.00000 0.00000 0.00000 0.00000 1.14578 D31 -0.96697 0.00000 0.00000 0.00000 0.00000 -0.96697 D32 -3.01076 0.00000 0.00000 0.00000 0.00000 -3.01076 D33 -3.04746 0.00000 0.00000 0.00000 0.00000 -3.04746 D34 1.12297 0.00000 0.00000 0.00000 0.00000 1.12297 D35 -0.92082 0.00000 0.00000 0.00000 0.00000 -0.92082 D36 -0.95883 -0.00000 0.00000 0.00000 0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 0.00000 0.00000 -3.07158 D38 1.16781 -0.00000 0.00000 0.00000 0.00000 1.16781 D39 -0.04702 -0.00000 0.00000 0.00000 0.00000 -0.04701 D40 -3.12787 -0.00000 0.00000 0.00000 0.00000 -3.12787 D41 1.99656 0.00000 0.00000 0.00000 0.00000 1.99656 D42 -1.08430 0.00000 0.00000 0.00000 0.00000 -1.08430 D43 -2.17980 0.00000 0.00000 0.00000 0.00000 -2.17980 D44 1.02252 0.00000 0.00000 0.00000 0.00000 1.02253 D45 0.09483 -0.00000 0.00000 -0.00000 -0.00000 0.09483 D46 -3.03372 0.00000 0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96087 -0.00000 0.00000 -0.00000 -0.00000 -1.96088 D48 1.19377 -0.00000 0.00000 -0.00000 -0.00000 1.19377 D49 2.22411 -0.00000 0.00000 -0.00000 -0.00000 2.22411 D50 -0.90444 -0.00000 0.00000 -0.00000 -0.00000 -0.90444 D51 -3.10619 -0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 -0.00000 0.00000 -0.00000 -0.00000 -0.03186 D53 -0.02331 -0.00000 0.00000 0.00000 0.00000 -0.02331 D54 3.05102 -0.00000 0.00000 -0.00000 -0.00000 3.05102 D55 0.06023 0.00000 0.00000 0.00000 0.00000 0.06023 D56 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 0.00000 0.00000 0.00000 0.00000 -3.02156 D58 0.07757 -0.00000 0.00000 0.00000 0.00000 0.07757 D59 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 0.00000 0.00000 0.00000 0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 -0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 -0.00000 0.00000 0.00000 0.00000 0.09826 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 -0.00000 0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08472 D72 -3.11445 0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 0.00000 -0.00000 -0.00000 0.00586 D76 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 0.00000 0.00000 -0.00000 -0.00000 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 -3.08218 -0.00000 0.00000 -0.00002 -0.00002 -3.08220 D80 0.05959 -0.00000 0.00000 -0.00002 -0.00002 0.05957 D81 0.07058 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-0.00000 -0.00000 0.00127 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.727436D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196445 5.350186 7.723160 2 9 0 -0.349436 7.412039 1.489271 3 9 0 2.971405 10.154754 4.811135 4 8 0 2.745314 5.923761 5.047993 5 1 0 1.798625 5.737168 4.995728 6 7 0 5.143335 6.097610 1.608028 7 7 0 4.904025 8.155718 2.515012 8 7 0 4.750549 7.200106 3.456646 9 7 0 1.891740 7.720058 8.748353 10 7 0 -0.117103 9.163171 15.934885 11 6 0 5.137807 7.444172 1.428357 12 6 0 4.891390 5.983094 2.897808 13 6 0 4.430258 7.545451 4.817261 14 6 0 2.935064 7.315246 5.140264 15 6 0 2.024677 8.095438 4.133446 16 6 0 1.202129 7.392418 3.247965 17 6 0 0.435216 8.101048 2.335397 18 6 0 0.406698 9.497951 2.326270 19 6 0 1.253123 10.175418 3.178923 20 6 0 2.059723 9.487341 4.041068 21 6 0 2.584429 7.837524 6.475201 22 6 0 2.216605 7.116234 7.597411 23 6 0 1.753634 5.498227 9.345097 24 6 0 1.639254 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062233 6.429263 12.132876 27 6 0 0.706619 6.900058 13.386417 28 6 0 0.548777 8.276651 13.592381 29 6 0 0.751088 9.173226 12.534590 30 6 0 1.105995 8.692033 11.285529 31 6 0 0.181529 8.766093 14.884556 32 1 0 5.317187 7.915506 0.471505 33 1 0 4.802888 5.067300 3.464002 34 1 0 1.185818 6.309772 3.205635 35 1 0 -0.324358 9.998858 1.692552 36 1 0 2.602154 8.914917 6.603878 37 1 0 1.589015 4.616059 9.948804 38 1 0 1.185077 5.360342 11.995472 39 1 0 0.551895 6.208745 14.207474 40 1 0 0.628593 10.238489 12.697441 41 1 0 1.264196 9.377134 10.460265 42 1 0 4.686270 8.593308 4.959628 43 1 0 5.020470 6.926670 5.497962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042310 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829175 5.649102 5.606923 4.196914 4.774255 7 N 6.505905 5.404078 3.606016 4.007201 4.652617 8 N 5.305544 5.470406 3.705394 2.860492 3.636320 9 N 2.600030 7.603422 4.753431 4.200944 4.245317 10 N 9.344720 14.553221 11.587059 11.713737 11.622077 11 C 7.256785 5.487676 4.846003 4.597548 5.175920 12 C 5.563032 5.611784 4.974928 3.038497 3.745257 13 C 4.272394 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522384 3.618717 2.365658 2.464121 2.521125 16 C 5.018640 2.345366 3.633778 2.788992 2.479988 17 C 6.300568 1.344003 4.096247 4.175561 3.811060 18 C 7.038009 2.371358 3.630932 5.064755 4.817361 19 C 6.694984 3.613777 2.370029 4.878180 4.826637 20 C 5.540085 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800699 2.878961 2.392759 2.686601 22 C 1.770633 6.631851 4.191141 2.863748 2.974102 23 C 1.687803 8.354615 6.612338 4.430531 4.356160 24 C 2.559170 8.494011 6.076748 4.895023 4.861295 25 C 3.990339 9.714176 7.079217 6.353917 6.296956 26 C 4.679363 10.781697 8.433986 7.299579 7.208339 27 C 6.057570 11.954893 9.447632 8.639371 8.540986 28 C 6.762156 12.167153 9.300896 9.130576 9.050609 29 C 6.313046 11.238862 8.095984 8.401493 8.350944 30 C 5.004747 9.986158 6.894714 7.018372 6.983735 31 C 8.186202 13.474014 10.544458 10.555084 10.467965 32 H 8.300988 5.779269 5.417501 5.614787 6.131398 33 H 5.001399 5.995315 5.572368 2.734258 3.438096 34 H 4.727600 2.553019 4.533193 2.444446 1.976826 35 H 8.020775 2.594916 4.540035 6.106414 5.794829 36 H 3.758284 6.093418 2.210762 3.374654 3.651013 37 H 2.421034 9.118048 7.680090 5.202409 5.082694 38 H 4.390401 10.814086 8.819980 7.142775 7.036679 39 H 6.744479 12.806756 10.474550 9.422759 9.307683 40 H 7.148226 11.600364 8.227369 9.033905 8.997069 41 H 4.957533 9.324384 5.952472 6.588792 6.587574 42 H 4.934995 6.228734 2.323990 3.301758 4.061692 43 H 3.925803 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936729 6.036995 0.000000 10 N 15.566911 14.363833 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800281 14.323522 13 C 3.592200 2.428422 1.439835 4.682739 12.120110 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482753 3.303575 2.947890 4.632057 12.041646 16 C 4.460832 3.850180 3.559750 5.553124 12.877651 17 C 5.168095 4.472751 4.548736 6.587308 13.652078 18 C 5.874855 4.697144 5.042508 6.827109 13.622807 19 C 5.850638 4.224813 4.600174 6.120064 12.869217 20 C 5.188316 3.491722 3.579601 5.030909 12.095724 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743593 5.842391 4.855290 1.339705 8.896608 23 C 8.468268 7.977298 6.822884 2.304714 7.768962 24 C 8.874417 8.025368 7.009408 1.339942 6.856458 25 C 10.296608 9.332822 8.372384 2.436479 5.385724 26 C 11.293264 10.499682 9.459115 3.716077 4.829116 27 C 12.611852 11.721021 10.725845 4.856804 3.506407 28 C 13.018559 11.903399 11.024834 5.057465 2.591648 29 C 12.171318 10.893766 10.114245 4.212882 3.509397 30 C 10.802091 9.572598 8.763563 2.828320 4.830575 31 C 14.422431 13.254439 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590620 14.018038 34 H 4.273090 4.208271 3.682800 5.762721 13.110046 35 H 6.717331 5.604426 6.058030 7.738757 14.268336 36 H 6.273224 4.753296 4.178666 2.555611 9.722329 37 H 9.186769 8.875795 7.669466 3.341785 7.708452 38 H 11.140483 10.560484 9.434451 4.075710 5.628158 39 H 13.410432 12.627169 11.584118 5.820760 3.487140 40 H 12.669051 11.238288 10.564781 4.851117 3.491907 41 H 10.206130 8.824242 8.120639 2.463809 5.650243 42 H 4.203646 2.493001 2.050390 4.788152 11.993890 43 H 3.979198 3.228329 2.077160 4.580771 11.845926 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175312 3.769196 2.560646 1.565626 0.000000 16 C 4.336268 3.964777 3.592622 2.567064 1.398178 17 C 4.834105 4.965836 4.735894 3.838490 2.399875 18 C 5.235232 5.726547 5.119212 4.367540 2.801926 19 C 5.061122 5.558020 4.437912 3.854396 2.415104 20 C 4.524976 4.648132 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498230 1.475729 2.421499 22 C 6.833608 5.524921 3.579626 2.567754 3.604820 23 C 8.826897 7.186664 5.644177 4.730535 5.829260 24 C 9.026533 7.612852 5.691736 4.790217 5.745885 25 C 10.389374 9.037845 7.010303 6.158537 7.019351 26 C 11.499004 10.007397 8.130664 7.293085 8.227595 27 C 12.764274 11.329786 9.365492 8.552040 9.422509 28 C 13.027498 11.768287 9.623059 8.834984 9.575101 29 C 12.065709 10.962965 8.703051 7.930819 8.565213 30 C 10.722710 9.592780 7.362327 6.557844 7.235482 31 C 14.400746 13.176115 10.995094 10.229279 10.928556 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369255 4.163679 34 H 4.479264 3.732659 3.827615 2.795287 2.180165 35 H 6.035849 6.692013 6.195917 5.450901 3.885735 36 H 5.947996 5.250823 2.899896 2.193614 2.666095 37 H 9.653506 7.905126 6.556426 5.676224 6.790749 38 H 11.473027 9.843377 8.175121 7.340162 8.366429 39 H 13.633147 12.115720 10.247174 9.440240 10.354455 40 H 12.455259 11.502723 9.154362 8.424731 8.937770 41 H 10.015816 9.048027 6.724767 5.945216 6.499978 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671888 4.971233 4.254829 2.987007 22 C 4.474720 5.641985 6.060798 5.459848 4.277187 23 C 6.408365 7.592681 8.189992 7.755536 6.643752 24 C 6.517564 7.594728 7.959692 7.358781 6.286145 25 C 7.820589 8.806842 9.050460 8.391015 7.397354 26 C 8.938059 9.958846 10.296412 9.707904 8.707708 27 C 10.162488 11.119401 11.365116 10.734039 9.790835 28 C 10.402677 11.258926 11.333006 10.608559 9.745578 29 C 9.466579 10.260257 10.219288 9.422576 8.599482 30 C 8.142523 8.994669 9.022575 8.242521 7.350124 31 C 11.761755 12.569329 12.581609 11.838765 11.028556 32 H 4.991599 5.228974 5.482444 5.380886 5.081685 33 H 4.291656 5.436353 6.344414 6.226955 5.233996 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855712 4.843335 3.890896 2.681398 37 H 7.263546 8.452240 9.128734 8.766447 7.671525 38 H 8.980452 10.069301 10.546050 10.045951 9.003869 39 H 11.042406 12.022505 12.328949 11.741174 10.787888 40 H 9.885427 10.581966 10.399944 9.539193 8.805972 41 H 7.480657 8.266140 8.179962 7.324979 6.469242 42 H 4.063395 5.019997 5.105654 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730217 3.019367 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470041 5.545691 4.968257 3.756249 2.421082 30 C 5.104430 4.161588 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863204 10.017688 11.360722 33 H 4.654355 5.288862 6.638594 7.237687 8.683235 34 H 3.870426 4.582641 6.218843 6.559052 7.926906 35 H 6.000511 7.045096 9.117850 8.853714 9.880129 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941249 38 H 6.210315 4.846664 2.714177 2.746280 2.166531 39 H 8.159176 6.876607 5.058826 4.653252 3.404733 40 H 6.950266 6.187129 5.913883 4.624603 3.405423 41 H 4.471481 3.770237 4.065595 2.666618 2.148207 42 H 2.699242 3.903703 6.116553 5.923466 7.116791 43 H 2.778300 3.507889 5.245295 5.415557 6.729256 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502045 13.750761 13.965155 12.959519 11.631004 33 H 9.539226 10.890029 11.444713 10.749477 9.379871 34 H 8.928896 10.209132 10.590511 9.768201 8.424145 35 H 11.120478 12.141332 12.055467 10.926483 9.786670 36 H 6.254570 7.324994 7.311833 6.218240 4.919962 37 H 2.887105 4.220480 5.268555 5.306239 4.316677 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322994 9.471826 9.578285 8.555817 7.269466 43 H 7.741909 8.990981 9.345486 8.531634 7.206633 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863401 4.163150 0.000000 34 H 11.976615 5.207885 3.833234 0.000000 35 H 13.259133 6.136640 7.331231 4.263732 0.000000 36 H 8.628511 6.780578 5.431961 4.510083 5.818980 37 H 6.600412 10.705364 7.251569 6.964306 10.039981 38 H 4.577451 12.506199 9.271483 8.840964 11.399316 39 H 2.671262 14.638917 11.610169 11.020550 13.105573 40 H 2.674189 13.298597 11.376393 10.287842 11.048671 41 H 4.595639 10.878346 8.946770 7.876833 8.932124 42 H 10.900768 4.582655 3.831870 4.532571 6.144571 43 H 10.719468 5.131384 2.764343 4.509976 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611535 2.214943 0.000000 39 H 8.327160 4.663532 2.452276 0.000000 40 H 6.540512 6.331598 4.959713 4.304058 0.000000 41 H 4.107979 4.799472 4.300900 4.958593 2.480097 42 H 2.674047 7.092487 8.497854 10.406817 8.890732 43 H 3.320306 6.076496 7.705924 9.815253 9.060311 41 42 43 41 H 0.000000 42 H 6.525486 0.000000 43 H 6.688708 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940438355 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000015 -0.000009 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1190 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2715 2484. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 4 cycles NFock= 4 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 0.000000852 0.000000081 0.000000202 2 9 -0.000001203 -0.000001362 0.000000574 3 9 -0.000001254 -0.000000007 -0.000000474 4 8 0.000000019 -0.000000061 0.000000054 5 1 0.000000167 -0.000000307 0.000000290 6 7 -0.000000786 0.000000262 -0.000000494 7 7 -0.000001166 0.000000346 -0.000000706 8 7 -0.000000675 0.000000369 -0.000000570 9 7 0.000000374 0.000000078 0.000000073 10 7 0.000001585 0.000000337 0.000000368 11 6 -0.000001202 0.000000297 -0.000000635 12 6 -0.000000428 0.000000332 -0.000000454 13 6 -0.000000457 0.000000462 -0.000000484 14 6 -0.000000358 0.000000003 -0.000000144 15 6 -0.000000808 -0.000000289 -0.000000053 16 6 -0.000000752 -0.000000689 0.000000266 17 6 -0.000001188 -0.000001067 0.000000348 18 6 -0.000001634 -0.000001018 0.000000167 19 6 -0.000001550 -0.000000651 -0.000000015 20 6 -0.000001214 -0.000000383 -0.000000194 21 6 -0.000000173 0.000000076 -0.000000079 22 6 0.000000312 0.000000142 0.000000014 23 6 0.000001165 0.000000168 0.000000368 24 6 0.000000861 0.000000216 0.000000186 25 6 0.000001029 0.000000179 0.000000245 26 6 0.000001550 0.000000264 0.000000330 27 6 0.000001692 0.000000231 0.000000400 28 6 0.000001321 0.000000280 0.000000284 29 6 0.000000821 0.000000241 0.000000100 30 6 0.000000675 0.000000145 0.000000111 31 6 0.000001468 0.000000307 0.000000346 32 1 -0.000001566 0.000000217 -0.000000754 33 1 -0.000000038 0.000000415 -0.000000329 34 1 -0.000000466 -0.000000696 0.000000366 35 1 -0.000001920 -0.000001309 0.000000279 36 1 -0.000000460 0.000000076 -0.000000250 37 1 0.000001578 0.000000167 0.000000459 38 1 0.000001825 0.000000288 0.000000476 39 1 0.000002076 0.000000331 0.000000533 40 1 0.000000530 0.000000189 0.000000059 41 1 0.000000272 0.000000124 0.000000015 42 1 -0.000000743 0.000000524 -0.000000692 43 1 -0.000000131 0.000000695 -0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000017 Search for a local minimum. Step number 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 98 Trust test= 0.00D+00 RLast= 3.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00271 0.00398 0.00467 0.00646 Eigenvalues --- 0.01155 0.01513 0.01585 0.01698 0.01804 Eigenvalues --- 0.01837 0.01859 0.01986 0.02058 0.02075 Eigenvalues --- 0.02101 0.02117 0.02139 0.02147 0.02181 Eigenvalues --- 0.02192 0.02198 0.02212 0.02225 0.02342 Eigenvalues --- 0.02408 0.02488 0.02498 0.02512 0.02536 Eigenvalues --- 0.02654 0.03541 0.04362 0.04766 0.05055 Eigenvalues --- 0.05529 0.06324 0.06571 0.07146 0.07348 Eigenvalues --- 0.07793 0.08375 0.09372 0.12080 0.12757 Eigenvalues --- 0.15313 0.15714 0.15852 0.15952 0.15958 Eigenvalues --- 0.15994 0.16006 0.16009 0.16043 0.16163 Eigenvalues --- 0.16252 0.16513 0.18939 0.21017 0.22038 Eigenvalues --- 0.22659 0.22977 0.23038 0.23627 0.23732 Eigenvalues --- 0.23863 0.24306 0.24772 0.24831 0.24950 Eigenvalues --- 0.25066 0.25307 0.25753 0.25900 0.26385 Eigenvalues --- 0.27541 0.29125 0.32264 0.33556 0.34334 Eigenvalues --- 0.34396 0.34815 0.34972 0.35236 0.35333 Eigenvalues --- 0.35370 0.35401 0.35451 0.35583 0.35761 Eigenvalues --- 0.35836 0.35986 0.36242 0.36951 0.40293 Eigenvalues --- 0.40839 0.40949 0.41416 0.42007 0.42500 Eigenvalues --- 0.43395 0.44445 0.44829 0.45625 0.45948 Eigenvalues --- 0.46465 0.46670 0.46812 0.47554 0.49076 Eigenvalues --- 0.49481 0.51233 0.51734 0.52385 0.52453 Eigenvalues --- 0.53739 0.54421 0.55337 0.56270 0.57142 Eigenvalues --- 0.60157 0.66971 1.27024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.88135193D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.34465224D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53168 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 -0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95860 0.00000 0.00000 -0.00000 -0.00000 2.95860 R22 2.78872 -0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 -0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 -0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 -0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 -0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 -0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 -0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94745 0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 -0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00000 -0.00000 3.13407 D5 -2.86982 -0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 -0.00000 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0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 -0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 -0.00000 -0.00000 -3.07158 D38 1.16781 -0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04702 D40 -3.12787 0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08430 0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 -0.00000 0.00000 -0.00000 -0.00000 -2.17981 D44 1.02253 -0.00000 0.00000 -0.00000 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0.00000 0.00004 0.00004 0.07060 D82 -3.07085 0.00000 0.00000 0.00004 0.00004 -3.07081 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00000 0.00000 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00257 D86 -3.13375 0.00000 0.00000 0.00000 0.00000 -3.13375 D87 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14042 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.555549D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196430 5.350188 7.723157 2 9 0 -0.349423 7.412057 1.489250 3 9 0 2.971407 10.154756 4.811139 4 8 0 2.745296 5.923763 5.047991 5 1 0 1.798607 5.737175 4.995724 6 7 0 5.143333 6.097598 1.608038 7 7 0 4.904031 8.155707 2.515019 8 7 0 4.750546 7.200097 3.456653 9 7 0 1.891734 7.720059 8.748353 10 7 0 -0.117091 9.163164 15.934893 11 6 0 5.137814 7.444159 1.428365 12 6 0 4.891382 5.983084 2.897816 13 6 0 4.430250 7.545445 4.817267 14 6 0 2.935054 7.315247 5.140263 15 6 0 2.024676 8.095444 4.133441 16 6 0 1.202130 7.392428 3.247953 17 6 0 0.435227 8.101063 2.335382 18 6 0 0.406715 9.497966 2.326255 19 6 0 1.253137 10.175428 3.178914 20 6 0 2.059729 9.487347 4.041065 21 6 0 2.584418 7.837526 6.475200 22 6 0 2.216594 7.116236 7.597409 23 6 0 1.753625 5.498229 9.345096 24 6 0 1.639250 6.840777 9.727413 25 6 0 1.264652 7.316666 11.067938 26 6 0 1.062278 6.429265 12.132888 27 6 0 0.706667 6.900058 13.386430 28 6 0 0.548783 8.276647 13.592386 29 6 0 0.751050 9.173221 12.534584 30 6 0 1.105954 8.692029 11.285523 31 6 0 0.181538 8.766087 14.884562 32 1 0 5.317201 7.915491 0.471514 33 1 0 4.802872 5.067291 3.464010 34 1 0 1.185816 6.309782 3.205623 35 1 0 -0.324334 9.998876 1.692531 36 1 0 2.602146 8.914919 6.603878 37 1 0 1.589002 4.616061 9.948803 38 1 0 1.185159 5.360347 11.995490 39 1 0 0.551979 6.208746 14.207495 40 1 0 0.628523 10.238481 12.697430 41 1 0 1.264122 9.377129 10.460250 42 1 0 4.686267 8.593301 4.959634 43 1 0 5.020457 6.926661 5.497970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042320 0.000000 3 F 5.671359 5.439233 0.000000 4 O 2.790476 4.945397 4.243645 0.000000 5 H 2.783327 4.440116 4.574336 0.966317 0.000000 6 N 6.829169 5.649096 5.606928 4.196913 4.774256 7 N 6.505901 5.404073 3.606022 4.007201 4.652619 8 N 5.305538 5.470401 3.705398 2.860491 3.636321 9 N 2.600030 7.603436 4.753430 4.200944 4.245318 10 N 9.344719 14.553246 11.587061 11.713736 11.622079 11 C 7.256780 5.487669 4.846009 4.597547 5.175921 12 C 5.563024 5.611779 4.974932 3.038496 3.745257 13 C 4.272389 5.825699 2.989442 2.349926 3.198005 14 C 3.328418 4.911930 2.858750 1.407391 1.950055 15 C 4.522388 3.618717 2.365658 2.464121 2.521125 16 C 5.018648 2.345366 3.633778 2.788992 2.479990 17 C 6.300577 1.344003 4.096247 4.175561 3.811062 18 C 7.038018 2.371358 3.630932 5.064754 4.817362 19 C 6.694989 3.613777 2.370029 4.878180 4.826637 20 C 5.540088 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800702 2.878960 2.392759 2.686601 22 C 1.770634 6.631860 4.191140 2.863748 2.974103 23 C 1.687803 8.354632 6.612337 4.430530 4.356162 24 C 2.559170 8.494029 6.076747 4.895022 4.861297 25 C 3.990339 9.714196 7.079217 6.353916 6.296958 26 C 4.679362 10.781735 8.433983 7.299578 7.208347 27 C 6.057569 11.954931 9.447631 8.639370 8.540993 28 C 6.762155 12.167177 9.300897 9.130575 9.050611 29 C 6.313045 11.238868 8.095987 8.401492 8.350940 30 C 5.004746 9.986161 6.894718 7.018371 6.983731 31 C 8.186201 13.474039 10.544460 10.555084 10.467967 32 H 8.300983 5.779262 5.417508 5.614786 6.131399 33 H 5.001390 5.995311 5.572371 2.734256 3.438096 34 H 4.727608 2.553019 4.533193 2.444445 1.976829 35 H 8.020785 2.594916 4.540035 6.106414 5.794830 36 H 3.758283 6.093421 2.210761 3.374653 3.651012 37 H 2.421034 9.118066 7.680089 5.202408 5.082697 38 H 4.390399 10.814136 8.819974 7.142773 7.036692 39 H 6.744478 12.806805 10.474547 9.422758 9.307694 40 H 7.148225 11.600360 8.227375 9.033904 8.997062 41 H 4.957533 9.324371 5.952478 6.588791 6.587563 42 H 4.934990 6.228730 2.323992 3.301758 4.061692 43 H 3.925794 6.718710 3.884705 2.526785 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011828 6.936727 6.036991 0.000000 10 N 15.566906 14.363832 13.537134 7.600282 0.000000 11 C 1.358507 1.319762 2.079301 8.012202 15.524444 12 C 1.319137 2.206125 1.346571 6.800277 14.323515 13 C 3.592200 2.428422 1.439835 4.682734 12.120105 14 C 4.340021 3.387500 2.478672 3.777659 11.369011 15 C 4.482753 3.303575 2.947890 4.632063 12.041656 16 C 4.460828 3.850176 3.559747 5.553134 12.877666 17 C 5.168091 4.472747 4.548733 6.587320 13.652100 18 C 5.874852 4.697142 5.042506 6.827121 13.622830 19 C 5.850639 4.224814 4.600174 6.120073 12.869235 20 C 5.188317 3.491724 3.579602 5.030914 12.095734 21 C 5.767553 4.600530 3.769622 2.379251 9.926795 22 C 6.743590 5.842390 4.855287 1.339705 8.896608 23 C 8.468261 7.977293 6.822877 2.304714 7.768961 24 C 8.874411 8.025364 7.009402 1.339942 6.856458 25 C 10.296602 9.332819 8.372378 2.436479 5.385724 26 C 11.293250 10.499670 9.459099 3.716076 4.829116 27 C 12.611838 11.721011 10.725831 4.856803 3.506407 28 C 13.018554 11.903397 11.024829 5.057465 2.591649 29 C 12.171320 10.893773 10.114249 4.212883 3.509397 30 C 10.802093 9.572605 8.763567 2.828321 4.830575 31 C 14.422425 13.254437 12.406662 6.455386 1.161914 32 H 2.150966 2.098648 3.121529 8.959804 16.437893 33 H 2.149903 3.232512 2.133461 6.590614 14.018029 34 H 4.273084 4.208266 3.682795 5.762730 13.110060 35 H 6.717328 5.604423 6.058027 7.738772 14.268365 36 H 6.273225 4.753298 4.178667 2.555611 9.722331 37 H 9.186761 8.875790 7.669459 3.341785 7.708448 38 H 11.140460 10.560464 9.434427 4.075707 5.628158 39 H 13.410414 12.627154 11.584099 5.820759 3.487140 40 H 12.669058 11.238301 10.564791 4.851119 3.491907 41 H 10.206139 8.824257 8.120653 2.463812 5.650243 42 H 4.203646 2.493001 2.050390 4.788148 11.993886 43 H 3.979198 3.228329 2.077160 4.580762 11.845915 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175312 3.769196 2.560645 1.565626 0.000000 16 C 4.336264 3.964773 3.592619 2.567064 1.398178 17 C 4.834101 4.965832 4.735892 3.838489 2.399874 18 C 5.235230 5.726545 5.119210 4.367539 2.801926 19 C 5.061123 5.558021 4.437911 3.854396 2.415104 20 C 4.524978 4.648133 3.161146 2.586977 1.395405 21 C 5.669666 4.643136 2.498230 1.475729 2.421501 22 C 6.833606 5.524917 3.579622 2.567754 3.604825 23 C 8.826891 7.186656 5.644170 4.730534 5.829266 24 C 9.026529 7.612844 5.691729 4.790217 5.745892 25 C 10.389370 9.037838 7.010296 6.158537 7.019358 26 C 11.498992 10.007381 8.130646 7.293083 8.227607 27 C 12.764263 11.329770 9.365477 8.552038 9.422521 28 C 13.027495 11.768280 9.623053 8.834984 9.575110 29 C 12.065714 10.962966 8.703055 7.930821 8.565217 30 C 10.722715 9.592782 7.362332 6.557846 7.235485 31 C 14.400743 13.176108 10.995088 10.229279 10.928565 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369255 4.163679 34 H 4.479258 3.732653 3.827612 2.795286 2.180165 35 H 6.035845 6.692010 6.195915 5.450901 3.885736 36 H 5.947998 5.250824 2.899897 2.193614 2.666096 37 H 9.653500 7.905117 6.556420 5.676223 6.790755 38 H 11.473007 9.843351 8.175094 7.340157 8.366443 39 H 13.633132 12.115700 10.247153 9.440237 10.354469 40 H 12.455270 11.502730 9.154373 8.424734 8.937771 41 H 10.015828 9.048037 6.724783 5.945220 6.499975 42 H 3.740893 3.332626 1.088033 2.175499 2.830993 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538919 4.671891 4.971237 4.254831 2.987009 22 C 4.474727 5.641993 6.060806 5.459854 4.277191 23 C 6.408376 7.592695 8.190006 7.755545 6.643757 24 C 6.517576 7.594743 7.959707 7.358792 6.286151 25 C 7.820602 8.806859 9.050478 8.391028 7.397361 26 C 8.938082 9.958877 10.296443 9.707925 8.707719 27 C 10.162510 11.119431 11.365147 10.734060 9.790847 28 C 10.402691 11.258946 11.333027 10.608575 9.745587 29 C 9.466584 10.260263 10.219296 9.422583 8.599488 30 C 8.142526 8.994673 9.022580 8.242526 7.350128 31 C 11.761769 12.569350 12.581631 11.838782 11.028565 32 H 4.991595 5.228969 5.482442 5.380887 5.081688 33 H 4.291653 5.436350 6.344412 6.226954 5.233997 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142868 1.089472 2.174608 3.385414 36 H 3.942112 4.855714 4.843338 3.890898 2.681399 37 H 7.263557 8.452255 9.128747 8.766456 7.671530 38 H 8.980481 10.069340 10.546088 10.045976 9.003882 39 H 11.042434 12.022544 12.328987 11.741200 10.787902 40 H 9.885426 10.581964 10.399944 9.539196 8.805975 41 H 7.480649 8.266130 8.179953 7.324975 6.469241 42 H 4.063392 5.019994 5.105651 4.178573 2.922635 43 H 4.456358 5.692585 6.161006 5.488643 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794579 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025740 4.730215 3.019366 2.507697 1.400912 27 C 7.222873 5.986599 4.403819 3.776457 2.420808 28 C 7.415589 6.329920 5.216390 4.264839 2.794077 29 C 6.470043 5.545692 4.968255 3.756248 2.421081 30 C 5.104433 4.161589 3.792769 2.477749 1.401482 31 C 8.795080 7.743775 6.620879 5.694552 4.223811 32 H 6.596850 7.812232 9.863199 10.017685 11.360720 33 H 4.654353 5.288856 6.638583 7.237678 8.683226 34 H 3.870429 4.582647 6.218855 6.559063 7.926918 35 H 6.000516 7.045106 9.117866 8.853732 9.880151 36 H 1.085194 2.090697 4.461842 3.871137 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941247 38 H 6.210310 4.846661 2.714177 2.746279 2.166531 39 H 8.159174 6.876606 5.058825 4.653252 3.404733 40 H 6.950270 6.187131 5.913881 4.624603 3.405423 41 H 4.471486 3.770239 4.065594 2.666618 2.148207 42 H 2.699242 3.903699 6.116546 5.923460 7.116785 43 H 2.778298 3.507882 5.245283 5.415545 6.729244 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715933 2.449944 1.429735 2.452040 3.716600 32 H 12.502035 13.750752 13.965154 12.959525 11.631010 33 H 9.539206 10.890011 11.444703 10.749476 9.379871 34 H 8.928919 10.209154 10.590524 9.768205 8.424147 35 H 11.120515 12.141371 12.055494 10.926494 9.786677 36 H 6.254568 7.324992 7.311835 6.218244 4.919966 37 H 2.887105 4.220478 5.268552 5.306236 4.316673 38 H 1.084695 2.129408 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409747 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322976 9.471809 9.578280 8.555823 7.269474 43 H 7.741881 8.990956 9.345474 8.531636 7.206638 31 32 33 34 35 31 C 0.000000 32 H 15.324311 0.000000 33 H 12.863391 4.163150 0.000000 34 H 11.976629 5.207879 3.833229 0.000000 35 H 13.259161 6.136636 7.331229 4.263732 0.000000 36 H 8.628513 6.780580 5.431961 4.510084 5.818984 37 H 6.600409 10.705359 7.251558 6.964318 10.039998 38 H 4.577451 12.506181 9.271455 8.840995 11.399363 39 H 2.671262 14.638904 11.610145 11.020578 13.105622 40 H 2.674189 13.298609 11.376398 10.287839 11.048671 41 H 4.595639 10.878359 8.946778 7.876825 8.932114 42 H 10.900763 4.582655 3.831870 4.532568 6.144569 43 H 10.719456 5.131384 2.764343 4.509974 7.244767 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611529 2.214945 0.000000 39 H 8.327157 4.663531 2.452277 0.000000 40 H 6.540518 6.331593 4.959713 4.304059 0.000000 41 H 4.107987 4.799468 4.300900 4.958593 2.480097 42 H 2.674049 7.092481 8.497825 10.406795 8.890747 43 H 3.320306 6.076485 7.705883 9.815219 9.060323 41 42 43 41 H 0.000000 42 H 6.525508 0.000000 43 H 6.688728 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169520 0.0584899 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4938846465 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000035 0.000020 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1983. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2985 857. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1983. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2352 1836. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000845 0.000000095 0.000000268 2 9 -0.000001170 -0.000001339 0.000000613 3 9 -0.000001196 0.000000027 -0.000000441 4 8 0.000000055 -0.000000041 0.000000057 5 1 0.000000108 -0.000000339 0.000000291 6 7 -0.000000761 0.000000295 -0.000000556 7 7 -0.000001185 0.000000280 -0.000000663 8 7 -0.000000679 0.000000403 -0.000000532 9 7 0.000000388 0.000000163 -0.000000022 10 7 0.000001596 0.000000322 0.000000329 11 6 -0.000001196 0.000000268 -0.000000682 12 6 -0.000000445 0.000000404 -0.000000439 13 6 -0.000000479 0.000000411 -0.000000536 14 6 -0.000000239 0.000000106 -0.000000173 15 6 -0.000000768 -0.000000419 0.000000035 16 6 -0.000000794 -0.000000699 0.000000212 17 6 -0.000001196 -0.000000998 0.000000304 18 6 -0.000001588 -0.000000969 0.000000238 19 6 -0.000001656 -0.000000762 -0.000000126 20 6 -0.000001274 -0.000000293 -0.000000245 21 6 -0.000000181 0.000000077 -0.000000165 22 6 0.000000269 0.000000070 0.000000105 23 6 0.000001191 0.000000132 0.000000287 24 6 0.000000881 0.000000106 0.000000221 25 6 0.000001017 0.000000217 0.000000233 26 6 0.000001522 0.000000225 0.000000420 27 6 0.000001659 0.000000302 0.000000435 28 6 0.000001323 0.000000243 0.000000290 29 6 0.000000823 0.000000213 0.000000162 30 6 0.000000675 0.000000205 0.000000122 31 6 0.000001474 0.000000302 0.000000326 32 1 -0.000001569 0.000000214 -0.000000752 33 1 -0.000000039 0.000000390 -0.000000311 34 1 -0.000000470 -0.000000700 0.000000373 35 1 -0.000001889 -0.000001340 0.000000322 36 1 -0.000000461 0.000000112 -0.000000251 37 1 0.000001569 0.000000165 0.000000457 38 1 0.000001806 0.000000274 0.000000477 39 1 0.000002067 0.000000340 0.000000506 40 1 0.000000548 0.000000189 0.000000056 41 1 0.000000294 0.000000131 0.000000008 42 1 -0.000000739 0.000000524 -0.000000683 43 1 -0.000000133 0.000000696 -0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 RMS 0.000000723 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 0.000000022 Search for a local minimum. Step number 99 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 99 DE= 1.82D-11 DEPred=-2.56D-12 R=-7.12D+00 Trust test=-7.12D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00275 0.00399 0.00476 0.00646 Eigenvalues --- 0.01163 0.01515 0.01586 0.01696 0.01805 Eigenvalues --- 0.01826 0.01850 0.01983 0.02057 0.02075 Eigenvalues --- 0.02094 0.02117 0.02139 0.02147 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02225 0.02358 Eigenvalues --- 0.02407 0.02487 0.02500 0.02513 0.02537 Eigenvalues --- 0.02647 0.03545 0.04370 0.04760 0.05057 Eigenvalues --- 0.05531 0.06329 0.06567 0.07139 0.07336 Eigenvalues --- 0.07798 0.08372 0.09354 0.12040 0.12751 Eigenvalues --- 0.15289 0.15710 0.15838 0.15954 0.15957 Eigenvalues --- 0.15993 0.16006 0.16009 0.16045 0.16162 Eigenvalues --- 0.16246 0.16491 0.18873 0.21016 0.22036 Eigenvalues --- 0.22660 0.22963 0.23026 0.23597 0.23699 Eigenvalues --- 0.23867 0.24285 0.24758 0.24834 0.24951 Eigenvalues --- 0.25056 0.25291 0.25752 0.25900 0.26372 Eigenvalues --- 0.27508 0.29133 0.32215 0.33564 0.34320 Eigenvalues --- 0.34380 0.34814 0.34974 0.35235 0.35333 Eigenvalues --- 0.35369 0.35404 0.35451 0.35581 0.35751 Eigenvalues --- 0.35834 0.35982 0.36225 0.36961 0.40288 Eigenvalues --- 0.40769 0.41066 0.41383 0.42054 0.42501 Eigenvalues --- 0.43377 0.44445 0.44825 0.45624 0.45872 Eigenvalues --- 0.46476 0.46672 0.46808 0.47538 0.49025 Eigenvalues --- 0.49512 0.51278 0.51712 0.52392 0.52455 Eigenvalues --- 0.53715 0.54397 0.55361 0.56198 0.57083 Eigenvalues --- 0.60119 0.66966 1.27022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-8.97791493D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.36689579D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 0.00000 0.00000 3.18949 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53168 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95860 -0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 -0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 -0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 -0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 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2.04289 A45 2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 -0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94745 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13407 -0.00000 0.00000 0.00001 0.00001 3.13408 D5 -2.86982 0.00000 0.00000 0.00001 0.00001 -2.86982 D6 -0.77012 0.00000 0.00000 0.00001 0.00001 -0.77011 D7 1.29464 -0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 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-3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 -0.00000 0.00000 0.00000 0.00000 0.09826 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 0.00000 0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00001 0.00001 0.08473 D72 -3.11446 0.00000 0.00000 0.00001 0.00001 -3.11445 D73 -3.06971 -0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01429 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12783 0.00000 0.00000 -0.00001 -0.00001 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00001 -0.00001 0.00313 D79 -3.08216 -0.00000 0.00000 -0.00008 -0.00008 -3.08224 D80 0.05961 -0.00000 0.00000 -0.00008 -0.00008 0.05953 D81 0.07060 -0.00000 0.00000 -0.00009 -0.00009 0.07052 D82 -3.07081 -0.00000 0.00000 -0.00008 -0.00008 -3.07090 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 0.00000 -0.00001 -0.00001 0.00801 D85 0.00257 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00001 -0.00001 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13915 D88 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 0.00000 0.00000 0.00001 0.00001 3.13548 D94 -0.00435 0.00000 0.00000 0.00001 0.00001 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.212750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196462 5.350185 7.723164 2 9 0 -0.349447 7.412015 1.489288 3 9 0 2.971397 10.154753 4.811131 4 8 0 2.745331 5.923759 5.047997 5 1 0 1.798643 5.737160 4.995732 6 7 0 5.143335 6.097626 1.608019 7 7 0 4.904019 8.155731 2.515006 8 7 0 4.750552 7.200118 3.456640 9 7 0 1.891746 7.720056 8.748354 10 7 0 -0.117114 9.163178 15.934879 11 6 0 5.137800 7.444188 1.428349 12 6 0 4.891396 5.983107 2.897800 13 6 0 4.430264 7.545460 4.817257 14 6 0 2.935073 7.315245 5.140265 15 6 0 2.024677 8.095431 4.133450 16 6 0 1.202127 7.392405 3.247974 17 6 0 0.435207 8.101030 2.335409 18 6 0 0.406681 9.497933 2.326280 19 6 0 1.253107 10.175405 3.178927 20 6 0 2.059715 9.487334 4.041070 21 6 0 2.584438 7.837523 6.475202 22 6 0 2.216615 7.116232 7.597413 23 6 0 1.753646 5.498226 9.345100 24 6 0 1.639260 6.840774 9.727414 25 6 0 1.264653 7.316666 11.067936 26 6 0 1.062180 6.429261 12.132863 27 6 0 0.706564 6.900057 13.386402 28 6 0 0.548772 8.276655 13.592377 29 6 0 0.751136 9.173232 12.534598 30 6 0 1.106044 8.692036 11.285539 31 6 0 0.181521 8.766098 14.884551 32 1 0 5.317175 7.915524 0.471498 33 1 0 4.802900 5.067312 3.463993 34 1 0 1.185822 6.309759 3.205646 35 1 0 -0.324380 9.998835 1.692565 36 1 0 2.602160 8.914916 6.603879 37 1 0 1.589032 4.616058 9.948807 38 1 0 1.184982 5.360336 11.995451 39 1 0 0.551797 6.208742 14.207450 40 1 0 0.628679 10.238498 12.697458 41 1 0 1.264286 9.377140 10.460284 42 1 0 4.686270 8.593318 4.959624 43 1 0 5.020483 6.926682 5.497954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042300 0.000000 3 F 5.671361 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783324 4.440110 4.574337 0.966317 0.000000 6 N 6.829182 5.649103 5.606917 4.196916 4.774254 7 N 6.505910 5.404083 3.606010 4.007203 4.652618 8 N 5.305549 5.470408 3.705389 2.860493 3.636319 9 N 2.600030 7.603411 4.753432 4.200944 4.245317 10 N 9.344721 14.553200 11.587057 11.713737 11.622076 11 C 7.256791 5.487680 4.845996 4.597550 5.175919 12 C 5.563039 5.611784 4.974924 3.038497 3.745255 13 C 4.272400 5.825703 2.989438 2.349926 3.198004 14 C 3.328419 4.911931 2.858751 1.407391 1.950055 15 C 4.522381 3.618717 2.365658 2.464122 2.521124 16 C 5.018634 2.345366 3.633778 2.788993 2.479985 17 C 6.300561 1.344003 4.096247 4.175561 3.811058 18 C 7.038003 2.371358 3.630932 5.064755 4.817359 19 C 6.694980 3.613777 2.370029 4.878181 4.826636 20 C 5.540082 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800696 2.878962 2.392759 2.686602 22 C 1.770633 6.631843 4.191142 2.863748 2.974102 23 C 1.687803 8.354601 6.612339 4.430532 4.356158 24 C 2.559170 8.493997 6.076749 4.895023 4.861294 25 C 3.990340 9.714159 7.079217 6.353917 6.296955 26 C 4.679364 10.781660 8.433989 7.299580 7.208330 27 C 6.057571 11.954856 9.447634 8.639371 8.540978 28 C 6.762157 12.167134 9.300895 9.130576 9.050609 29 C 6.313046 11.238862 8.095979 8.401493 8.350950 30 C 5.004748 9.986162 6.894710 7.018372 6.983742 31 C 8.186203 13.473994 10.544456 10.555085 10.467965 32 H 8.300992 5.779275 5.417494 5.614789 6.131398 33 H 5.001408 5.995313 5.572364 2.734257 3.438093 34 H 4.727593 2.553018 4.533193 2.444447 1.976823 35 H 8.020768 2.594916 4.540035 6.106414 5.794827 36 H 3.758284 6.093417 2.210764 3.374654 3.651015 37 H 2.421034 9.118034 7.680091 5.202408 5.082692 38 H 4.390402 10.814033 8.819986 7.142776 7.036664 39 H 6.744480 12.806707 10.474553 9.422759 9.307672 40 H 7.148227 11.600379 8.227362 9.033905 8.997079 41 H 4.957534 9.324409 5.952464 6.588792 6.587588 42 H 4.934999 6.228736 2.323988 3.301757 4.061691 43 H 3.925811 6.718712 3.884704 2.526783 3.470942 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011834 6.936730 6.036998 0.000000 10 N 15.566915 14.363833 13.537142 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524447 12 C 1.319137 2.206125 1.346571 6.800285 14.323528 13 C 3.592200 2.428422 1.439835 4.682743 12.120115 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482751 3.303575 2.947890 4.632052 12.041639 16 C 4.460832 3.850183 3.559752 5.553117 12.877639 17 C 5.168094 4.472754 4.548737 6.587299 13.652062 18 C 5.874851 4.697145 5.042507 6.827100 13.622790 19 C 5.850633 4.224811 4.600172 6.120058 12.869204 20 C 5.188311 3.491719 3.579598 5.030905 12.095716 21 C 5.767553 4.600529 3.769623 2.379251 9.926793 22 C 6.743596 5.842393 4.855293 1.339705 8.896607 23 C 8.468276 7.977303 6.822891 2.304714 7.768964 24 C 8.874423 8.025371 7.009413 1.339942 6.856459 25 C 10.296614 9.332825 8.372389 2.436479 5.385724 26 C 11.293279 10.499695 9.459131 3.716078 4.829116 27 C 12.611865 11.721032 10.725859 4.856804 3.506407 28 C 13.018564 11.903401 11.024838 5.057464 2.591648 29 C 12.171314 10.893758 10.114239 4.212880 3.509397 30 C 10.802086 9.572590 8.763556 2.828318 4.830575 31 C 14.422435 13.254440 12.406671 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437892 33 H 2.149903 3.232512 2.133461 6.590625 14.018048 34 H 4.273093 4.208276 3.682803 5.762714 13.110035 35 H 6.717328 5.604427 6.058029 7.738747 14.268314 36 H 6.273222 4.753293 4.178664 2.555611 9.722327 37 H 9.186777 8.875800 7.669473 3.341785 7.708456 38 H 11.140507 10.560507 9.434478 4.075713 5.628157 39 H 13.410452 12.627186 11.584139 5.820761 3.487140 40 H 12.669040 11.238272 10.564767 4.851114 3.491908 41 H 10.206117 8.824224 8.120622 2.463806 5.650243 42 H 4.203646 2.493000 2.050390 4.788155 11.993893 43 H 3.979199 3.228329 2.077160 4.580779 11.845936 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517520 0.000000 14 C 4.318212 3.260436 1.546909 0.000000 15 C 4.175312 3.769194 2.560646 1.565627 0.000000 16 C 4.336270 3.964776 3.592623 2.567064 1.398178 17 C 4.834107 4.965834 4.735895 3.838490 2.399874 18 C 5.235230 5.726544 5.119212 4.367540 2.801926 19 C 5.061117 5.558016 4.437912 3.854396 2.415104 20 C 4.524971 4.648128 3.161146 2.586977 1.395405 21 C 5.669665 4.643138 2.498231 1.475729 2.421498 22 C 6.833610 5.524924 3.579629 2.567754 3.604817 23 C 8.826902 7.186673 5.644184 4.730535 5.829256 24 C 9.026537 7.612858 5.691742 4.790218 5.745880 25 C 10.389377 9.037852 7.010309 6.158537 7.019345 26 C 11.499017 10.007415 8.130682 7.293088 8.227584 27 C 12.764285 11.329802 9.365508 8.552041 9.422497 28 C 13.027500 11.768294 9.623064 8.834984 9.575094 29 C 12.065703 10.962962 8.703044 7.930817 8.565211 30 C 10.722703 9.592776 7.362319 6.557842 7.235482 31 C 14.400747 13.176121 10.995098 10.229278 10.928549 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848052 3.369254 4.163677 34 H 4.479269 3.732661 3.827617 2.795288 2.180166 35 H 6.035847 6.692009 6.195917 5.450902 3.885735 36 H 5.947993 5.250822 2.899895 2.193614 2.666095 37 H 9.653511 7.905134 6.556432 5.676224 6.790744 38 H 11.473049 9.843404 8.175151 7.340167 8.366414 39 H 13.633164 12.115742 10.247197 9.440243 10.354440 40 H 12.455246 11.502713 9.154347 8.424726 8.937772 41 H 10.015800 9.048014 6.724747 5.945211 6.499984 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538914 4.671886 4.971232 4.254828 2.987007 22 C 4.474715 5.641978 6.060792 5.459844 4.277185 23 C 6.408356 7.592669 8.189982 7.755529 6.643748 24 C 6.517555 7.594716 7.959681 7.358774 6.286140 25 C 7.820578 8.806828 9.050447 8.391006 7.397348 26 C 8.938036 9.958816 10.296383 9.707885 8.707698 27 C 10.162466 11.119371 11.365087 10.734019 9.790825 28 C 10.402665 11.258910 11.332990 10.608548 9.745571 29 C 9.466579 10.260257 10.219287 9.422574 8.599480 30 C 8.142525 8.994672 9.022577 8.242522 7.350123 31 C 11.761742 12.569313 12.581592 11.838753 11.028548 32 H 4.991602 5.228976 5.482443 5.380881 5.081681 33 H 4.291653 5.436349 6.344410 6.226950 5.233993 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843335 3.890896 2.681398 37 H 7.263537 8.452229 9.128723 8.766440 7.671521 38 H 8.980420 10.069258 10.546010 10.045926 9.003857 39 H 11.042377 12.022466 12.328910 11.741148 10.787875 40 H 9.885435 10.581977 10.399954 9.539199 8.805972 41 H 7.480671 8.266160 8.179981 7.324992 6.469246 42 H 4.063396 5.019999 5.105655 4.178575 2.922635 43 H 4.456360 5.692587 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470987 0.000000 26 C 6.025745 4.730218 3.019367 2.507699 1.400912 27 C 7.222876 5.986601 4.403821 3.776458 2.420808 28 C 7.415588 6.329920 5.216393 4.264840 2.794078 29 C 6.470038 5.545690 4.968259 3.756249 2.421082 30 C 5.104427 4.161586 3.792772 2.477750 1.401482 31 C 8.795078 7.743775 6.620883 5.694553 4.223811 32 H 6.596848 7.812234 9.863209 10.017691 11.360725 33 H 4.654356 5.288866 6.638604 7.237695 8.683245 34 H 3.870425 4.582635 6.218834 6.559042 7.926895 35 H 6.000509 7.045089 9.117838 8.853701 9.880113 36 H 1.085194 2.090698 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210320 4.846667 2.714176 2.746281 2.166532 39 H 8.159179 6.876609 5.058826 4.653253 3.404733 40 H 6.950261 6.187127 5.913885 4.624604 3.405423 41 H 4.471475 3.770234 4.065597 2.666618 2.148207 42 H 2.699242 3.903705 6.116558 5.923471 7.116796 43 H 2.778302 3.507895 5.245306 5.415568 6.729267 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502056 13.750770 13.965155 12.959511 11.630997 33 H 9.539246 10.890048 11.444722 10.749477 9.379870 34 H 8.928873 10.209110 10.590500 9.768202 8.424148 35 H 11.120443 12.141297 12.055448 10.926483 9.786674 36 H 6.254573 7.324996 7.311832 6.218235 4.919957 37 H 2.887106 4.220481 5.268559 5.306244 4.316681 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323013 9.471842 9.578288 8.555806 7.269454 43 H 7.741938 8.991008 9.345497 8.531627 7.206625 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863410 4.163150 0.000000 34 H 11.976604 5.207891 3.833233 0.000000 35 H 13.259113 6.136639 7.331227 4.263732 0.000000 36 H 8.628509 6.780575 5.431961 4.510082 5.818980 37 H 6.600416 10.705369 7.251579 6.964296 10.039969 38 H 4.577450 12.506219 9.271514 8.840931 11.399268 39 H 2.671262 14.638931 11.610194 11.020520 13.105527 40 H 2.674189 13.298583 11.376386 10.287851 11.048684 41 H 4.595639 10.878331 8.946759 7.876849 8.932147 42 H 10.900771 4.582654 3.831871 4.532573 6.144572 43 H 10.719478 5.131384 2.764344 4.509978 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611541 2.214939 0.000000 39 H 8.327163 4.663532 2.452276 0.000000 40 H 6.540504 6.331603 4.959713 4.304058 0.000000 41 H 4.107970 4.799476 4.300900 4.958592 2.480097 42 H 2.674045 7.092492 8.497886 10.406842 8.890711 43 H 3.320306 6.076507 7.705970 9.815289 9.060293 41 42 43 41 H 0.000000 42 H 6.525459 0.000000 43 H 6.688682 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169514 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4942261326 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000077 -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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2796 1239. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1776 1275. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000805 0.000000116 0.000000284 2 9 -0.000001179 -0.000001353 0.000000575 3 9 -0.000001232 -0.000000004 -0.000000446 4 8 0.000000090 -0.000000076 0.000000002 5 1 0.000000112 -0.000000305 0.000000298 6 7 -0.000000814 0.000000278 -0.000000558 7 7 -0.000001179 0.000000300 -0.000000704 8 7 -0.000000667 0.000000350 -0.000000573 9 7 0.000000397 0.000000136 0.000000031 10 7 0.000001591 0.000000334 0.000000357 11 6 -0.000001171 0.000000317 -0.000000643 12 6 -0.000000397 0.000000389 -0.000000393 13 6 -0.000000512 0.000000422 -0.000000488 14 6 -0.000000381 0.000000159 -0.000000142 15 6 -0.000000713 -0.000000461 0.000000050 16 6 -0.000000800 -0.000000643 0.000000199 17 6 -0.000001193 -0.000000990 0.000000347 18 6 -0.000001602 -0.000001063 0.000000186 19 6 -0.000001626 -0.000000691 -0.000000058 20 6 -0.000001221 -0.000000323 -0.000000236 21 6 -0.000000167 0.000000006 -0.000000165 22 6 0.000000336 0.000000121 0.000000073 23 6 0.000001191 0.000000152 0.000000278 24 6 0.000000808 0.000000142 0.000000254 25 6 0.000001041 0.000000219 0.000000236 26 6 0.000001552 0.000000241 0.000000343 27 6 0.000001674 0.000000395 0.000000458 28 6 0.000001326 0.000000241 0.000000285 29 6 0.000000785 0.000000191 0.000000222 30 6 0.000000680 0.000000127 0.000000088 31 6 0.000001483 0.000000278 0.000000263 32 1 -0.000001564 0.000000214 -0.000000767 33 1 -0.000000045 0.000000392 -0.000000301 34 1 -0.000000475 -0.000000701 0.000000395 35 1 -0.000001918 -0.000001327 0.000000302 36 1 -0.000000474 0.000000117 -0.000000248 37 1 0.000001580 0.000000164 0.000000477 38 1 0.000001838 0.000000266 0.000000445 39 1 0.000002077 0.000000337 0.000000512 40 1 0.000000535 0.000000176 0.000000049 41 1 0.000000277 0.000000132 -0.000000012 42 1 -0.000000718 0.000000542 -0.000000699 43 1 -0.000000128 0.000000685 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000019 Search for a local minimum. Step number 100 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 100 DE= -5.59D-11 DEPred=-1.21D-11 R= 4.61D+00 Trust test= 4.61D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00281 0.00400 0.00471 0.00641 Eigenvalues --- 0.01156 0.01512 0.01585 0.01696 0.01803 Eigenvalues --- 0.01840 0.01854 0.01988 0.02060 0.02075 Eigenvalues --- 0.02098 0.02117 0.02139 0.02147 0.02181 Eigenvalues --- 0.02192 0.02199 0.02212 0.02226 0.02350 Eigenvalues --- 0.02407 0.02488 0.02499 0.02511 0.02537 Eigenvalues --- 0.02659 0.03547 0.04364 0.04756 0.05055 Eigenvalues --- 0.05530 0.06320 0.06570 0.07142 0.07331 Eigenvalues --- 0.07792 0.08370 0.09364 0.11995 0.12749 Eigenvalues --- 0.15290 0.15713 0.15835 0.15956 0.15959 Eigenvalues --- 0.15994 0.16006 0.16009 0.16042 0.16163 Eigenvalues --- 0.16255 0.16502 0.18907 0.21005 0.22037 Eigenvalues --- 0.22663 0.22964 0.23032 0.23617 0.23740 Eigenvalues --- 0.23871 0.24295 0.24765 0.24816 0.24958 Eigenvalues --- 0.25066 0.25281 0.25746 0.25897 0.26361 Eigenvalues --- 0.27505 0.29129 0.32258 0.33568 0.34332 Eigenvalues --- 0.34409 0.34815 0.34973 0.35236 0.35334 Eigenvalues --- 0.35370 0.35406 0.35452 0.35580 0.35759 Eigenvalues --- 0.35834 0.35986 0.36267 0.36976 0.40304 Eigenvalues --- 0.40726 0.41000 0.41379 0.42040 0.42500 Eigenvalues --- 0.43365 0.44410 0.44819 0.45622 0.45922 Eigenvalues --- 0.46479 0.46668 0.46812 0.47480 0.49057 Eigenvalues --- 0.49521 0.51329 0.51718 0.52382 0.52421 Eigenvalues --- 0.53710 0.54370 0.55359 0.56202 0.57078 Eigenvalues --- 0.60134 0.66959 1.27014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-4.79736187D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.61014007D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18949 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 -0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 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2.04289 A45 2.01050 -0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 -0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94745 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00000 -0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77011 0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 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0.05957 D81 0.07052 0.00000 0.00000 0.00005 0.00005 0.07057 D82 -3.07090 0.00000 0.00000 0.00005 0.00005 -3.07085 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00000 0.00000 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00256 D86 -3.13376 0.00000 0.00000 0.00001 0.00001 -3.13375 D87 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.326912D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196443 5.350187 7.723159 2 9 0 -0.349436 7.412039 1.489268 3 9 0 2.971403 10.154755 4.811135 4 8 0 2.745312 5.923762 5.047993 5 1 0 1.798623 5.737169 4.995727 6 7 0 5.143335 6.097608 1.608031 7 7 0 4.904027 8.155716 2.515012 8 7 0 4.750549 7.200105 3.456647 9 7 0 1.891739 7.720058 8.748353 10 7 0 -0.117101 9.163169 15.934887 11 6 0 5.137810 7.444169 1.428358 12 6 0 4.891389 5.983093 2.897811 13 6 0 4.430256 7.545452 4.817262 14 6 0 2.935062 7.315247 5.140264 15 6 0 2.024676 8.095439 4.133445 16 6 0 1.202128 7.392419 3.247963 17 6 0 0.435217 8.101049 2.335395 18 6 0 0.406699 9.497952 2.326267 19 6 0 1.253124 10.175419 3.178920 20 6 0 2.059723 9.487342 4.041067 21 6 0 2.584427 7.837525 6.475201 22 6 0 2.216603 7.116235 7.597410 23 6 0 1.753633 5.498228 9.345097 24 6 0 1.639254 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062237 6.429263 12.132877 27 6 0 0.706624 6.900057 13.386418 28 6 0 0.548778 8.276650 13.592382 29 6 0 0.751086 9.173226 12.534590 30 6 0 1.105992 8.692032 11.285529 31 6 0 0.181531 8.766091 14.884557 32 1 0 5.317192 7.915502 0.471506 33 1 0 4.802885 5.067300 3.464005 34 1 0 1.185817 6.309773 3.205634 35 1 0 -0.324356 9.998859 1.692548 36 1 0 2.602153 8.914918 6.603878 37 1 0 1.589014 4.616060 9.948804 38 1 0 1.185084 5.360342 11.995473 39 1 0 0.551902 6.208744 14.207475 40 1 0 0.628589 10.238488 12.697442 41 1 0 1.264190 9.377134 10.460264 42 1 0 4.686268 8.593309 4.959628 43 1 0 5.020469 6.926672 5.497964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042310 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790476 4.945398 4.243645 0.000000 5 H 2.783326 4.440113 4.574337 0.966317 0.000000 6 N 6.829173 5.649103 5.606925 4.196913 4.774253 7 N 6.505905 5.404079 3.606018 4.007201 4.652617 8 N 5.305542 5.470406 3.705395 2.860491 3.636319 9 N 2.600030 7.603424 4.753431 4.200944 4.245318 10 N 9.344720 14.553224 11.587060 11.713736 11.622078 11 C 7.256784 5.487677 4.846006 4.597547 5.175919 12 C 5.563029 5.611784 4.974930 3.038495 3.745254 13 C 4.272394 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522384 3.618717 2.365658 2.464122 2.521125 16 C 5.018640 2.345366 3.633778 2.788992 2.479987 17 C 6.300569 1.344003 4.096247 4.175561 3.811060 18 C 7.038010 2.371358 3.630932 5.064755 4.817361 19 C 6.694985 3.613777 2.370029 4.878181 4.826637 20 C 5.540085 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800699 2.878961 2.392759 2.686602 22 C 1.770634 6.631852 4.191141 2.863748 2.974103 23 C 1.687803 8.354616 6.612338 4.430531 4.356161 24 C 2.559170 8.494013 6.076748 4.895023 4.861296 25 C 3.990339 9.714179 7.079217 6.353916 6.296957 26 C 4.679363 10.781701 8.433986 7.299579 7.208340 27 C 6.057570 11.954897 9.447632 8.639371 8.540987 28 C 6.762156 12.167156 9.300897 9.130576 9.050611 29 C 6.313046 11.238864 8.095985 8.401493 8.350945 30 C 5.004747 9.986159 6.894715 7.018372 6.983736 31 C 8.186201 13.474017 10.544459 10.555084 10.467967 32 H 8.300987 5.779271 5.417505 5.614786 6.131397 33 H 5.001396 5.995315 5.572368 2.734255 3.438093 34 H 4.727600 2.553019 4.533193 2.444446 1.976826 35 H 8.020776 2.594916 4.540035 6.106414 5.794829 36 H 3.758284 6.093419 2.210762 3.374654 3.651014 37 H 2.421034 9.118050 7.680090 5.202408 5.082695 38 H 4.390400 10.814090 8.819980 7.142774 7.036680 39 H 6.744478 12.806761 10.474550 9.422758 9.307685 40 H 7.148226 11.600366 8.227370 9.033905 8.997070 41 H 4.957534 9.324385 5.952473 6.588792 6.587574 42 H 4.934995 6.228733 2.323989 3.301758 4.061691 43 H 3.925802 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011830 6.936729 6.036994 0.000000 10 N 15.566909 14.363834 13.537138 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800279 14.323520 13 C 3.592200 2.428422 1.439835 4.682738 12.120109 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482753 3.303576 2.947891 4.632058 12.041648 16 C 4.460832 3.850181 3.559751 5.553125 12.877653 17 C 5.168096 4.472752 4.548736 6.587310 13.652082 18 C 5.874856 4.697146 5.042509 6.827111 13.622811 19 C 5.850640 4.224815 4.600175 6.120066 12.869221 20 C 5.188317 3.491724 3.579601 5.030910 12.095726 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743592 5.842391 4.855289 1.339705 8.896608 23 C 8.468266 7.977298 6.822883 2.304714 7.768962 24 C 8.874415 8.025368 7.009406 1.339942 6.856458 25 C 10.296606 9.332822 8.372382 2.436479 5.385724 26 C 11.293261 10.499681 9.459112 3.716077 4.829116 27 C 12.611849 11.721021 10.725843 4.856804 3.506407 28 C 13.018557 11.903400 11.024833 5.057465 2.591648 29 C 12.171318 10.893768 10.114245 4.212882 3.509397 30 C 10.802090 9.572600 8.763563 2.828320 4.830575 31 C 14.422429 13.254439 12.406666 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437894 33 H 2.149903 3.232512 2.133460 6.590617 14.018035 34 H 4.273090 4.208271 3.682800 5.762722 13.110047 35 H 6.717332 5.604427 6.058030 7.738760 14.268341 36 H 6.273224 4.753297 4.178666 2.555611 9.722329 37 H 9.186766 8.875795 7.669465 3.341785 7.708451 38 H 11.140478 10.560482 9.434448 4.075709 5.628158 39 H 13.410429 12.627168 11.584115 5.820760 3.487140 40 H 12.669051 11.238290 10.564781 4.851117 3.491907 41 H 10.206130 8.824245 8.120640 2.463809 5.650243 42 H 4.203646 2.493000 2.050390 4.788152 11.993890 43 H 3.979198 3.228329 2.077160 4.580769 11.845924 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260436 1.546910 0.000000 15 C 4.175314 3.769196 2.560646 1.565626 0.000000 16 C 4.336269 3.964776 3.592621 2.567064 1.398178 17 C 4.834107 4.965836 4.735894 3.838490 2.399875 18 C 5.235234 5.726548 5.119212 4.367540 2.801926 19 C 5.061124 5.558021 4.437912 3.854396 2.415104 20 C 4.524978 4.648132 3.161146 2.586977 1.395405 21 C 5.669666 4.643136 2.498230 1.475729 2.421500 22 C 6.833608 5.524919 3.579625 2.567754 3.604821 23 C 8.826896 7.186662 5.644177 4.730534 5.829261 24 C 9.026532 7.612849 5.691735 4.790217 5.745886 25 C 10.389373 9.037843 7.010302 6.158537 7.019352 26 C 11.499002 10.007394 8.130662 7.293085 8.227597 27 C 12.764272 11.329782 9.365490 8.552039 9.422511 28 C 13.027498 11.768285 9.623058 8.834984 9.575103 29 C 12.065710 10.962964 8.703051 7.930820 8.565214 30 C 10.722711 9.592779 7.362327 6.557845 7.235483 31 C 14.400745 13.176113 10.995093 10.229279 10.928558 32 H 1.081618 3.130889 4.450751 5.275617 4.927761 33 H 3.147307 1.080318 2.848051 3.369254 4.163679 34 H 4.479264 3.732658 3.827615 2.795287 2.180165 35 H 6.035850 6.692013 6.195916 5.450901 3.885735 36 H 5.947997 5.250823 2.899896 2.193614 2.666095 37 H 9.653504 7.905123 6.556426 5.676224 6.790749 38 H 11.473024 9.843372 8.175118 7.340161 8.366430 39 H 13.633145 12.115716 10.247171 9.440240 10.354456 40 H 12.455261 11.502722 9.154362 8.424731 8.937771 41 H 10.015818 9.048027 6.724768 5.945216 6.499979 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538917 4.671888 4.971234 4.254830 2.987008 22 C 4.474721 5.641986 6.060799 5.459849 4.277188 23 C 6.408366 7.592682 8.189994 7.755537 6.643753 24 C 6.517565 7.594730 7.959695 7.358783 6.286146 25 C 7.820590 8.806844 9.050463 8.391018 7.397355 26 C 8.938061 9.958849 10.296416 9.707907 8.707710 27 C 10.162490 11.119404 11.365120 10.734042 9.790837 28 C 10.402679 11.258929 11.333010 10.608563 9.745580 29 C 9.466581 10.260259 10.219291 9.422579 8.599484 30 C 8.142525 8.994671 9.022577 8.242523 7.350126 31 C 11.761757 12.569332 12.581613 11.838769 11.028558 32 H 4.991600 5.228976 5.482447 5.380889 5.081688 33 H 4.291655 5.436352 6.344414 6.226954 5.233996 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843336 3.890897 2.681399 37 H 7.263547 8.452242 9.128735 8.766448 7.671526 38 H 8.980454 10.069304 10.546054 10.045954 9.003871 39 H 11.042408 12.022509 12.328953 11.741177 10.787890 40 H 9.885429 10.581968 10.399947 9.539196 8.805974 41 H 7.480657 8.266141 8.179963 7.324981 6.469243 42 H 4.063394 5.019996 5.105652 4.178573 2.922634 43 H 4.456360 5.692586 6.161007 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730217 3.019366 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470041 5.545691 4.968257 3.756249 2.421082 30 C 5.104431 4.161588 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620880 5.694553 4.223811 32 H 6.596850 7.812233 9.863203 10.017688 11.360722 33 H 4.654353 5.288859 6.638590 7.237683 8.683232 34 H 3.870427 4.582641 6.218844 6.559052 7.926907 35 H 6.000512 7.045098 9.117852 8.853717 9.880133 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210314 4.846663 2.714176 2.746280 2.166531 39 H 8.159176 6.876607 5.058825 4.653252 3.404733 40 H 6.950267 6.187129 5.913882 4.624603 3.405423 41 H 4.471482 3.770237 4.065595 2.666618 2.148207 42 H 2.699242 3.903703 6.116553 5.923466 7.116791 43 H 2.778299 3.507887 5.245293 5.415555 6.729253 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502044 13.750760 13.965155 12.959521 11.631006 33 H 9.539221 10.890024 11.444709 10.749475 9.379869 34 H 8.928898 10.209134 10.590512 9.768202 8.424146 35 H 11.120483 12.141338 12.055472 10.926487 9.786674 36 H 6.254570 7.324994 7.311834 6.218240 4.919962 37 H 2.887105 4.220479 5.268555 5.306239 4.316676 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322993 9.471825 9.578285 8.555818 7.269467 43 H 7.741905 8.990977 9.345483 8.531632 7.206632 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863397 4.163150 0.000000 34 H 11.976616 5.207886 3.833233 0.000000 35 H 13.259139 6.136642 7.331230 4.263732 0.000000 36 H 8.628511 6.780579 5.431960 4.510083 5.818982 37 H 6.600411 10.705363 7.251565 6.964307 10.039984 38 H 4.577451 12.506197 9.271477 8.840966 11.399321 39 H 2.671262 14.638915 11.610163 11.020552 13.105579 40 H 2.674189 13.298600 11.376392 10.287843 11.048675 41 H 4.595639 10.878349 8.946769 7.876833 8.932126 42 H 10.900768 4.582654 3.831871 4.532570 6.144570 43 H 10.719465 5.131384 2.764344 4.509977 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611534 2.214942 0.000000 39 H 8.327160 4.663531 2.452276 0.000000 40 H 6.540513 6.331597 4.959713 4.304058 0.000000 41 H 4.107980 4.799472 4.300900 4.958593 2.480097 42 H 2.674048 7.092487 8.497852 10.406816 8.890733 43 H 3.320304 6.076495 7.705919 9.815248 9.060310 41 42 43 41 H 0.000000 42 H 6.525488 0.000000 43 H 6.688708 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4939864844 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000046 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 895. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2022 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 895. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2821 1266. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000868 0.000000132 0.000000247 2 9 -0.000001196 -0.000001355 0.000000574 3 9 -0.000001263 -0.000000027 -0.000000505 4 8 0.000000101 0.000000008 0.000000045 5 1 0.000000078 -0.000000317 0.000000297 6 7 -0.000000742 0.000000309 -0.000000533 7 7 -0.000001161 0.000000313 -0.000000701 8 7 -0.000000668 0.000000379 -0.000000556 9 7 0.000000390 0.000000101 0.000000035 10 7 0.000001600 0.000000330 0.000000341 11 6 -0.000001232 0.000000273 -0.000000677 12 6 -0.000000448 0.000000375 -0.000000412 13 6 -0.000000481 0.000000425 -0.000000481 14 6 -0.000000339 0.000000003 -0.000000148 15 6 -0.000000757 -0.000000373 0.000000019 16 6 -0.000000777 -0.000000678 0.000000230 17 6 -0.000001182 -0.000001013 0.000000351 18 6 -0.000001596 -0.000001061 0.000000172 19 6 -0.000001626 -0.000000657 -0.000000082 20 6 -0.000001184 -0.000000330 -0.000000128 21 6 -0.000000181 0.000000092 -0.000000177 22 6 0.000000273 0.000000083 0.000000047 23 6 0.000001175 0.000000157 0.000000298 24 6 0.000000870 0.000000157 0.000000270 25 6 0.000001023 0.000000213 0.000000215 26 6 0.000001529 0.000000266 0.000000367 27 6 0.000001670 0.000000317 0.000000405 28 6 0.000001330 0.000000259 0.000000284 29 6 0.000000820 0.000000192 0.000000174 30 6 0.000000683 0.000000139 0.000000104 31 6 0.000001456 0.000000301 0.000000335 32 1 -0.000001564 0.000000215 -0.000000766 33 1 -0.000000043 0.000000399 -0.000000324 34 1 -0.000000476 -0.000000709 0.000000361 35 1 -0.000001924 -0.000001310 0.000000302 36 1 -0.000000461 0.000000093 -0.000000241 37 1 0.000001568 0.000000163 0.000000456 38 1 0.000001812 0.000000275 0.000000475 39 1 0.000002069 0.000000331 0.000000526 40 1 0.000000542 0.000000191 0.000000059 41 1 0.000000289 0.000000131 0.000000005 42 1 -0.000000736 0.000000532 -0.000000690 43 1 -0.000000111 0.000000675 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000723 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 101 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 101 DE= 1.36D-11 DEPred=-4.33D-12 R=-3.15D+00 Trust test=-3.15D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 Eigenvalues --- 0.00073 0.00278 0.00399 0.00472 0.00646 Eigenvalues --- 0.01162 0.01517 0.01585 0.01696 0.01806 Eigenvalues --- 0.01825 0.01849 0.01983 0.02057 0.02075 Eigenvalues --- 0.02095 0.02120 0.02139 0.02147 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02225 0.02364 Eigenvalues --- 0.02408 0.02487 0.02499 0.02513 0.02538 Eigenvalues --- 0.02649 0.03547 0.04368 0.04764 0.05056 Eigenvalues --- 0.05530 0.06334 0.06567 0.07131 0.07335 Eigenvalues --- 0.07797 0.08375 0.09359 0.12069 0.12745 Eigenvalues --- 0.15283 0.15728 0.15834 0.15957 0.15960 Eigenvalues --- 0.15993 0.16006 0.16008 0.16045 0.16162 Eigenvalues --- 0.16264 0.16494 0.18921 0.20978 0.22038 Eigenvalues --- 0.22660 0.22974 0.23037 0.23610 0.23707 Eigenvalues --- 0.23873 0.24298 0.24768 0.24823 0.24955 Eigenvalues --- 0.25057 0.25286 0.25757 0.25898 0.26378 Eigenvalues --- 0.27540 0.29131 0.32264 0.33555 0.34323 Eigenvalues --- 0.34373 0.34824 0.34973 0.35236 0.35334 Eigenvalues --- 0.35370 0.35401 0.35452 0.35581 0.35758 Eigenvalues --- 0.35833 0.35984 0.36228 0.36982 0.40320 Eigenvalues --- 0.40780 0.40979 0.41424 0.42026 0.42500 Eigenvalues --- 0.43379 0.44443 0.44813 0.45626 0.45971 Eigenvalues --- 0.46500 0.46667 0.46796 0.47490 0.49116 Eigenvalues --- 0.49505 0.51323 0.51723 0.52404 0.52462 Eigenvalues --- 0.53724 0.54416 0.55376 0.56233 0.57110 Eigenvalues --- 0.60126 0.66927 1.27016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-4.13707732D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.30323748D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 -0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 -0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 -0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94745 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 0.00000 0.00000 -0.77011 D7 1.29464 -0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D9 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D10 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D11 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10613 0.00000 0.00000 0.00000 0.00000 -3.10613 D14 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D15 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13328 D16 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D17 -3.13540 -0.00000 0.00000 -0.00000 -0.00000 -3.13540 D18 3.10391 0.00000 0.00000 -0.00000 -0.00000 3.10391 D19 -0.03817 -0.00000 0.00000 -0.00000 -0.00000 -0.03817 D20 1.78261 -0.00000 0.00000 -0.00000 -0.00000 1.78261 D21 -0.33255 -0.00000 0.00000 -0.00000 -0.00000 -0.33255 D22 -2.41130 0.00000 0.00000 -0.00000 -0.00000 -2.41130 D23 -1.31030 -0.00000 0.00000 0.00000 0.00000 -1.31030 D24 2.85773 -0.00000 0.00000 0.00000 0.00000 2.85773 D25 0.77898 0.00000 0.00000 0.00000 0.00000 0.77898 D26 0.00948 -0.00000 0.00000 -0.00000 -0.00000 0.00948 D27 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0.07051 D82 -3.07085 -0.00000 0.00000 -0.00006 -0.00006 -3.07090 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D85 0.00256 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00001 -0.00001 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13915 D88 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 0.00000 0.00000 0.00000 0.00000 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 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=-5.132143D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196463 5.350185 7.723164 2 9 0 -0.349448 7.412012 1.489289 3 9 0 2.971395 10.154754 4.811131 4 8 0 2.745332 5.923759 5.047997 5 1 0 1.798645 5.737159 4.995733 6 7 0 5.143337 6.097627 1.608020 7 7 0 4.904018 8.155732 2.515006 8 7 0 4.750552 7.200119 3.456640 9 7 0 1.891746 7.720056 8.748354 10 7 0 -0.117114 9.163177 15.934879 11 6 0 5.137801 7.444189 1.428349 12 6 0 4.891398 5.983108 2.897801 13 6 0 4.430264 7.545462 4.817257 14 6 0 2.935073 7.315246 5.140265 15 6 0 2.024676 8.095430 4.133450 16 6 0 1.202127 7.392403 3.247974 17 6 0 0.435206 8.101028 2.335410 18 6 0 0.406679 9.497931 2.326280 19 6 0 1.253105 10.175404 3.178927 20 6 0 2.059713 9.487334 4.041070 21 6 0 2.584438 7.837524 6.475202 22 6 0 2.216616 7.116233 7.597413 23 6 0 1.753647 5.498226 9.345100 24 6 0 1.639260 6.840775 9.727414 25 6 0 1.264653 7.316666 11.067936 26 6 0 1.062174 6.429260 12.132862 27 6 0 0.706557 6.900057 13.386400 28 6 0 0.548772 8.276655 13.592377 29 6 0 0.751142 9.173233 12.534600 30 6 0 1.106051 8.692037 11.285541 31 6 0 0.181521 8.766098 14.884551 32 1 0 5.317175 7.915524 0.471497 33 1 0 4.802903 5.067314 3.463994 34 1 0 1.185822 6.309758 3.205647 35 1 0 -0.324383 9.998832 1.692565 36 1 0 2.602159 8.914916 6.603879 37 1 0 1.589034 4.616058 9.948807 38 1 0 1.184969 5.360335 11.995447 39 1 0 0.551785 6.208741 14.207446 40 1 0 0.628692 10.238499 12.697461 41 1 0 1.264298 9.377141 10.460287 42 1 0 4.686269 8.593320 4.959623 43 1 0 5.020483 6.926685 5.497955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042300 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783323 4.440110 4.574337 0.966317 0.000000 6 N 6.829181 5.649105 5.606918 4.196915 4.774254 7 N 6.505910 5.404084 3.606010 4.007203 4.652617 8 N 5.305549 5.470408 3.705390 2.860493 3.636319 9 N 2.600030 7.603411 4.753432 4.200944 4.245317 10 N 9.344721 14.553200 11.587056 11.713737 11.622076 11 C 7.256790 5.487681 4.845997 4.597549 5.175919 12 C 5.563038 5.611785 4.974924 3.038497 3.745254 13 C 4.272400 5.825703 2.989438 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522380 3.618717 2.365658 2.464122 2.521124 16 C 5.018633 2.345366 3.633778 2.788992 2.479985 17 C 6.300560 1.344003 4.096247 4.175561 3.811058 18 C 7.038002 2.371358 3.630932 5.064755 4.817359 19 C 6.694979 3.613777 2.370029 4.878181 4.826636 20 C 5.540082 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800696 2.878962 2.392759 2.686602 22 C 1.770633 6.631843 4.191141 2.863748 2.974102 23 C 1.687803 8.354600 6.612339 4.430532 4.356157 24 C 2.559170 8.493996 6.076749 4.895023 4.861294 25 C 3.990340 9.714159 7.079217 6.353917 6.296955 26 C 4.679364 10.781656 8.433989 7.299580 7.208329 27 C 6.057571 11.954853 9.447634 8.639371 8.540977 28 C 6.762157 12.167134 9.300895 9.130576 9.050609 29 C 6.313046 11.238865 8.095979 8.401493 8.350951 30 C 5.004748 9.986165 6.894710 7.018373 6.983744 31 C 8.186203 13.473994 10.544456 10.555085 10.467965 32 H 8.300992 5.779276 5.417495 5.614788 6.131397 33 H 5.001407 5.995314 5.572364 2.734257 3.438093 34 H 4.727593 2.553018 4.533193 2.444447 1.976822 35 H 8.020767 2.594916 4.540035 6.106414 5.794827 36 H 3.758283 6.093417 2.210764 3.374654 3.651015 37 H 2.421033 9.118033 7.680091 5.202408 5.082692 38 H 4.390402 10.814027 8.819987 7.142776 7.036661 39 H 6.744479 12.806702 10.474553 9.422758 9.307670 40 H 7.148227 11.600384 8.227361 9.033905 8.997081 41 H 4.957534 9.324414 5.952463 6.588793 6.587590 42 H 4.934999 6.228736 2.323987 3.301757 4.061691 43 H 3.925812 6.718713 3.884703 2.526783 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011834 6.936730 6.036997 0.000000 10 N 15.566914 14.363833 13.537142 7.600280 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524447 12 C 1.319137 2.206125 1.346571 6.800284 14.323527 13 C 3.592200 2.428422 1.439835 4.682742 12.120114 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482751 3.303575 2.947890 4.632052 12.041639 16 C 4.460833 3.850184 3.559752 5.553117 12.877639 17 C 5.168095 4.472755 4.548737 6.587299 13.652061 18 C 5.874852 4.697145 5.042508 6.827100 13.622789 19 C 5.850634 4.224812 4.600172 6.120058 12.869204 20 C 5.188312 3.491720 3.579598 5.030905 12.095716 21 C 5.767553 4.600529 3.769623 2.379251 9.926793 22 C 6.743595 5.842393 4.855293 1.339705 8.896607 23 C 8.468275 7.977303 6.822891 2.304714 7.768964 24 C 8.874423 8.025372 7.009413 1.339942 6.856459 25 C 10.296613 9.332825 8.372389 2.436479 5.385724 26 C 11.293280 10.499697 9.459132 3.716078 4.829116 27 C 12.611866 11.721033 10.725860 4.856805 3.506407 28 C 13.018564 11.903401 11.024838 5.057464 2.591648 29 C 12.171313 10.893757 10.114238 4.212880 3.509397 30 C 10.802085 9.572589 8.763555 2.828318 4.830575 31 C 14.422435 13.254440 12.406671 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437892 33 H 2.149903 3.232512 2.133461 6.590624 14.018046 34 H 4.273094 4.208277 3.682803 5.762714 13.110034 35 H 6.717329 5.604428 6.058030 7.738747 14.268314 36 H 6.273222 4.753294 4.178664 2.555611 9.722327 37 H 9.186776 8.875800 7.669472 3.341785 7.708456 38 H 11.140508 10.560509 9.434480 4.075713 5.628157 39 H 13.410453 12.627188 11.584140 5.820761 3.487140 40 H 12.669039 11.238271 10.564765 4.851114 3.491907 41 H 10.206115 8.824222 8.120619 2.463805 5.650242 42 H 4.203646 2.493000 2.050390 4.788155 11.993893 43 H 3.979199 3.228329 2.077160 4.580778 11.845936 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260436 1.546910 0.000000 15 C 4.175312 3.769195 2.560646 1.565627 0.000000 16 C 4.336271 3.964777 3.592623 2.567064 1.398178 17 C 4.834108 4.965835 4.735895 3.838490 2.399874 18 C 5.235232 5.726545 5.119212 4.367540 2.801926 19 C 5.061119 5.558017 4.437912 3.854396 2.415104 20 C 4.524972 4.648128 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498231 1.475729 2.421498 22 C 6.833610 5.524924 3.579629 2.567754 3.604817 23 C 8.826902 7.186672 5.644184 4.730535 5.829255 24 C 9.026537 7.612858 5.691742 4.790218 5.745880 25 C 10.389377 9.037851 7.010308 6.158537 7.019344 26 C 11.499017 10.007415 8.130683 7.293088 8.227583 27 C 12.764286 11.329802 9.365509 8.552041 9.422497 28 C 13.027500 11.768293 9.623064 8.834984 9.575094 29 C 12.065702 10.962960 8.703043 7.930816 8.565212 30 C 10.722703 9.592775 7.362318 6.557841 7.235482 31 C 14.400747 13.176121 10.995098 10.229278 10.928549 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369254 4.163677 34 H 4.479269 3.732661 3.827617 2.795288 2.180166 35 H 6.035848 6.692010 6.195917 5.450902 3.885735 36 H 5.947993 5.250822 2.899895 2.193614 2.666095 37 H 9.653511 7.905133 6.556432 5.676224 6.790743 38 H 11.473050 9.843406 8.175154 7.340168 8.366412 39 H 13.633165 12.115743 10.247199 9.440243 10.354439 40 H 12.455244 11.502711 9.154344 8.424726 8.937773 41 H 10.015799 9.048011 6.724743 5.945211 6.499986 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381835 1.366510 0.000000 21 C 3.538914 4.671886 4.971231 4.254828 2.987007 22 C 4.474714 5.641978 6.060792 5.459844 4.277185 23 C 6.408355 7.592669 8.189981 7.755528 6.643748 24 C 6.517554 7.594716 7.959681 7.358774 6.286140 25 C 7.820578 8.806828 9.050446 8.391006 7.397348 26 C 8.938034 9.958813 10.296381 9.707883 8.707697 27 C 10.162464 11.119369 11.365084 10.734017 9.790824 28 C 10.402665 11.258910 11.332990 10.608547 9.745571 29 C 9.466580 10.260259 10.219289 9.422575 8.599480 30 C 8.142527 8.994674 9.022579 8.242523 7.350124 31 C 11.761742 12.569312 12.581591 11.838753 11.028548 32 H 4.991603 5.228977 5.482444 5.380883 5.081682 33 H 4.291654 5.436350 6.344411 6.226951 5.233993 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843335 3.890896 2.681399 37 H 7.263536 8.452228 9.128722 8.766439 7.671521 38 H 8.980416 10.069254 10.546006 10.045923 9.003856 39 H 11.042374 12.022462 12.328907 11.741146 10.787874 40 H 9.885438 10.581981 10.399958 9.539201 8.805974 41 H 7.480675 8.266165 8.179986 7.324995 6.469248 42 H 4.063396 5.019999 5.105654 4.178574 2.922635 43 H 4.456361 5.692587 6.161008 5.488644 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470987 0.000000 26 C 6.025745 4.730218 3.019367 2.507699 1.400912 27 C 7.222876 5.986601 4.403821 3.776458 2.420808 28 C 7.415588 6.329919 5.216393 4.264840 2.794078 29 C 6.470037 5.545690 4.968259 3.756249 2.421082 30 C 5.104427 4.161586 3.792772 2.477750 1.401482 31 C 8.795078 7.743775 6.620882 5.694553 4.223811 32 H 6.596848 7.812234 9.863208 10.017691 11.360725 33 H 4.654356 5.288866 6.638603 7.237695 8.683244 34 H 3.870425 4.582635 6.218833 6.559042 7.926895 35 H 6.000509 7.045089 9.117837 8.853701 9.880113 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210321 4.846667 2.714176 2.746281 2.166532 39 H 8.159179 6.876609 5.058826 4.653253 3.404733 40 H 6.950261 6.187127 5.913885 4.624603 3.405423 41 H 4.471475 3.770234 4.065598 2.666618 2.148207 42 H 2.699242 3.903705 6.116558 5.923471 7.116796 43 H 2.778302 3.507895 5.245306 5.415568 6.729267 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502057 13.750771 13.965155 12.959511 11.630996 33 H 9.539246 10.890048 11.444721 10.749475 9.379868 34 H 8.928871 10.209108 10.590500 9.768203 8.424150 35 H 11.120440 12.141295 12.055448 10.926486 9.786676 36 H 6.254574 7.324996 7.311832 6.218234 4.919956 37 H 2.887105 4.220481 5.268559 5.306244 4.316681 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323015 9.471844 9.578288 8.555805 7.269453 43 H 7.741940 8.991009 9.345496 8.531625 7.206622 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863409 4.163150 0.000000 34 H 11.976603 5.207891 3.833234 0.000000 35 H 13.259112 6.136640 7.331228 4.263732 0.000000 36 H 8.628509 6.780575 5.431960 4.510082 5.818980 37 H 6.600416 10.705369 7.251578 6.964295 10.039968 38 H 4.577450 12.506220 9.271515 8.840927 11.399263 39 H 2.671262 14.638932 11.610195 11.020517 13.105523 40 H 2.674189 13.298581 11.376383 10.287854 11.048689 41 H 4.595639 10.878329 8.946756 7.876852 8.932153 42 H 10.900771 4.582654 3.831871 4.532573 6.144572 43 H 10.719477 5.131384 2.764344 4.509978 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611542 2.214938 0.000000 39 H 8.327164 4.663532 2.452275 0.000000 40 H 6.540503 6.331603 4.959713 4.304058 0.000000 41 H 4.107968 4.799477 4.300900 4.958592 2.480097 42 H 2.674045 7.092492 8.497889 10.406845 8.890708 43 H 3.320305 6.076507 7.705974 9.815292 9.060289 41 42 43 41 H 0.000000 42 H 6.525455 0.000000 43 H 6.688677 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169514 0.0584899 0.0554065 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4942359126 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3311 3195. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000829 0.000000099 0.000000248 2 9 -0.000001177 -0.000001343 0.000000583 3 9 -0.000001280 -0.000000035 -0.000000493 4 8 0.000000100 -0.000000055 0.000000025 5 1 0.000000103 -0.000000306 0.000000295 6 7 -0.000000794 0.000000257 -0.000000520 7 7 -0.000001173 0.000000324 -0.000000720 8 7 -0.000000661 0.000000339 -0.000000563 9 7 0.000000392 0.000000127 0.000000028 10 7 0.000001594 0.000000330 0.000000353 11 6 -0.000001193 0.000000326 -0.000000636 12 6 -0.000000413 0.000000378 -0.000000429 13 6 -0.000000506 0.000000428 -0.000000485 14 6 -0.000000356 0.000000104 -0.000000138 15 6 -0.000000749 -0.000000381 0.000000010 16 6 -0.000000798 -0.000000652 0.000000216 17 6 -0.000001199 -0.000001006 0.000000341 18 6 -0.000001589 -0.000001032 0.000000195 19 6 -0.000001621 -0.000000760 -0.000000061 20 6 -0.000001180 -0.000000280 -0.000000184 21 6 -0.000000164 0.000000029 -0.000000168 22 6 0.000000318 0.000000132 0.000000067 23 6 0.000001173 0.000000163 0.000000321 24 6 0.000000818 0.000000143 0.000000258 25 6 0.000001045 0.000000209 0.000000230 26 6 0.000001554 0.000000259 0.000000342 27 6 0.000001691 0.000000344 0.000000435 28 6 0.000001328 0.000000253 0.000000272 29 6 0.000000785 0.000000199 0.000000182 30 6 0.000000672 0.000000127 0.000000097 31 6 0.000001467 0.000000300 0.000000317 32 1 -0.000001562 0.000000214 -0.000000769 33 1 -0.000000044 0.000000399 -0.000000310 34 1 -0.000000475 -0.000000706 0.000000378 35 1 -0.000001915 -0.000001324 0.000000302 36 1 -0.000000468 0.000000110 -0.000000249 37 1 0.000001578 0.000000154 0.000000477 38 1 0.000001838 0.000000265 0.000000457 39 1 0.000002080 0.000000335 0.000000526 40 1 0.000000528 0.000000182 0.000000053 41 1 0.000000272 0.000000133 -0.000000010 42 1 -0.000000723 0.000000539 -0.000000696 43 1 -0.000000126 0.000000681 -0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000724 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 0.000000020 Search for a local minimum. Step number 102 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 102 DE= -2.73D-12 DEPred=-5.13D-12 R= 5.32D-01 Trust test= 5.32D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 Eigenvalues --- 0.00081 0.00275 0.00400 0.00470 0.00642 Eigenvalues --- 0.01149 0.01508 0.01582 0.01696 0.01801 Eigenvalues --- 0.01828 0.01854 0.01990 0.02061 0.02075 Eigenvalues --- 0.02098 0.02115 0.02139 0.02148 0.02181 Eigenvalues --- 0.02192 0.02198 0.02212 0.02226 0.02349 Eigenvalues --- 0.02407 0.02488 0.02494 0.02509 0.02538 Eigenvalues --- 0.02666 0.03547 0.04364 0.04763 0.05052 Eigenvalues --- 0.05531 0.06333 0.06571 0.07124 0.07327 Eigenvalues --- 0.07791 0.08377 0.09359 0.11940 0.12756 Eigenvalues --- 0.15302 0.15729 0.15833 0.15954 0.15958 Eigenvalues --- 0.15993 0.16006 0.16008 0.16043 0.16157 Eigenvalues --- 0.16249 0.16462 0.18820 0.21013 0.22038 Eigenvalues --- 0.22663 0.22975 0.23037 0.23592 0.23724 Eigenvalues --- 0.23879 0.24290 0.24769 0.24810 0.24959 Eigenvalues --- 0.25060 0.25279 0.25741 0.25901 0.26341 Eigenvalues --- 0.27472 0.29148 0.32214 0.33608 0.34313 Eigenvalues --- 0.34383 0.34803 0.34975 0.35237 0.35334 Eigenvalues --- 0.35371 0.35406 0.35452 0.35580 0.35763 Eigenvalues --- 0.35837 0.35986 0.36234 0.36917 0.40341 Eigenvalues --- 0.40743 0.40937 0.41393 0.42024 0.42497 Eigenvalues --- 0.43358 0.44395 0.44813 0.45621 0.45917 Eigenvalues --- 0.46495 0.46667 0.46814 0.47449 0.49021 Eigenvalues --- 0.49535 0.51241 0.51737 0.52398 0.52454 Eigenvalues --- 0.53702 0.54421 0.55348 0.56220 0.57100 Eigenvalues --- 0.60155 0.66958 1.27004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-8.79457909D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.06300453D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53168 R14 2.53212 0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 -0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 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A45 2.01050 -0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 -0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 -0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00001 -0.00001 3.13408 D5 -2.86982 -0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77011 0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 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0.00000 0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00001 0.00001 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00001 -0.00001 -3.01076 D33 -3.04746 -0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 -0.00000 0.00000 -0.00001 -0.00001 -0.92082 D36 -0.95883 0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 -0.00000 -0.00000 -3.07159 D38 1.16782 0.00000 0.00000 -0.00001 -0.00001 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04702 D40 -3.12787 0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08429 -0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 -0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 -0.00000 0.00000 -0.00000 -0.00000 1.02252 D45 0.09482 0.00000 0.00000 0.00001 0.00001 0.09483 D46 -3.03372 0.00000 0.00000 0.00001 0.00001 -3.03372 D47 -1.96088 0.00000 0.00000 0.00001 0.00001 -1.96087 D48 1.19376 0.00000 0.00000 0.00001 0.00001 1.19377 D49 2.22410 0.00000 0.00000 0.00001 0.00001 2.22411 D50 -0.90444 0.00000 0.00000 0.00001 0.00001 -0.90443 D51 -3.10619 0.00000 0.00000 0.00000 0.00000 -3.10619 D52 -0.03186 0.00000 0.00000 0.00000 0.00000 -0.03186 D53 -0.02331 0.00000 0.00000 -0.00000 -0.00000 -0.02331 D54 3.05102 0.00000 0.00000 -0.00000 -0.00000 3.05102 D55 0.06023 -0.00000 0.00000 -0.00000 -0.00000 0.06023 D56 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D57 -3.02156 -0.00000 0.00000 -0.00000 -0.00000 -3.02157 D58 0.07757 0.00000 0.00000 -0.00000 -0.00000 0.07757 D59 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 0.00000 0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 0.00000 0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09826 0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 0.00000 0.00000 -0.00000 -0.00000 0.09523 D66 -2.98141 0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05303 D70 -0.04511 -0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08473 0.00000 0.00000 -0.00001 -0.00001 0.08472 D72 -3.11445 0.00000 0.00000 -0.00001 -0.00001 -3.11446 D73 -3.06971 0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 0.00000 0.00000 -0.00000 -0.00000 0.01429 D75 0.00585 -0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 0.00001 0.00001 -3.12783 D78 0.00313 0.00000 0.00000 0.00001 0.00001 0.00314 D79 -3.08225 0.00000 0.00000 0.00008 0.00008 -3.08217 D80 0.05952 0.00000 0.00000 0.00008 0.00008 0.05960 D81 0.07051 0.00000 0.00000 0.00008 0.00008 0.07060 D82 -3.07090 0.00000 0.00000 0.00008 0.00008 -3.07082 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00001 0.00001 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00257 D86 -3.13376 0.00000 0.00000 0.00001 0.00001 -3.13375 D87 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14042 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00001 -0.00001 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00001 -0.00001 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 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 0.000055 0.000004 NO Predicted change in Energy=-1.231743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196432 5.350189 7.723157 2 9 0 -0.349426 7.412052 1.489252 3 9 0 2.971404 10.154757 4.811137 4 8 0 2.745299 5.923764 5.047992 5 1 0 1.798610 5.737174 4.995724 6 7 0 5.143333 6.097598 1.608039 7 7 0 4.904033 8.155709 2.515018 8 7 0 4.750546 7.200099 3.456653 9 7 0 1.891734 7.720060 8.748354 10 7 0 -0.117092 9.163163 15.934893 11 6 0 5.137816 7.444160 1.428365 12 6 0 4.891381 5.983085 2.897817 13 6 0 4.430250 7.545448 4.817266 14 6 0 2.935054 7.315248 5.140263 15 6 0 2.024675 8.095444 4.133441 16 6 0 1.202129 7.392426 3.247955 17 6 0 0.435224 8.101059 2.335383 18 6 0 0.406712 9.497962 2.326254 19 6 0 1.253135 10.175426 3.178912 20 6 0 2.059726 9.487347 4.041063 21 6 0 2.584418 7.837527 6.475200 22 6 0 2.216595 7.116236 7.597410 23 6 0 1.753627 5.498229 9.345096 24 6 0 1.639251 6.840777 9.727413 25 6 0 1.264653 7.316666 11.067938 26 6 0 1.062269 6.429264 12.132886 27 6 0 0.706659 6.900057 13.386428 28 6 0 0.548784 8.276647 13.592386 29 6 0 0.751059 9.173221 12.534587 30 6 0 1.105963 8.692030 11.285525 31 6 0 0.181538 8.766086 14.884562 32 1 0 5.317205 7.915491 0.471514 33 1 0 4.802870 5.067293 3.464012 34 1 0 1.185816 6.309780 3.205625 35 1 0 -0.324336 9.998872 1.692529 36 1 0 2.602146 8.914920 6.603878 37 1 0 1.589006 4.616062 9.948803 38 1 0 1.185143 5.360345 11.995486 39 1 0 0.551963 6.208744 14.207491 40 1 0 0.628539 10.238482 12.697434 41 1 0 1.264137 9.377131 10.460255 42 1 0 4.686264 8.593305 4.959631 43 1 0 5.020458 6.926668 5.497970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042318 0.000000 3 F 5.671360 5.439234 0.000000 4 O 2.790475 4.945397 4.243645 0.000000 5 H 2.783328 4.440114 4.574337 0.966317 0.000000 6 N 6.829167 5.649098 5.606929 4.196912 4.774253 7 N 6.505902 5.404077 3.606024 4.007202 4.652619 8 N 5.305537 5.470403 3.705398 2.860491 3.636319 9 N 2.600030 7.603435 4.753431 4.200943 4.245320 10 N 9.344719 14.553244 11.587062 11.713735 11.622080 11 C 7.256780 5.487674 4.846011 4.597547 5.175919 12 C 5.563022 5.611779 4.974932 3.038493 3.745253 13 C 4.272390 5.825699 2.989441 2.349927 3.198005 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522388 3.618717 2.365658 2.464122 2.521126 16 C 5.018646 2.345366 3.633778 2.788992 2.479989 17 C 6.300576 1.344003 4.096247 4.175561 3.811061 18 C 7.038017 2.371358 3.630932 5.064755 4.817362 19 C 6.694990 3.613777 2.370029 4.878181 4.826638 20 C 5.540088 4.077083 1.367336 3.766037 3.878576 21 C 2.809766 5.800702 2.878961 2.392759 2.686602 22 C 1.770634 6.631859 4.191141 2.863747 2.974104 23 C 1.687803 8.354629 6.612338 4.430530 4.356163 24 C 2.559170 8.494026 6.076748 4.895022 4.861299 25 C 3.990339 9.714194 7.079218 6.353915 6.296960 26 C 4.679362 10.781729 8.433985 7.299578 7.208347 27 C 6.057569 11.954925 9.447632 8.639369 8.540993 28 C 6.762155 12.167175 9.300898 9.130575 9.050613 29 C 6.313045 11.238870 8.095988 8.401492 8.350943 30 C 5.004747 9.986163 6.894718 7.018371 6.983734 31 C 8.186200 13.474037 10.544461 10.555083 10.467969 32 H 8.300984 5.779269 5.417511 5.614787 6.131398 33 H 5.001387 5.995308 5.572370 2.734252 3.438089 34 H 4.727606 2.553019 4.533193 2.444446 1.976827 35 H 8.020786 2.594916 4.540035 6.106415 5.794831 36 H 3.758284 6.093421 2.210762 3.374653 3.651013 37 H 2.421034 9.118063 7.680090 5.202408 5.082698 38 H 4.390399 10.814127 8.819977 7.142773 7.036691 39 H 6.744477 12.806796 10.474549 9.422757 9.307694 40 H 7.148226 11.600365 8.227375 9.033904 8.997065 41 H 4.957534 9.324377 5.952478 6.588791 6.587568 42 H 4.934992 6.228729 2.323990 3.301758 4.061691 43 H 3.925795 6.718711 3.884704 2.526786 3.470944 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011827 6.936729 6.036991 0.000000 10 N 15.566905 14.363833 13.537134 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012203 15.524444 12 C 1.319137 2.206125 1.346571 6.800275 14.323514 13 C 3.592200 2.428422 1.439835 4.682735 12.120105 14 C 4.340021 3.387501 2.478672 3.777659 11.369011 15 C 4.482753 3.303577 2.947890 4.632063 12.041656 16 C 4.460829 3.850180 3.559748 5.553133 12.877665 17 C 5.168092 4.472751 4.548733 6.587319 13.652099 18 C 5.874852 4.697145 5.042506 6.827122 13.622831 19 C 5.850638 4.224816 4.600173 6.120075 12.869237 20 C 5.188317 3.491726 3.579602 5.030915 12.095735 21 C 5.767552 4.600532 3.769622 2.379251 9.926795 22 C 6.743589 5.842391 4.855287 1.339705 8.896608 23 C 8.468259 7.977294 6.822877 2.304714 7.768961 24 C 8.874410 8.025365 7.009401 1.339941 6.856458 25 C 10.296601 9.332820 8.372378 2.436479 5.385723 26 C 11.293250 10.499673 9.459101 3.716076 4.829115 27 C 12.611838 11.721013 10.725832 4.856803 3.506407 28 C 13.018553 11.903398 11.024828 5.057465 2.591648 29 C 12.171318 10.893773 10.114247 4.212883 3.509397 30 C 10.802092 9.572605 8.763566 2.828321 4.830575 31 C 14.422424 13.254439 12.406662 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437894 33 H 2.149903 3.232512 2.133461 6.590611 14.018026 34 H 4.273084 4.208269 3.682796 5.762729 13.110058 35 H 6.717327 5.604425 6.058027 7.738773 14.268367 36 H 6.273225 4.753300 4.178667 2.555612 9.722331 37 H 9.186759 8.875791 7.669459 3.341785 7.708448 38 H 11.140461 10.560468 9.434430 4.075708 5.628158 39 H 13.410415 12.627157 11.584101 5.820759 3.487139 40 H 12.669056 11.238300 10.564788 4.851118 3.491907 41 H 10.206137 8.824256 8.120650 2.463812 5.650242 42 H 4.203646 2.493000 2.050390 4.788149 11.993888 43 H 3.979199 3.228328 2.077160 4.580762 11.845914 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517520 0.000000 14 C 4.318213 3.260436 1.546910 0.000000 15 C 4.175314 3.769195 2.560645 1.565627 0.000000 16 C 4.336267 3.964772 3.592620 2.567064 1.398178 17 C 4.834105 4.965831 4.735892 3.838490 2.399874 18 C 5.235232 5.726544 5.119210 4.367540 2.801926 19 C 5.061124 5.558019 4.437910 3.854396 2.415104 20 C 4.524980 4.648132 3.161146 2.586977 1.395405 21 C 5.669667 4.643135 2.498230 1.475729 2.421502 22 C 6.833606 5.524915 3.579622 2.567753 3.604825 23 C 8.826891 7.186654 5.644171 4.730534 5.829266 24 C 9.026529 7.612843 5.691730 4.790217 5.745892 25 C 10.389371 9.037836 7.010297 6.158537 7.019358 26 C 11.498993 10.007381 8.130649 7.293083 8.227606 27 C 12.764265 11.329770 9.365479 8.552038 9.422520 28 C 13.027496 11.768278 9.623054 8.834984 9.575110 29 C 12.065714 10.962964 8.703053 7.930821 8.565218 30 C 10.722715 9.592780 7.362331 6.557846 7.235486 31 C 14.400744 13.176106 10.995088 10.229279 10.928565 32 H 1.081618 3.130889 4.450750 5.275619 4.927762 33 H 3.147307 1.080318 2.848052 3.369252 4.163676 34 H 4.479261 3.732652 3.827612 2.795286 2.180165 35 H 6.035847 6.692008 6.195914 5.450902 3.885736 36 H 5.947999 5.250823 2.899897 2.193614 2.666097 37 H 9.653499 7.905115 6.556421 5.676223 6.790754 38 H 11.473010 9.843353 8.175099 7.340158 8.366441 39 H 13.633134 12.115700 10.247156 9.440238 10.354468 40 H 12.455269 11.502727 9.154370 8.424734 8.937773 41 H 10.015827 9.048033 6.724779 5.945219 6.499978 42 H 3.740892 3.332626 1.088033 2.175499 2.830992 43 H 4.104054 2.769080 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538920 4.671892 4.971238 4.254833 2.987010 22 C 4.474727 5.641993 6.060807 5.459855 4.277192 23 C 6.408375 7.592693 8.190006 7.755546 6.643758 24 C 6.517574 7.594742 7.959708 7.358793 6.286152 25 C 7.820601 8.806858 9.050479 8.391030 7.397362 26 C 8.938078 9.958873 10.296441 9.707925 8.707720 27 C 10.162507 11.119428 11.365145 10.734061 9.790847 28 C 10.402690 11.258945 11.333028 10.608577 9.745589 29 C 9.466585 10.260266 10.219300 9.422587 8.599490 30 C 8.142528 8.994675 9.022584 8.242530 7.350131 31 C 11.761768 12.569349 12.581632 11.838784 11.028566 32 H 4.991599 5.228974 5.482446 5.380890 5.081690 33 H 4.291650 5.436347 6.344409 6.226952 5.233995 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142869 1.089472 2.174608 3.385414 36 H 3.942113 4.855715 4.843339 3.890899 2.681401 37 H 7.263556 8.452253 9.128747 8.766457 7.671531 38 H 8.980476 10.069334 10.546084 10.045975 9.003881 39 H 11.042430 12.022539 12.328984 11.741199 10.787902 40 H 9.885429 10.581968 10.399950 9.539201 8.805978 41 H 7.480653 8.266136 8.179960 7.324981 6.469245 42 H 4.063391 5.019993 5.105649 4.178570 2.922632 43 H 4.456359 5.692585 6.161006 5.488642 4.176791 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794579 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025741 4.730216 3.019366 2.507698 1.400912 27 C 7.222873 5.986599 4.403819 3.776457 2.420808 28 C 7.415589 6.329920 5.216390 4.264839 2.794077 29 C 6.470043 5.545692 4.968256 3.756249 2.421081 30 C 5.104433 4.161589 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620879 5.694552 4.223810 32 H 6.596851 7.812233 9.863199 10.017686 11.360721 33 H 4.654351 5.288853 6.638580 7.237675 8.683223 34 H 3.870429 4.582646 6.218852 6.559061 7.926916 35 H 6.000517 7.045107 9.117867 8.853734 9.880153 36 H 1.085194 2.090697 4.461842 3.871138 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941247 38 H 6.210311 4.846661 2.714177 2.746279 2.166531 39 H 8.159174 6.876606 5.058825 4.653252 3.404733 40 H 6.950269 6.187131 5.913881 4.624603 3.405423 41 H 4.471485 3.770239 4.065594 2.666619 2.148207 42 H 2.699242 3.903700 6.116548 5.923461 7.116787 43 H 2.778297 3.507882 5.245284 5.415545 6.729244 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429734 2.452039 3.716600 32 H 12.502037 13.750754 13.965155 12.959526 11.631011 33 H 9.539205 10.890009 11.444700 10.749472 9.379867 34 H 8.928915 10.209150 10.590522 9.768205 8.424148 35 H 11.120514 12.141370 12.055496 10.926500 9.786683 36 H 6.254569 7.324993 7.311835 6.218243 4.919966 37 H 2.887104 4.220478 5.268552 5.306236 4.316674 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409747 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395345 3.874166 3.396033 2.146551 1.084183 42 H 8.322980 9.471813 9.578281 8.555823 7.269473 43 H 7.741884 8.990958 9.345474 8.531632 7.206634 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863388 4.163150 0.000000 34 H 11.976627 5.207883 3.833226 0.000000 35 H 13.259163 6.136639 7.331225 4.263732 0.000000 36 H 8.628512 6.780582 5.431959 4.510084 5.818986 37 H 6.600408 10.705359 7.251555 6.964315 10.039999 38 H 4.577451 12.506184 9.271455 8.840989 11.399359 39 H 2.671262 14.638906 11.610145 11.020572 13.105618 40 H 2.674189 13.298609 11.376393 10.287842 11.048679 41 H 4.595639 10.878359 8.946773 7.876828 8.932123 42 H 10.900765 4.582654 3.831871 4.532567 6.144566 43 H 10.719455 5.131383 2.764346 4.509976 7.244767 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611531 2.214944 0.000000 39 H 8.327158 4.663530 2.452277 0.000000 40 H 6.540517 6.331594 4.959713 4.304059 0.000000 41 H 4.107986 4.799469 4.300900 4.958593 2.480097 42 H 2.674048 7.092483 8.497831 10.406800 8.890744 43 H 3.320303 6.076486 7.705889 9.815223 9.060317 41 42 43 41 H 0.000000 42 H 6.525504 0.000000 43 H 6.688721 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169519 0.0584899 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4938177969 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000076 0.000044 -0.000025 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1895 1852. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2479 1734. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000878 0.000000163 0.000000292 2 9 -0.000001200 -0.000001363 0.000000542 3 9 -0.000001315 -0.000000102 -0.000000565 4 8 0.000000187 0.000000074 0.000000021 5 1 -0.000000001 -0.000000314 0.000000309 6 7 -0.000000723 0.000000319 -0.000000605 7 7 -0.000001149 0.000000269 -0.000000735 8 7 -0.000000655 0.000000346 -0.000000581 9 7 0.000000420 0.000000086 -0.000000011 10 7 0.000001624 0.000000318 0.000000302 11 6 -0.000001252 0.000000321 -0.000000689 12 6 -0.000000441 0.000000441 -0.000000326 13 6 -0.000000561 0.000000373 -0.000000424 14 6 -0.000000354 0.000000044 -0.000000197 15 6 -0.000000685 -0.000000484 0.000000127 16 6 -0.000000785 -0.000000628 0.000000193 17 6 -0.000001163 -0.000000943 0.000000377 18 6 -0.000001528 -0.000001092 0.000000179 19 6 -0.000001697 -0.000000720 -0.000000121 20 6 -0.000001117 -0.000000223 -0.000000040 21 6 -0.000000180 0.000000090 -0.000000324 22 6 0.000000224 0.000000078 0.000000146 23 6 0.000001178 0.000000180 0.000000229 24 6 0.000000834 0.000000130 0.000000410 25 6 0.000001030 0.000000254 0.000000177 26 6 0.000001549 0.000000293 0.000000291 27 6 0.000001665 0.000000340 0.000000421 28 6 0.000001368 0.000000204 0.000000191 29 6 0.000000814 0.000000213 0.000000195 30 6 0.000000705 0.000000028 0.000000044 31 6 0.000001385 0.000000361 0.000000510 32 1 -0.000001557 0.000000207 -0.000000792 33 1 -0.000000052 0.000000387 -0.000000306 34 1 -0.000000504 -0.000000724 0.000000369 35 1 -0.000001950 -0.000001318 0.000000323 36 1 -0.000000468 0.000000122 -0.000000225 37 1 0.000001566 0.000000143 0.000000455 38 1 0.000001808 0.000000258 0.000000476 39 1 0.000002066 0.000000329 0.000000549 40 1 0.000000535 0.000000201 0.000000074 41 1 0.000000290 0.000000143 -0.000000002 42 1 -0.000000708 0.000000546 -0.000000696 43 1 -0.000000082 0.000000650 -0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000038 Search for a local minimum. Step number 103 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 103 DE= 3.32D-11 DEPred=-1.23D-11 R=-2.70D+00 Trust test=-2.70D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00072 0.00270 0.00401 0.00474 0.00650 Eigenvalues --- 0.01152 0.01512 0.01584 0.01696 0.01805 Eigenvalues --- 0.01814 0.01848 0.01982 0.02057 0.02075 Eigenvalues --- 0.02096 0.02121 0.02139 0.02147 0.02180 Eigenvalues --- 0.02192 0.02198 0.02212 0.02225 0.02356 Eigenvalues --- 0.02411 0.02488 0.02497 0.02510 0.02537 Eigenvalues --- 0.02648 0.03549 0.04384 0.04776 0.05054 Eigenvalues --- 0.05529 0.06324 0.06568 0.07127 0.07332 Eigenvalues --- 0.07791 0.08372 0.09358 0.12194 0.12740 Eigenvalues --- 0.15251 0.15728 0.15836 0.15956 0.15957 Eigenvalues --- 0.15994 0.16006 0.16009 0.16047 0.16157 Eigenvalues --- 0.16251 0.16478 0.18852 0.20948 0.22039 Eigenvalues --- 0.22663 0.22978 0.23041 0.23606 0.23701 Eigenvalues --- 0.23868 0.24296 0.24775 0.24835 0.24957 Eigenvalues --- 0.25052 0.25296 0.25760 0.25898 0.26359 Eigenvalues --- 0.27528 0.29149 0.32237 0.33639 0.34312 Eigenvalues --- 0.34378 0.34792 0.34975 0.35235 0.35333 Eigenvalues --- 0.35369 0.35398 0.35451 0.35583 0.35765 Eigenvalues --- 0.35837 0.35990 0.36222 0.36842 0.40311 Eigenvalues --- 0.40788 0.40988 0.41384 0.42024 0.42499 Eigenvalues --- 0.43410 0.44416 0.44824 0.45626 0.45919 Eigenvalues --- 0.46462 0.46669 0.46801 0.47535 0.49016 Eigenvalues --- 0.49534 0.51239 0.51713 0.52403 0.52524 Eigenvalues --- 0.53725 0.54419 0.55277 0.56213 0.57136 Eigenvalues --- 0.60151 0.67109 1.26999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.31990481D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62818 0.37182 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 -0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 -0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 -0.00000 -0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 -0.00000 0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 -0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 0.00000 2.49399 R11 2.54465 -0.00000 -0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53168 -0.00000 -0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 -0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 0.00000 -0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 -0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 -0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 0.00000 2.64037 R28 2.60646 -0.00000 -0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 -0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 -0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 -0.00000 0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 -0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 -0.00000 -0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 -0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 0.00000 -0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 -0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 -0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 -0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 -0.00000 -0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 0.00000 -0.00000 0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 -0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 -0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 -0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 -0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00098 D96 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 -0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 -0.00000 0.00000 -0.00204 D99 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00127 D100 -3.14104 0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14085 0.00000 -0.00000 0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.282832D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196445 5.350187 7.723160 2 9 0 -0.349437 7.412038 1.489271 3 9 0 2.971404 10.154754 4.811135 4 8 0 2.745314 5.923761 5.047993 5 1 0 1.798625 5.737168 4.995728 6 7 0 5.143335 6.097609 1.608029 7 7 0 4.904025 8.155717 2.515011 8 7 0 4.750550 7.200106 3.456646 9 7 0 1.891740 7.720058 8.748353 10 7 0 -0.117103 9.163170 15.934886 11 6 0 5.137807 7.444171 1.428357 12 6 0 4.891391 5.983094 2.897809 13 6 0 4.430258 7.545452 4.817261 14 6 0 2.935064 7.315246 5.140264 15 6 0 2.024677 8.095438 4.133446 16 6 0 1.202128 7.392418 3.247965 17 6 0 0.435216 8.101048 2.335397 18 6 0 0.406697 9.497951 2.326270 19 6 0 1.253123 10.175418 3.178922 20 6 0 2.059723 9.487341 4.041068 21 6 0 2.584429 7.837525 6.475201 22 6 0 2.216604 7.116234 7.597411 23 6 0 1.753634 5.498228 9.345097 24 6 0 1.639255 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062233 6.429263 12.132876 27 6 0 0.706619 6.900058 13.386416 28 6 0 0.548777 8.276651 13.592381 29 6 0 0.751089 9.173226 12.534590 30 6 0 1.105995 8.692033 11.285529 31 6 0 0.181529 8.766092 14.884556 32 1 0 5.317188 7.915504 0.471505 33 1 0 4.802888 5.067300 3.464003 34 1 0 1.185817 6.309772 3.205635 35 1 0 -0.324358 9.998858 1.692552 36 1 0 2.602154 8.914917 6.603878 37 1 0 1.589015 4.616060 9.948804 38 1 0 1.185077 5.360342 11.995471 39 1 0 0.551895 6.208744 14.207473 40 1 0 0.628594 10.238489 12.697442 41 1 0 1.264197 9.377134 10.460265 42 1 0 4.686270 8.593309 4.959628 43 1 0 5.020470 6.926671 5.497962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042309 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829175 5.649103 5.606924 4.196914 4.774255 7 N 6.505905 5.404078 3.606016 4.007201 4.652617 8 N 5.305543 5.470406 3.705394 2.860491 3.636319 9 N 2.600030 7.603422 4.753432 4.200944 4.245317 10 N 9.344720 14.553221 11.587060 11.713736 11.622077 11 C 7.256785 5.487676 4.846004 4.597547 5.175919 12 C 5.563031 5.611785 4.974929 3.038496 3.745256 13 C 4.272394 5.825702 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522384 3.618717 2.365658 2.464121 2.521124 16 C 5.018640 2.345366 3.633778 2.788992 2.479987 17 C 6.300568 1.344003 4.096247 4.175561 3.811060 18 C 7.038009 2.371358 3.630932 5.064755 4.817361 19 C 6.694984 3.613777 2.370029 4.878180 4.826636 20 C 5.540085 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800699 2.878961 2.392759 2.686601 22 C 1.770634 6.631850 4.191141 2.863748 2.974102 23 C 1.687803 8.354615 6.612339 4.430531 4.356160 24 C 2.559170 8.494011 6.076748 4.895023 4.861295 25 C 3.990339 9.714176 7.079217 6.353917 6.296956 26 C 4.679363 10.781697 8.433986 7.299579 7.208339 27 C 6.057570 11.954892 9.447632 8.639371 8.540986 28 C 6.762156 12.167153 9.300897 9.130576 9.050609 29 C 6.313046 11.238862 8.095984 8.401493 8.350944 30 C 5.004747 9.986158 6.894715 7.018372 6.983735 31 C 8.186201 13.474014 10.544459 10.555084 10.467966 32 H 8.300987 5.779270 5.417502 5.614786 6.131397 33 H 5.001398 5.995317 5.572368 2.734257 3.438096 34 H 4.727600 2.553019 4.533193 2.444446 1.976826 35 H 8.020775 2.594916 4.540035 6.106414 5.794828 36 H 3.758284 6.093418 2.210763 3.374654 3.651013 37 H 2.421034 9.118048 7.680090 5.202409 5.082694 38 H 4.390400 10.814086 8.819980 7.142775 7.036679 39 H 6.744478 12.806756 10.474550 9.422758 9.307683 40 H 7.148226 11.600365 8.227370 9.033905 8.997069 41 H 4.957533 9.324385 5.952472 6.588792 6.587574 42 H 4.934995 6.228733 2.323989 3.301758 4.061691 43 H 3.925803 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936729 6.036995 0.000000 10 N 15.566910 14.363833 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800281 14.323521 13 C 3.592200 2.428422 1.439835 4.682739 12.120110 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482753 3.303575 2.947891 4.632057 12.041647 16 C 4.460833 3.850180 3.559751 5.553124 12.877651 17 C 5.168096 4.472751 4.548736 6.587308 13.652079 18 C 5.874856 4.697145 5.042509 6.827109 13.622807 19 C 5.850639 4.224814 4.600174 6.120064 12.869218 20 C 5.188316 3.491722 3.579601 5.030909 12.095725 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743593 5.842391 4.855290 1.339705 8.896608 23 C 8.468267 7.977298 6.822884 2.304714 7.768962 24 C 8.874417 8.025368 7.009407 1.339942 6.856458 25 C 10.296608 9.332822 8.372383 2.436479 5.385724 26 C 11.293263 10.499682 9.459114 3.716077 4.829116 27 C 12.611851 11.721021 10.725844 4.856804 3.506407 28 C 13.018559 11.903400 11.024834 5.057465 2.591648 29 C 12.171318 10.893767 10.114245 4.212882 3.509397 30 C 10.802090 9.572599 8.763563 2.828320 4.830575 31 C 14.422430 13.254439 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590619 14.018037 34 H 4.273091 4.208271 3.682800 5.762721 13.110045 35 H 6.717333 5.604427 6.058031 7.738757 14.268336 36 H 6.273224 4.753296 4.178666 2.555611 9.722329 37 H 9.186768 8.875795 7.669466 3.341785 7.708452 38 H 11.140482 10.560484 9.434451 4.075710 5.628158 39 H 13.410431 12.627169 11.584118 5.820760 3.487140 40 H 12.669051 11.238289 10.564781 4.851117 3.491907 41 H 10.206129 8.824243 8.120639 2.463809 5.650243 42 H 4.203646 2.493001 2.050390 4.788152 11.993891 43 H 3.979198 3.228329 2.077160 4.580770 11.845926 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769197 2.560646 1.565626 0.000000 16 C 4.336268 3.964777 3.592622 2.567064 1.398178 17 C 4.834106 4.965837 4.735894 3.838490 2.399875 18 C 5.235233 5.726548 5.119212 4.367540 2.801926 19 C 5.061123 5.558021 4.437912 3.854396 2.415104 20 C 4.524976 4.648132 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498230 1.475729 2.421499 22 C 6.833608 5.524920 3.579625 2.567754 3.604820 23 C 8.826896 7.186664 5.644177 4.730534 5.829260 24 C 9.026533 7.612851 5.691736 4.790217 5.745885 25 C 10.389374 9.037844 7.010302 6.158537 7.019351 26 C 11.499003 10.007396 8.130664 7.293085 8.227595 27 C 12.764274 11.329785 9.365492 8.552040 9.422509 28 C 13.027498 11.768286 9.623059 8.834984 9.575101 29 C 12.065710 10.962965 8.703051 7.930819 8.565213 30 C 10.722710 9.592780 7.362327 6.557844 7.235482 31 C 14.400746 13.176114 10.995094 10.229279 10.928556 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369255 4.163680 34 H 4.479264 3.732660 3.827615 2.795287 2.180165 35 H 6.035850 6.692014 6.195917 5.450901 3.885735 36 H 5.947996 5.250823 2.899896 2.193614 2.666095 37 H 9.653505 7.905125 6.556426 5.676224 6.790749 38 H 11.473026 9.843376 8.175121 7.340162 8.366429 39 H 13.633147 12.115719 10.247174 9.440240 10.354455 40 H 12.455260 11.502723 9.154362 8.424731 8.937770 41 H 10.015816 9.048027 6.724767 5.945216 6.499978 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671888 4.971233 4.254829 2.987007 22 C 4.474720 5.641985 6.060798 5.459848 4.277187 23 C 6.408365 7.592681 8.189992 7.755536 6.643752 24 C 6.517564 7.594728 7.959692 7.358782 6.286145 25 C 7.820589 8.806842 9.050460 8.391015 7.397354 26 C 8.938058 9.958846 10.296412 9.707904 8.707708 27 C 10.162488 11.119400 11.365116 10.734039 9.790836 28 C 10.402677 11.258926 11.333006 10.608560 9.745579 29 C 9.466579 10.260257 10.219288 9.422576 8.599483 30 C 8.142523 8.994669 9.022575 8.242521 7.350125 31 C 11.761754 12.569329 12.581609 11.838766 11.028556 32 H 4.991599 5.228974 5.482445 5.380887 5.081686 33 H 4.291657 5.436354 6.344415 6.226955 5.233997 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855712 4.843335 3.890896 2.681398 37 H 7.263546 8.452240 9.128733 8.766447 7.671525 38 H 8.980451 10.069300 10.546049 10.045951 9.003869 39 H 11.042406 12.022505 12.328948 11.741174 10.787889 40 H 9.885428 10.581967 10.399945 9.539194 8.805973 41 H 7.480657 8.266141 8.179962 7.324980 6.469242 42 H 4.063394 5.019997 5.105653 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730217 3.019367 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470041 5.545691 4.968257 3.756249 2.421082 30 C 5.104430 4.161588 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863203 10.017688 11.360722 33 H 4.654355 5.288861 6.638592 7.237686 8.683234 34 H 3.870426 4.582640 6.218843 6.559051 7.926905 35 H 6.000511 7.045096 9.117850 8.853714 9.880129 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210315 4.846663 2.714177 2.746280 2.166531 39 H 8.159176 6.876607 5.058826 4.653252 3.404733 40 H 6.950266 6.187129 5.913883 4.624603 3.405423 41 H 4.471481 3.770237 4.065595 2.666618 2.148207 42 H 2.699242 3.903703 6.116553 5.923466 7.116791 43 H 2.778300 3.507889 5.245295 5.415557 6.729256 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502045 13.750761 13.965155 12.959520 11.631005 33 H 9.539224 10.890028 11.444711 10.749477 9.379871 34 H 8.928896 10.209132 10.590510 9.768201 8.424145 35 H 11.120478 12.141333 12.055468 10.926484 9.786671 36 H 6.254571 7.324994 7.311833 6.218240 4.919962 37 H 2.887105 4.220480 5.268555 5.306239 4.316677 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322994 9.471826 9.578285 8.555817 7.269467 43 H 7.741908 8.990981 9.345486 8.531633 7.206633 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863400 4.163150 0.000000 34 H 11.976614 5.207885 3.833235 0.000000 35 H 13.259134 6.136641 7.331232 4.263732 0.000000 36 H 8.628511 6.780578 5.431961 4.510083 5.818981 37 H 6.600412 10.705363 7.251568 6.964306 10.039981 38 H 4.577451 12.506198 9.271482 8.840964 11.399315 39 H 2.671262 14.638917 11.610167 11.020549 13.105573 40 H 2.674189 13.298598 11.376393 10.287842 11.048672 41 H 4.595639 10.878347 8.946769 7.876833 8.932124 42 H 10.900768 4.582655 3.831870 4.532571 6.144571 43 H 10.719467 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611535 2.214942 0.000000 39 H 8.327160 4.663532 2.452276 0.000000 40 H 6.540512 6.331598 4.959713 4.304058 0.000000 41 H 4.107979 4.799472 4.300900 4.958593 2.480097 42 H 2.674047 7.092487 8.497854 10.406818 8.890732 43 H 3.320305 6.076496 7.705924 9.815252 9.060310 41 42 43 41 H 0.000000 42 H 6.525487 0.000000 43 H 6.688708 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940409292 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2155. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3273 3177. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2155. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3160 3038. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000848 0.000000092 0.000000246 2 9 -0.000001180 -0.000001342 0.000000599 3 9 -0.000001223 0.000000020 -0.000000453 4 8 0.000000077 -0.000000024 0.000000055 5 1 0.000000101 -0.000000325 0.000000290 6 7 -0.000000764 0.000000298 -0.000000524 7 7 -0.000001169 0.000000310 -0.000000683 8 7 -0.000000675 0.000000393 -0.000000539 9 7 0.000000379 0.000000131 0.000000056 10 7 0.000001597 0.000000323 0.000000336 11 6 -0.000001208 0.000000267 -0.000000665 12 6 -0.000000444 0.000000371 -0.000000445 13 6 -0.000000462 0.000000435 -0.000000522 14 6 -0.000000321 0.000000028 -0.000000162 15 6 -0.000000791 -0.000000357 -0.000000042 16 6 -0.000000773 -0.000000688 0.000000242 17 6 -0.000001194 -0.000000998 0.000000344 18 6 -0.000001609 -0.000001031 0.000000197 19 6 -0.000001633 -0.000000711 -0.000000102 20 6 -0.000001231 -0.000000356 -0.000000195 21 6 -0.000000167 0.000000076 -0.000000120 22 6 0.000000295 0.000000089 0.000000047 23 6 0.000001172 0.000000145 0.000000328 24 6 0.000000868 0.000000156 0.000000193 25 6 0.000001029 0.000000195 0.000000238 26 6 0.000001539 0.000000257 0.000000381 27 6 0.000001687 0.000000272 0.000000406 28 6 0.000001324 0.000000258 0.000000282 29 6 0.000000815 0.000000217 0.000000133 30 6 0.000000669 0.000000173 0.000000113 31 6 0.000001461 0.000000314 0.000000356 32 1 -0.000001565 0.000000217 -0.000000755 33 1 -0.000000041 0.000000393 -0.000000319 34 1 -0.000000467 -0.000000698 0.000000366 35 1 -0.000001894 -0.000001321 0.000000303 36 1 -0.000000464 0.000000104 -0.000000247 37 1 0.000001574 0.000000168 0.000000460 38 1 0.000001821 0.000000275 0.000000473 39 1 0.000002076 0.000000336 0.000000525 40 1 0.000000533 0.000000193 0.000000058 41 1 0.000000278 0.000000129 0.000000007 42 1 -0.000000744 0.000000530 -0.000000685 43 1 -0.000000125 0.000000687 -0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000006 Search for a local minimum. Step number 104 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 104 DE= -3.64D-12 DEPred=-5.28D-12 R= 6.89D-01 Trust test= 6.89D-01 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 Eigenvalues --- 0.00073 0.00272 0.00401 0.00476 0.00643 Eigenvalues --- 0.01152 0.01511 0.01584 0.01696 0.01804 Eigenvalues --- 0.01833 0.01856 0.01986 0.02060 0.02075 Eigenvalues --- 0.02099 0.02117 0.02139 0.02147 0.02180 Eigenvalues --- 0.02192 0.02198 0.02212 0.02226 0.02352 Eigenvalues --- 0.02408 0.02488 0.02499 0.02508 0.02539 Eigenvalues --- 0.02663 0.03550 0.04390 0.04773 0.05049 Eigenvalues --- 0.05532 0.06320 0.06573 0.07092 0.07324 Eigenvalues --- 0.07772 0.08383 0.09364 0.11983 0.12757 Eigenvalues --- 0.15273 0.15734 0.15833 0.15952 0.15958 Eigenvalues --- 0.15994 0.16006 0.16009 0.16046 0.16156 Eigenvalues --- 0.16238 0.16469 0.18812 0.21030 0.22038 Eigenvalues --- 0.22665 0.22976 0.23039 0.23607 0.23718 Eigenvalues --- 0.23872 0.24292 0.24773 0.24836 0.24961 Eigenvalues --- 0.25053 0.25290 0.25749 0.25899 0.26350 Eigenvalues --- 0.27495 0.29149 0.32227 0.33684 0.34329 Eigenvalues --- 0.34397 0.34777 0.34976 0.35234 0.35333 Eigenvalues --- 0.35370 0.35405 0.35451 0.35582 0.35764 Eigenvalues --- 0.35837 0.35994 0.36267 0.36805 0.40312 Eigenvalues --- 0.40816 0.40969 0.41331 0.42049 0.42498 Eigenvalues --- 0.43393 0.44424 0.44825 0.45628 0.45907 Eigenvalues --- 0.46460 0.46667 0.46809 0.47529 0.48949 Eigenvalues --- 0.49560 0.51193 0.51711 0.52369 0.52459 Eigenvalues --- 0.53719 0.54432 0.55313 0.56150 0.57092 Eigenvalues --- 0.60168 0.67211 1.27010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-5.50636842D-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= 7.25745917D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 -0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 -0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 -0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 -0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 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2.09331 A64 2.09611 -0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00000 -0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 0.00000 0.00000 -0.00000 -0.00000 0.00259 D9 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D10 -0.00543 -0.00000 0.00000 0.00000 0.00000 -0.00543 D11 3.13668 -0.00000 0.00000 0.00000 0.00000 3.13668 D12 -0.00462 -0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10613 -0.00000 0.00000 -0.00000 -0.00000 -3.10613 D14 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D15 -3.13328 0.00000 0.00000 -0.00000 -0.00000 -3.13328 D16 0.00668 0.00000 0.00000 -0.00000 -0.00000 0.00668 D17 -3.13540 0.00000 0.00000 -0.00000 -0.00000 -3.13540 D18 3.10391 0.00000 0.00000 0.00000 0.00000 3.10391 D19 -0.03817 0.00000 0.00000 0.00000 0.00000 -0.03817 D20 1.78261 0.00000 0.00000 0.00000 0.00000 1.78261 D21 -0.33255 0.00000 0.00000 0.00000 0.00000 -0.33255 D22 -2.41130 0.00000 0.00000 0.00000 0.00000 -2.41130 D23 -1.31030 0.00000 0.00000 0.00000 0.00000 -1.31030 D24 2.85773 0.00000 0.00000 0.00000 0.00000 2.85773 D25 0.77898 0.00000 0.00000 0.00000 0.00000 0.77898 D26 0.00948 0.00000 0.00000 0.00000 0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 -0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 0.00000 0.00000 -0.00000 -0.00000 -3.07158 D38 1.16781 -0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 -0.00000 0.00000 -0.00000 -0.00000 -0.04701 D40 -3.12787 0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08430 -0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 -0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 -0.00000 0.00000 -0.00000 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0.00002 0.00002 0.07059 D82 -3.07085 0.00000 0.00000 0.00002 0.00002 -3.07083 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00000 0.00000 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00257 D86 -3.13375 0.00000 0.00000 0.00000 0.00000 -3.13375 D87 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.384520D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196437 5.350187 7.723158 2 9 0 -0.349430 7.412048 1.489259 3 9 0 2.971406 10.154755 4.811137 4 8 0 2.745304 5.923762 5.047992 5 1 0 1.798615 5.737172 4.995726 6 7 0 5.143333 6.097603 1.608034 7 7 0 4.904029 8.155712 2.515016 8 7 0 4.750547 7.200101 3.456650 9 7 0 1.891737 7.720059 8.748353 10 7 0 -0.117096 9.163167 15.934890 11 6 0 5.137812 7.444165 1.428362 12 6 0 4.891385 5.983088 2.897813 13 6 0 4.430253 7.545448 4.817264 14 6 0 2.935058 7.315247 5.140263 15 6 0 2.024676 8.095441 4.133443 16 6 0 1.202129 7.392423 3.247958 17 6 0 0.435222 8.101056 2.335389 18 6 0 0.406707 9.497959 2.326261 19 6 0 1.253131 10.175423 3.178917 20 6 0 2.059726 9.487345 4.041066 21 6 0 2.584423 7.837526 6.475200 22 6 0 2.216598 7.116235 7.597410 23 6 0 1.753629 5.498228 9.345097 24 6 0 1.639252 6.840777 9.727413 25 6 0 1.264652 7.316666 11.067938 26 6 0 1.062257 6.429264 12.132883 27 6 0 0.706645 6.900058 13.386424 28 6 0 0.548781 8.276649 13.592384 29 6 0 0.751068 9.173223 12.534587 30 6 0 1.105973 8.692031 11.285526 31 6 0 0.181534 8.766089 14.884560 32 1 0 5.317196 7.915497 0.471510 33 1 0 4.802878 5.067295 3.464007 34 1 0 1.185816 6.309778 3.205629 35 1 0 -0.324345 9.998868 1.692540 36 1 0 2.602149 8.914918 6.603878 37 1 0 1.589009 4.616061 9.948803 38 1 0 1.185122 5.360344 11.995482 39 1 0 0.551940 6.208745 14.207485 40 1 0 0.628555 10.238484 12.697435 41 1 0 1.264156 9.377132 10.460257 42 1 0 4.686268 8.593305 4.959631 43 1 0 5.020463 6.926666 5.497966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042315 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790476 4.945397 4.243645 0.000000 5 H 2.783326 4.440115 4.574337 0.966317 0.000000 6 N 6.829171 5.649099 5.606926 4.196913 4.774255 7 N 6.505903 5.404076 3.606020 4.007201 4.652618 8 N 5.305540 5.470403 3.705396 2.860491 3.636320 9 N 2.600030 7.603430 4.753431 4.200944 4.245318 10 N 9.344719 14.553234 11.587061 11.713736 11.622078 11 C 7.256783 5.487673 4.846007 4.597547 5.175920 12 C 5.563027 5.611781 4.974931 3.038495 3.745256 13 C 4.272391 5.825700 2.989441 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522386 3.618717 2.365658 2.464122 2.521125 16 C 5.018644 2.345366 3.633778 2.788992 2.479989 17 C 6.300573 1.344003 4.096247 4.175561 3.811061 18 C 7.038014 2.371358 3.630932 5.064755 4.817362 19 C 6.694987 3.613777 2.370029 4.878180 4.826637 20 C 5.540087 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800701 2.878961 2.392759 2.686601 22 C 1.770634 6.631856 4.191140 2.863748 2.974102 23 C 1.687803 8.354624 6.612338 4.430531 4.356161 24 C 2.559170 8.494021 6.076748 4.895023 4.861297 25 C 3.990339 9.714187 7.079217 6.353916 6.296957 26 C 4.679363 10.781718 8.433985 7.299579 7.208344 27 C 6.057570 11.954913 9.447632 8.639370 8.540990 28 C 6.762156 12.167166 9.300897 9.130576 9.050610 29 C 6.313045 11.238865 8.095986 8.401492 8.350942 30 C 5.004747 9.986160 6.894717 7.018372 6.983733 31 C 8.186201 13.474028 10.544460 10.555084 10.467966 32 H 8.300985 5.779267 5.417506 5.614786 6.131399 33 H 5.001393 5.995312 5.572369 2.734256 3.438094 34 H 4.727604 2.553019 4.533193 2.444445 1.976828 35 H 8.020781 2.594916 4.540035 6.106414 5.794830 36 H 3.758284 6.093420 2.210762 3.374653 3.651013 37 H 2.421034 9.118058 7.680090 5.202408 5.082696 38 H 4.390400 10.814113 8.819978 7.142774 7.036686 39 H 6.744478 12.806782 10.474549 9.422758 9.307690 40 H 7.148226 11.600362 8.227373 9.033904 8.997065 41 H 4.957533 9.324377 5.952475 6.588791 6.587568 42 H 4.934993 6.228732 2.323990 3.301758 4.061692 43 H 3.925798 6.718711 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011829 6.936728 6.036993 0.000000 10 N 15.566908 14.363833 13.537136 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012203 15.524445 12 C 1.319137 2.206125 1.346571 6.800278 14.323518 13 C 3.592200 2.428422 1.439835 4.682736 12.120108 14 C 4.340021 3.387500 2.478672 3.777659 11.369011 15 C 4.482753 3.303575 2.947890 4.632060 12.041652 16 C 4.460830 3.850179 3.559749 5.553130 12.877660 17 C 5.168093 4.472750 4.548734 6.587315 13.652090 18 C 5.874853 4.697144 5.042507 6.827116 13.622820 19 C 5.850638 4.224814 4.600174 6.120070 12.869228 20 C 5.188317 3.491724 3.579601 5.030912 12.095730 21 C 5.767553 4.600530 3.769622 2.379251 9.926795 22 C 6.743591 5.842391 4.855288 1.339705 8.896608 23 C 8.468264 7.977296 6.822880 2.304714 7.768962 24 C 8.874414 8.025366 7.009404 1.339942 6.856458 25 C 10.296605 9.332820 8.372380 2.436479 5.385724 26 C 11.293256 10.499676 9.459106 3.716077 4.829116 27 C 12.611844 11.721016 10.725837 4.856803 3.506407 28 C 13.018556 11.903398 11.024831 5.057465 2.591648 29 C 12.171319 10.893770 10.114247 4.212882 3.509397 30 C 10.802092 9.572602 8.763565 2.828321 4.830575 31 C 14.422428 13.254438 12.406664 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590616 14.018032 34 H 4.273087 4.208269 3.682797 5.762726 13.110053 35 H 6.717329 5.604425 6.058028 7.738766 14.268353 36 H 6.273224 4.753298 4.178667 2.555612 9.722330 37 H 9.186764 8.875793 7.669462 3.341785 7.708450 38 H 11.140470 10.560473 9.434438 4.075709 5.628158 39 H 13.410422 12.627161 11.584107 5.820760 3.487140 40 H 12.669055 11.238296 10.564786 4.851118 3.491907 41 H 10.206135 8.824251 8.120647 2.463811 5.650243 42 H 4.203646 2.493000 2.050390 4.788150 11.993888 43 H 3.979198 3.228329 2.077160 4.580766 11.845920 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769196 2.560645 1.565626 0.000000 16 C 4.336266 3.964774 3.592620 2.567064 1.398178 17 C 4.834104 4.965833 4.735893 3.838490 2.399875 18 C 5.235231 5.726546 5.119211 4.367540 2.801926 19 C 5.061123 5.558020 4.437911 3.854396 2.415104 20 C 4.524977 4.648132 3.161146 2.586977 1.395405 21 C 5.669666 4.643136 2.498230 1.475729 2.421500 22 C 6.833607 5.524918 3.579623 2.567754 3.604823 23 C 8.826894 7.186659 5.644173 4.730534 5.829264 24 C 9.026531 7.612847 5.691732 4.790217 5.745889 25 C 10.389372 9.037841 7.010299 6.158537 7.019355 26 C 11.498997 10.007388 8.130654 7.293084 8.227602 27 C 12.764268 11.329777 9.365484 8.552039 9.422516 28 C 13.027497 11.768283 9.623056 8.834984 9.575106 29 C 12.065712 10.962965 8.703053 7.930820 8.565215 30 C 10.722713 9.592781 7.362330 6.557845 7.235484 31 C 14.400744 13.176111 10.995091 10.229279 10.928561 32 H 1.081618 3.130889 4.450751 5.275618 4.927760 33 H 3.147307 1.080318 2.848051 3.369254 4.163678 34 H 4.479261 3.732656 3.827613 2.795286 2.180165 35 H 6.035847 6.692011 6.195916 5.450901 3.885736 36 H 5.947997 5.250823 2.899897 2.193614 2.666096 37 H 9.653502 7.905120 6.556423 5.676223 6.790752 38 H 11.473016 9.843362 8.175107 7.340160 8.366437 39 H 13.633139 12.115709 10.247163 9.440239 10.354463 40 H 12.455266 11.502726 9.154368 8.424733 8.937771 41 H 10.015823 9.048032 6.724776 5.945218 6.499977 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538918 4.671890 4.971236 4.254831 2.987008 22 C 4.474724 5.641990 6.060803 5.459852 4.277190 23 C 6.408371 7.592688 8.190000 7.755541 6.643755 24 C 6.517571 7.594737 7.959701 7.358788 6.286149 25 C 7.820596 8.806852 9.050471 8.391023 7.397358 26 C 8.938071 9.958863 10.296430 9.707916 8.707715 27 C 10.162500 11.119418 11.365133 10.734051 9.790842 28 C 10.402685 11.258937 11.333018 10.608569 9.745584 29 C 9.466582 10.260261 10.219293 9.422581 8.599486 30 C 8.142525 8.994671 9.022578 8.242525 7.350127 31 C 11.761763 12.569341 12.581622 11.838776 11.028561 32 H 4.991598 5.228972 5.482444 5.380887 5.081687 33 H 4.291653 5.436350 6.344412 6.226954 5.233996 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142868 1.089472 2.174608 3.385414 36 H 3.942112 4.855713 4.843337 3.890897 2.681399 37 H 7.263552 8.452248 9.128742 8.766452 7.671528 38 H 8.980468 10.069322 10.546071 10.045966 9.003877 39 H 11.042421 12.022526 12.328970 11.741189 10.787896 40 H 9.885427 10.581965 10.399945 9.539196 8.805975 41 H 7.480653 8.266135 8.179958 7.324978 6.469242 42 H 4.063393 5.019995 5.105652 4.178573 2.922634 43 H 4.456359 5.692585 6.161007 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025741 4.730216 3.019366 2.507698 1.400912 27 C 7.222874 5.986599 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216390 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421082 30 C 5.104432 4.161588 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596850 7.812233 9.863201 10.017687 11.360721 33 H 4.654353 5.288858 6.638587 7.237681 8.683229 34 H 3.870428 4.582644 6.218849 6.559057 7.926912 35 H 6.000514 7.045102 9.117859 8.853725 9.880142 36 H 1.085194 2.090697 4.461842 3.871138 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210312 4.846662 2.714177 2.746279 2.166531 39 H 8.159175 6.876607 5.058825 4.653252 3.404733 40 H 6.950268 6.187130 5.913882 4.624603 3.405423 41 H 4.471484 3.770238 4.065595 2.666618 2.148207 42 H 2.699242 3.903701 6.116549 5.923463 7.116788 43 H 2.778299 3.507885 5.245288 5.415550 6.729249 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502040 13.750756 13.965154 12.959523 11.631008 33 H 9.539214 10.890018 11.444706 10.749476 9.379871 34 H 8.928908 10.209144 10.590518 9.768203 8.424146 35 H 11.120499 12.141355 12.055483 10.926490 9.786675 36 H 6.254569 7.324993 7.311834 6.218242 4.919964 37 H 2.887105 4.220479 5.268554 5.306237 4.316675 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409747 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322984 9.471817 9.578282 8.555821 7.269471 43 H 7.741894 8.990967 9.345479 8.531634 7.206635 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863395 4.163150 0.000000 34 H 11.976622 5.207883 3.833230 0.000000 35 H 13.259150 6.136638 7.331229 4.263732 0.000000 36 H 8.628512 6.780580 5.431961 4.510084 5.818983 37 H 6.600410 10.705361 7.251562 6.964312 10.039991 38 H 4.577451 12.506190 9.271467 8.840981 11.399342 39 H 2.671262 14.638910 11.610155 11.020565 13.105601 40 H 2.674189 13.298604 11.376395 10.287841 11.048672 41 H 4.595639 10.878354 8.946774 7.876828 8.932120 42 H 10.900766 4.582654 3.831871 4.532569 6.144569 43 H 10.719461 5.131384 2.764344 4.509975 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611532 2.214944 0.000000 39 H 8.327159 4.663531 2.452277 0.000000 40 H 6.540515 6.331595 4.959713 4.304059 0.000000 41 H 4.107983 4.799470 4.300900 4.958593 2.480097 42 H 2.674048 7.092484 8.497839 10.406805 8.890740 43 H 3.320305 6.076490 7.705901 9.815234 9.060317 41 42 43 41 H 0.000000 42 H 6.525498 0.000000 43 H 6.688718 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169518 0.0584899 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4939218550 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000019 0.000011 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 925. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1913 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2873. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2445 2221. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000853 0.000000132 0.000000267 2 9 -0.000001194 -0.000001357 0.000000577 3 9 -0.000001244 -0.000000012 -0.000000485 4 8 0.000000093 0.000000002 0.000000049 5 1 0.000000081 -0.000000326 0.000000291 6 7 -0.000000751 0.000000310 -0.000000543 7 7 -0.000001174 0.000000304 -0.000000686 8 7 -0.000000659 0.000000376 -0.000000565 9 7 0.000000395 0.000000110 0.000000020 10 7 0.000001600 0.000000326 0.000000332 11 6 -0.000001216 0.000000273 -0.000000679 12 6 -0.000000454 0.000000384 -0.000000396 13 6 -0.000000487 0.000000421 -0.000000495 14 6 -0.000000319 0.000000035 -0.000000158 15 6 -0.000000745 -0.000000405 0.000000035 16 6 -0.000000781 -0.000000691 0.000000232 17 6 -0.000001188 -0.000001006 0.000000342 18 6 -0.000001595 -0.000001052 0.000000177 19 6 -0.000001642 -0.000000640 -0.000000091 20 6 -0.000001198 -0.000000335 -0.000000156 21 6 -0.000000181 0.000000083 -0.000000165 22 6 0.000000277 0.000000075 0.000000067 23 6 0.000001182 0.000000151 0.000000287 24 6 0.000000856 0.000000155 0.000000246 25 6 0.000001029 0.000000215 0.000000222 26 6 0.000001533 0.000000265 0.000000365 27 6 0.000001669 0.000000312 0.000000416 28 6 0.000001330 0.000000248 0.000000274 29 6 0.000000820 0.000000201 0.000000167 30 6 0.000000685 0.000000142 0.000000105 31 6 0.000001458 0.000000307 0.000000348 32 1 -0.000001565 0.000000217 -0.000000764 33 1 -0.000000040 0.000000395 -0.000000321 34 1 -0.000000476 -0.000000705 0.000000364 35 1 -0.000001918 -0.000001313 0.000000306 36 1 -0.000000463 0.000000097 -0.000000242 37 1 0.000001571 0.000000165 0.000000461 38 1 0.000001813 0.000000268 0.000000471 39 1 0.000002069 0.000000334 0.000000522 40 1 0.000000540 0.000000192 0.000000059 41 1 0.000000286 0.000000132 0.000000008 42 1 -0.000000736 0.000000532 -0.000000689 43 1 -0.000000116 0.000000683 -0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000013 Search for a local minimum. Step number 105 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 105 Trust test= 0.00D+00 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 Eigenvalues --- 0.00072 0.00273 0.00399 0.00474 0.00639 Eigenvalues --- 0.01155 0.01513 0.01584 0.01696 0.01804 Eigenvalues --- 0.01815 0.01847 0.01983 0.02058 0.02075 Eigenvalues --- 0.02093 0.02119 0.02139 0.02147 0.02181 Eigenvalues --- 0.02191 0.02199 0.02212 0.02226 0.02363 Eigenvalues --- 0.02411 0.02487 0.02499 0.02509 0.02540 Eigenvalues --- 0.02651 0.03551 0.04397 0.04780 0.05050 Eigenvalues --- 0.05529 0.06304 0.06570 0.07141 0.07312 Eigenvalues --- 0.07781 0.08375 0.09354 0.12143 0.12750 Eigenvalues --- 0.15256 0.15728 0.15819 0.15953 0.15957 Eigenvalues --- 0.15994 0.16006 0.16009 0.16046 0.16157 Eigenvalues --- 0.16244 0.16471 0.18843 0.21025 0.22038 Eigenvalues --- 0.22666 0.22957 0.23033 0.23597 0.23694 Eigenvalues --- 0.23857 0.24291 0.24774 0.24832 0.24954 Eigenvalues --- 0.25051 0.25295 0.25766 0.25896 0.26363 Eigenvalues --- 0.27505 0.29145 0.32210 0.33694 0.34321 Eigenvalues --- 0.34404 0.34774 0.34976 0.35233 0.35333 Eigenvalues --- 0.35369 0.35402 0.35451 0.35582 0.35761 Eigenvalues --- 0.35836 0.35993 0.36258 0.36745 0.40293 Eigenvalues --- 0.40807 0.40964 0.41369 0.42035 0.42498 Eigenvalues --- 0.43405 0.44423 0.44813 0.45625 0.45909 Eigenvalues --- 0.46444 0.46666 0.46795 0.47546 0.48958 Eigenvalues --- 0.49552 0.51144 0.51703 0.52376 0.52468 Eigenvalues --- 0.53730 0.54389 0.55298 0.56150 0.57096 Eigenvalues --- 0.60199 0.67433 1.27000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.34432969D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.19968993D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 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A45 2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 -0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94745 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 0.00000 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-3.10828 -0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09827 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 -0.00000 0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08473 D72 -3.11445 0.00000 0.00000 0.00001 0.00001 -3.11445 D73 -3.06971 -0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 0.00000 0.00000 -0.00001 -0.00001 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 -3.08218 -0.00000 0.00000 -0.00005 -0.00005 -3.08223 D80 0.05959 -0.00000 0.00000 -0.00005 -0.00005 0.05954 D81 0.07059 -0.00000 0.00000 -0.00005 -0.00005 0.07053 D82 -3.07083 -0.00000 0.00000 -0.00005 -0.00005 -3.07088 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D85 0.00257 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00001 -0.00001 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D88 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 0.00000 0.00000 0.00000 0.00000 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.487149D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196456 5.350186 7.723162 2 9 0 -0.349444 7.412023 1.489284 3 9 0 2.971400 10.154753 4.811132 4 8 0 2.745326 5.923760 5.047995 5 1 0 1.798638 5.737162 4.995731 6 7 0 5.143336 6.097620 1.608022 7 7 0 4.904020 8.155727 2.515007 8 7 0 4.750551 7.200114 3.456642 9 7 0 1.891745 7.720057 8.748353 10 7 0 -0.117111 9.163175 15.934881 11 6 0 5.137802 7.444182 1.428351 12 6 0 4.891396 5.983103 2.897803 13 6 0 4.430262 7.545457 4.817258 14 6 0 2.935070 7.315246 5.140265 15 6 0 2.024677 8.095433 4.133449 16 6 0 1.202127 7.392409 3.247972 17 6 0 0.435209 8.101036 2.335406 18 6 0 0.406686 9.497939 2.326278 19 6 0 1.253112 10.175410 3.178927 20 6 0 2.059718 9.487337 4.041070 21 6 0 2.584435 7.837524 6.475202 22 6 0 2.216612 7.116233 7.597412 23 6 0 1.753642 5.498227 9.345098 24 6 0 1.639258 6.840775 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062197 6.429261 12.132867 27 6 0 0.706581 6.900057 13.386406 28 6 0 0.548773 8.276653 13.592378 29 6 0 0.751120 9.173230 12.534595 30 6 0 1.106028 8.692035 11.285536 31 6 0 0.181523 8.766096 14.884552 32 1 0 5.317178 7.915517 0.471499 33 1 0 4.802898 5.067308 3.463997 34 1 0 1.185820 6.309763 3.205643 35 1 0 -0.324375 9.998843 1.692563 36 1 0 2.602159 8.914916 6.603879 37 1 0 1.589026 4.616058 9.948806 38 1 0 1.185012 5.360338 11.995457 39 1 0 0.551828 6.208743 14.207457 40 1 0 0.628652 10.238495 12.697452 41 1 0 1.264257 9.377138 10.460277 42 1 0 4.686271 8.593315 4.959625 43 1 0 5.020479 6.926679 5.497957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042302 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783324 4.440111 4.574337 0.966317 0.000000 6 N 6.829179 5.649105 5.606920 4.196915 4.774254 7 N 6.505908 5.404081 3.606012 4.007202 4.652617 8 N 5.305547 5.470408 3.705391 2.860492 3.636319 9 N 2.600030 7.603414 4.753432 4.200944 4.245317 10 N 9.344721 14.553206 11.587058 11.713737 11.622076 11 C 7.256789 5.487679 4.845999 4.597548 5.175919 12 C 5.563036 5.611786 4.974926 3.038497 3.745256 13 C 4.272398 5.825703 2.989439 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522381 3.618717 2.365658 2.464122 2.521124 16 C 5.018635 2.345366 3.633778 2.788992 2.479986 17 C 6.300562 1.344003 4.096247 4.175561 3.811058 18 C 7.038004 2.371358 3.630932 5.064755 4.817360 19 C 6.694980 3.613777 2.370029 4.878181 4.826636 20 C 5.540083 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800696 2.878962 2.392759 2.686602 22 C 1.770633 6.631845 4.191141 2.863748 2.974102 23 C 1.687803 8.354604 6.612339 4.430532 4.356158 24 C 2.559170 8.494000 6.076749 4.895023 4.861294 25 C 3.990340 9.714164 7.079217 6.353917 6.296955 26 C 4.679364 10.781670 8.433988 7.299579 7.208333 27 C 6.057571 11.954866 9.447633 8.639371 8.540980 28 C 6.762157 12.167139 9.300895 9.130576 9.050609 29 C 6.313046 11.238861 8.095981 8.401493 8.350948 30 C 5.004747 9.986160 6.894712 7.018372 6.983740 31 C 8.186202 13.473999 10.544457 10.555085 10.467965 32 H 8.300990 5.779273 5.417497 5.614787 6.131397 33 H 5.001405 5.995316 5.572366 2.734258 3.438095 34 H 4.727595 2.553018 4.533193 2.444447 1.976824 35 H 8.020769 2.594916 4.540035 6.106414 5.794827 36 H 3.758283 6.093417 2.210763 3.374654 3.651014 37 H 2.421034 9.118037 7.680090 5.202408 5.082692 38 H 4.390401 10.814049 8.819984 7.142776 7.036668 39 H 6.744479 12.806721 10.474552 9.422759 9.307675 40 H 7.148226 11.600373 8.227364 9.033905 8.997076 41 H 4.957534 9.324400 5.952467 6.588792 6.587583 42 H 4.934998 6.228735 2.323988 3.301758 4.061691 43 H 3.925809 6.718713 3.884703 2.526783 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011833 6.936730 6.036997 0.000000 10 N 15.566914 14.363834 13.537141 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524447 12 C 1.319137 2.206125 1.346571 6.800284 14.323526 13 C 3.592200 2.428422 1.439835 4.682741 12.120113 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482753 3.303575 2.947890 4.632054 12.041641 16 C 4.460834 3.850182 3.559752 5.553119 12.877642 17 C 5.168096 4.472753 4.548737 6.587301 13.652066 18 C 5.874855 4.697145 5.042509 6.827102 13.622794 19 C 5.850637 4.224812 4.600173 6.120059 12.869207 20 C 5.188314 3.491720 3.579599 5.030905 12.095718 21 C 5.767553 4.600529 3.769623 2.379251 9.926794 22 C 6.743595 5.842392 4.855292 1.339705 8.896607 23 C 8.468273 7.977301 6.822889 2.304714 7.768964 24 C 8.874421 8.025370 7.009411 1.339942 6.856459 25 C 10.296612 9.332824 8.372387 2.436479 5.385724 26 C 11.293274 10.499691 9.459126 3.716078 4.829116 27 C 12.611861 11.721029 10.725855 4.856804 3.506407 28 C 13.018563 11.903400 11.024837 5.057464 2.591648 29 C 12.171316 10.893761 10.114241 4.212881 3.509397 30 C 10.802088 9.572593 8.763558 2.828319 4.830575 31 C 14.422434 13.254440 12.406670 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590623 14.018044 34 H 4.273094 4.208274 3.682803 5.762716 13.110037 35 H 6.717332 5.604427 6.058031 7.738749 14.268319 36 H 6.273222 4.753294 4.178665 2.555611 9.722328 37 H 9.186774 8.875798 7.669471 3.341785 7.708454 38 H 11.140499 10.560499 9.434469 4.075712 5.628158 39 H 13.410445 12.627181 11.584132 5.820761 3.487140 40 H 12.669044 11.238278 10.564772 4.851115 3.491907 41 H 10.206121 8.824230 8.120628 2.463807 5.650243 42 H 4.203646 2.493001 2.050390 4.788154 11.993893 43 H 3.979198 3.228329 2.077160 4.580776 11.845933 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175312 3.769196 2.560646 1.565626 0.000000 16 C 4.336270 3.964778 3.592623 2.567064 1.398178 17 C 4.834107 4.965836 4.735895 3.838490 2.399875 18 C 5.235232 5.726547 5.119212 4.367540 2.801926 19 C 5.061120 5.558019 4.437912 3.854396 2.415104 20 C 4.524973 4.648130 3.161146 2.586977 1.395405 21 C 5.669665 4.643138 2.498231 1.475729 2.421498 22 C 6.833609 5.524923 3.579628 2.567754 3.604818 23 C 8.826900 7.186670 5.644182 4.730535 5.829256 24 C 9.026536 7.612856 5.691740 4.790218 5.745881 25 C 10.389376 9.037850 7.010307 6.158537 7.019346 26 C 11.499012 10.007409 8.130676 7.293087 8.227587 27 C 12.764281 11.329796 9.365503 8.552041 9.422501 28 C 13.027499 11.768291 9.623063 8.834984 9.575096 29 C 12.065705 10.962963 8.703047 7.930818 8.565211 30 C 10.722706 9.592777 7.362322 6.557843 7.235481 31 C 14.400747 13.176119 10.995097 10.229278 10.928551 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369255 4.163679 34 H 4.479268 3.732662 3.827616 2.795287 2.180166 35 H 6.035850 6.692013 6.195917 5.450901 3.885735 36 H 5.947994 5.250822 2.899896 2.193614 2.666095 37 H 9.653509 7.905131 6.556431 5.676224 6.790745 38 H 11.473041 9.843395 8.175141 7.340166 8.366418 39 H 13.633158 12.115735 10.247189 9.440242 10.354444 40 H 12.455250 11.502716 9.154352 8.424728 8.937771 41 H 10.015806 9.048018 6.724754 5.945213 6.499982 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381835 1.366510 0.000000 21 C 3.538915 4.671886 4.971231 4.254828 2.987006 22 C 4.474716 5.641980 6.060793 5.459845 4.277185 23 C 6.408358 7.592672 8.189984 7.755530 6.643749 24 C 6.517557 7.594719 7.959684 7.358775 6.286141 25 C 7.820581 8.806832 9.050450 8.391008 7.397349 26 C 8.938042 9.958824 10.296391 9.707890 8.707701 27 C 10.162472 11.119379 11.365094 10.734024 9.790828 28 C 10.402668 11.258914 11.332994 10.608550 9.745573 29 C 9.466578 10.260256 10.219286 9.422573 8.599480 30 C 8.142524 8.994670 9.022575 8.242520 7.350123 31 C 11.761746 12.569317 12.581596 11.838756 11.028550 32 H 4.991601 5.228976 5.482445 5.380884 5.081683 33 H 4.291656 5.436353 6.344414 6.226953 5.233995 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843334 3.890895 2.681398 37 H 7.263539 8.452231 9.128725 8.766441 7.671522 38 H 8.980429 10.069271 10.546021 10.045933 9.003860 39 H 11.042385 12.022477 12.328921 11.741155 10.787879 40 H 9.885432 10.581973 10.399950 9.539196 8.805972 41 H 7.480666 8.266153 8.179974 7.324987 6.469244 42 H 4.063396 5.019998 5.105654 4.178575 2.922635 43 H 4.456361 5.692587 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025744 4.730218 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403821 3.776457 2.420808 28 C 7.415588 6.329919 5.216392 4.264839 2.794077 29 C 6.470039 5.545690 4.968258 3.756249 2.421082 30 C 5.104428 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620882 5.694553 4.223811 32 H 6.596849 7.812234 9.863207 10.017690 11.360724 33 H 4.654356 5.288865 6.638600 7.237692 8.683241 34 H 3.870425 4.582636 6.218836 6.559045 7.926898 35 H 6.000509 7.045090 9.117840 8.853704 9.880116 36 H 1.085194 2.090698 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210318 4.846666 2.714176 2.746280 2.166531 39 H 8.159178 6.876608 5.058826 4.653252 3.404733 40 H 6.950263 6.187128 5.913884 4.624603 3.405423 41 H 4.471477 3.770235 4.065597 2.666618 2.148207 42 H 2.699242 3.903704 6.116557 5.923470 7.116795 43 H 2.778301 3.507893 5.245303 5.415565 6.729264 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502053 13.750767 13.965155 12.959514 11.630999 33 H 9.539239 10.890041 11.444719 10.749477 9.379870 34 H 8.928879 10.209116 10.590503 9.768201 8.424147 35 H 11.120452 12.141307 12.055452 10.926481 9.786671 36 H 6.254572 7.324995 7.311832 6.218237 4.919959 37 H 2.887105 4.220481 5.268558 5.306242 4.316679 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323007 9.471837 9.578287 8.555810 7.269459 43 H 7.741929 8.990999 9.345493 8.531629 7.206628 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863407 4.163150 0.000000 34 H 11.976606 5.207889 3.833236 0.000000 35 H 13.259117 6.136641 7.331231 4.263732 0.000000 36 H 8.628510 6.780576 5.431961 4.510082 5.818979 37 H 6.600414 10.705367 7.251576 6.964298 10.039971 38 H 4.577450 12.506212 9.271504 8.840941 11.399281 39 H 2.671262 14.638926 11.610185 11.020529 13.105540 40 H 2.674189 13.298588 11.376388 10.287848 11.048678 41 H 4.595639 10.878336 8.946762 7.876843 8.932138 42 H 10.900770 4.582655 3.831870 4.532573 6.144572 43 H 10.719474 5.131384 2.764343 4.509978 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611539 2.214940 0.000000 39 H 8.327162 4.663532 2.452276 0.000000 40 H 6.540507 6.331601 4.959713 4.304058 0.000000 41 H 4.107973 4.799475 4.300900 4.958593 2.480097 42 H 2.674046 7.092491 8.497876 10.406834 8.890718 43 H 3.320305 6.076504 7.705955 9.815277 9.060299 41 42 43 41 H 0.000000 42 H 6.525468 0.000000 43 H 6.688691 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169514 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941826955 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000047 -0.000027 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1754. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2104 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3229. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3023 2914. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000829 0.000000097 0.000000244 2 9 -0.000001178 -0.000001343 0.000000593 3 9 -0.000001237 0.000000015 -0.000000456 4 8 0.000000076 -0.000000055 0.000000032 5 1 0.000000117 -0.000000317 0.000000292 6 7 -0.000000795 0.000000280 -0.000000526 7 7 -0.000001170 0.000000320 -0.000000682 8 7 -0.000000679 0.000000378 -0.000000553 9 7 0.000000381 0.000000138 0.000000036 10 7 0.000001590 0.000000330 0.000000350 11 6 -0.000001192 0.000000273 -0.000000644 12 6 -0.000000412 0.000000373 -0.000000444 13 6 -0.000000474 0.000000439 -0.000000517 14 6 -0.000000341 0.000000080 -0.000000126 15 6 -0.000000781 -0.000000371 -0.000000030 16 6 -0.000000783 -0.000000675 0.000000236 17 6 -0.000001197 -0.000001015 0.000000340 18 6 -0.000001617 -0.000001033 0.000000193 19 6 -0.000001619 -0.000000699 -0.000000079 20 6 -0.000001219 -0.000000352 -0.000000210 21 6 -0.000000166 0.000000046 -0.000000125 22 6 0.000000323 0.000000111 0.000000047 23 6 0.000001177 0.000000140 0.000000330 24 6 0.000000846 0.000000155 0.000000200 25 6 0.000001035 0.000000202 0.000000243 26 6 0.000001538 0.000000245 0.000000381 27 6 0.000001682 0.000000326 0.000000426 28 6 0.000001317 0.000000262 0.000000302 29 6 0.000000802 0.000000198 0.000000169 30 6 0.000000672 0.000000172 0.000000114 31 6 0.000001484 0.000000287 0.000000285 32 1 -0.000001566 0.000000217 -0.000000755 33 1 -0.000000041 0.000000393 -0.000000316 34 1 -0.000000465 -0.000000697 0.000000374 35 1 -0.000001900 -0.000001321 0.000000299 36 1 -0.000000466 0.000000098 -0.000000250 37 1 0.000001577 0.000000164 0.000000473 38 1 0.000001831 0.000000271 0.000000458 39 1 0.000002076 0.000000336 0.000000516 40 1 0.000000535 0.000000184 0.000000052 41 1 0.000000278 0.000000128 -0.000000002 42 1 -0.000000737 0.000000530 -0.000000690 43 1 -0.000000130 0.000000689 -0.000000582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000008 Search for a local minimum. Step number 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 23 106 DE= -5.41D-11 DEPred=-4.49D-12 R= 1.21D+01 Trust test= 1.21D+01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00071 0.00278 0.00399 0.00474 0.00642 Eigenvalues --- 0.01156 0.01514 0.01586 0.01696 0.01805 Eigenvalues --- 0.01839 0.01856 0.01987 0.02060 0.02075 Eigenvalues --- 0.02098 0.02118 0.02139 0.02147 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02226 0.02366 Eigenvalues --- 0.02409 0.02488 0.02498 0.02508 0.02539 Eigenvalues --- 0.02664 0.03553 0.04403 0.04781 0.05053 Eigenvalues --- 0.05533 0.06320 0.06576 0.07112 0.07317 Eigenvalues --- 0.07762 0.08391 0.09367 0.12008 0.12755 Eigenvalues --- 0.15274 0.15723 0.15839 0.15952 0.15958 Eigenvalues --- 0.15995 0.16006 0.16009 0.16046 0.16156 Eigenvalues --- 0.16231 0.16479 0.18847 0.21009 0.22039 Eigenvalues --- 0.22665 0.22974 0.23043 0.23609 0.23724 Eigenvalues --- 0.23864 0.24299 0.24777 0.24832 0.24955 Eigenvalues --- 0.25054 0.25290 0.25751 0.25898 0.26369 Eigenvalues --- 0.27521 0.29150 0.32266 0.33664 0.34304 Eigenvalues --- 0.34387 0.34732 0.34976 0.35231 0.35334 Eigenvalues --- 0.35370 0.35407 0.35451 0.35583 0.35760 Eigenvalues --- 0.35837 0.35996 0.36215 0.36679 0.40262 Eigenvalues --- 0.40781 0.40975 0.41340 0.42041 0.42498 Eigenvalues --- 0.43393 0.44407 0.44836 0.45631 0.45938 Eigenvalues --- 0.46461 0.46664 0.46810 0.47547 0.48918 Eigenvalues --- 0.49543 0.51150 0.51715 0.52358 0.52452 Eigenvalues --- 0.53722 0.54408 0.55285 0.56166 0.57093 Eigenvalues --- 0.60154 0.67227 1.27014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.21301241D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.14065516D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 -0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 -0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 -0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 0.00000 0.00000 -0.00000 -0.00000 2.95860 R22 2.78872 -0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 -0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 -0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 -0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00000 -0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 0.00000 0.00000 -0.00000 -0.00000 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0.00948 0.00000 0.00000 0.00000 0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 -0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 -0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 0.00000 0.00000 -0.00000 -0.00000 -3.07158 D38 1.16781 -0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04701 D40 -3.12787 0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08429 -0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 -0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 -0.00000 0.00000 -0.00000 -0.00000 1.02253 D45 0.09482 0.00000 0.00000 0.00000 0.00000 0.09482 D46 -3.03372 -0.00000 0.00000 0.00000 0.00000 -3.03372 D47 -1.96088 0.00000 0.00000 0.00000 0.00000 -1.96088 D48 1.19376 0.00000 0.00000 0.00000 0.00000 1.19377 D49 2.22410 0.00000 0.00000 0.00000 0.00000 2.22410 D50 -0.90444 0.00000 0.00000 0.00000 0.00000 -0.90444 D51 -3.10619 0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 0.00000 0.00000 0.00000 0.00000 -0.03186 D53 -0.02331 0.00000 0.00000 -0.00000 -0.00000 -0.02331 D54 3.05102 0.00000 0.00000 0.00000 0.00000 3.05102 D55 0.06023 -0.00000 0.00000 -0.00000 -0.00000 0.06023 D56 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D57 -3.02156 -0.00000 0.00000 -0.00000 -0.00000 -3.02156 D58 0.07757 0.00000 0.00000 0.00000 0.00000 0.07757 D59 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 0.00000 0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 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0.00003 0.00003 0.05957 D81 0.07053 0.00000 0.00000 0.00003 0.00003 0.07056 D82 -3.07088 0.00000 0.00000 0.00003 0.00003 -3.07085 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00256 D86 -3.13376 0.00000 0.00000 0.00000 0.00000 -3.13375 D87 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.442194D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196445 5.350187 7.723160 2 9 0 -0.349437 7.412038 1.489271 3 9 0 2.971403 10.154755 4.811135 4 8 0 2.745314 5.923761 5.047993 5 1 0 1.798626 5.737168 4.995728 6 7 0 5.143335 6.097610 1.608029 7 7 0 4.904025 8.155718 2.515011 8 7 0 4.750550 7.200106 3.456646 9 7 0 1.891740 7.720058 8.748353 10 7 0 -0.117103 9.163170 15.934886 11 6 0 5.137808 7.444171 1.428357 12 6 0 4.891391 5.983094 2.897809 13 6 0 4.430258 7.545452 4.817261 14 6 0 2.935064 7.315246 5.140264 15 6 0 2.024677 8.095438 4.133446 16 6 0 1.202128 7.392417 3.247964 17 6 0 0.435216 8.101048 2.335397 18 6 0 0.406697 9.497951 2.326270 19 6 0 1.253122 10.175417 3.178923 20 6 0 2.059722 9.487341 4.041068 21 6 0 2.584429 7.837525 6.475201 22 6 0 2.216605 7.116234 7.597411 23 6 0 1.753634 5.498227 9.345097 24 6 0 1.639254 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062231 6.429263 12.132875 27 6 0 0.706617 6.900058 13.386416 28 6 0 0.548777 8.276651 13.592381 29 6 0 0.751091 9.173226 12.534590 30 6 0 1.105997 8.692033 11.285530 31 6 0 0.181529 8.766092 14.884556 32 1 0 5.317188 7.915505 0.471505 33 1 0 4.802889 5.067301 3.464003 34 1 0 1.185818 6.309772 3.205635 35 1 0 -0.324359 9.998857 1.692552 36 1 0 2.602154 8.914917 6.603878 37 1 0 1.589015 4.616060 9.948804 38 1 0 1.185074 5.360341 11.995471 39 1 0 0.551891 6.208744 14.207472 40 1 0 0.628597 10.238489 12.697443 41 1 0 1.264200 9.377135 10.460266 42 1 0 4.686270 8.593309 4.959628 43 1 0 5.020471 6.926672 5.497962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042309 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829175 5.649103 5.606924 4.196914 4.774255 7 N 6.505905 5.404078 3.606017 4.007201 4.652617 8 N 5.305544 5.470406 3.705394 2.860491 3.636319 9 N 2.600030 7.603422 4.753431 4.200944 4.245317 10 N 9.344720 14.553221 11.587059 11.713737 11.622077 11 C 7.256785 5.487676 4.846004 4.597547 5.175919 12 C 5.563031 5.611785 4.974929 3.038496 3.745256 13 C 4.272395 5.825702 2.989440 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522384 3.618717 2.365658 2.464121 2.521124 16 C 5.018640 2.345366 3.633778 2.788992 2.479987 17 C 6.300568 1.344003 4.096247 4.175561 3.811060 18 C 7.038009 2.371358 3.630932 5.064755 4.817361 19 C 6.694983 3.613777 2.370029 4.878180 4.826636 20 C 5.540085 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800699 2.878961 2.392759 2.686601 22 C 1.770633 6.631851 4.191141 2.863748 2.974102 23 C 1.687803 8.354614 6.612338 4.430531 4.356160 24 C 2.559170 8.494011 6.076748 4.895023 4.861296 25 C 3.990339 9.714176 7.079217 6.353917 6.296956 26 C 4.679363 10.781696 8.433986 7.299579 7.208339 27 C 6.057570 11.954892 9.447632 8.639371 8.540986 28 C 6.762156 12.167153 9.300896 9.130576 9.050610 29 C 6.313046 11.238863 8.095983 8.401493 8.350945 30 C 5.004747 9.986159 6.894714 7.018372 6.983736 31 C 8.186201 13.474014 10.544458 10.555084 10.467966 32 H 8.300987 5.779270 5.417503 5.614786 6.131397 33 H 5.001399 5.995317 5.572368 2.734257 3.438096 34 H 4.727600 2.553019 4.533193 2.444446 1.976826 35 H 8.020775 2.594916 4.540035 6.106414 5.794828 36 H 3.758284 6.093418 2.210762 3.374654 3.651013 37 H 2.421034 9.118048 7.680090 5.202409 5.082694 38 H 4.390400 10.814084 8.819980 7.142775 7.036678 39 H 6.744478 12.806755 10.474550 9.422759 9.307683 40 H 7.148226 11.600366 8.227369 9.033905 8.997070 41 H 4.957533 9.324386 5.952471 6.588792 6.587575 42 H 4.934996 6.228733 2.323990 3.301758 4.061691 43 H 3.925803 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936729 6.036994 0.000000 10 N 15.566910 14.363833 13.537138 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800281 14.323521 13 C 3.592200 2.428422 1.439835 4.682739 12.120110 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482753 3.303575 2.947891 4.632057 12.041647 16 C 4.460833 3.850180 3.559751 5.553124 12.877651 17 C 5.168096 4.472751 4.548736 6.587308 13.652078 18 C 5.874856 4.697145 5.042509 6.827109 13.622807 19 C 5.850640 4.224814 4.600175 6.120064 12.869217 20 C 5.188317 3.491723 3.579601 5.030908 12.095724 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743593 5.842391 4.855290 1.339705 8.896608 23 C 8.468268 7.977298 6.822884 2.304714 7.768962 24 C 8.874417 8.025368 7.009407 1.339942 6.856458 25 C 10.296608 9.332822 8.372383 2.436479 5.385724 26 C 11.293264 10.499683 9.459115 3.716077 4.829116 27 C 12.611851 11.721022 10.725845 4.856804 3.506407 28 C 13.018559 11.903399 11.024834 5.057465 2.591648 29 C 12.171318 10.893766 10.114245 4.212882 3.509397 30 C 10.802090 9.572598 8.763562 2.828320 4.830575 31 C 14.422430 13.254439 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590619 14.018037 34 H 4.273091 4.208271 3.682800 5.762721 13.110046 35 H 6.717333 5.604427 6.058031 7.738757 14.268336 36 H 6.273224 4.753296 4.178666 2.555611 9.722329 37 H 9.186768 8.875795 7.669466 3.341785 7.708452 38 H 11.140482 10.560484 9.434451 4.075710 5.628158 39 H 13.410432 12.627170 11.584118 5.820760 3.487140 40 H 12.669050 11.238288 10.564780 4.851117 3.491907 41 H 10.206129 8.824242 8.120639 2.463809 5.650243 42 H 4.203646 2.493001 2.050390 4.788152 11.993891 43 H 3.979198 3.228329 2.077160 4.580770 11.845926 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769197 2.560646 1.565626 0.000000 16 C 4.336268 3.964777 3.592622 2.567064 1.398178 17 C 4.834106 4.965837 4.735894 3.838490 2.399875 18 C 5.235233 5.726549 5.119212 4.367540 2.801926 19 C 5.061123 5.558022 4.437912 3.854396 2.415104 20 C 4.524977 4.648133 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498230 1.475729 2.421499 22 C 6.833608 5.524920 3.579626 2.567754 3.604820 23 C 8.826897 7.186664 5.644178 4.730535 5.829260 24 C 9.026533 7.612851 5.691736 4.790217 5.745885 25 C 10.389374 9.037844 7.010303 6.158537 7.019351 26 C 11.499004 10.007397 8.130664 7.293085 8.227595 27 C 12.764274 11.329785 9.365492 8.552040 9.422509 28 C 13.027498 11.768286 9.623059 8.834984 9.575101 29 C 12.065709 10.962964 8.703050 7.930819 8.565213 30 C 10.722710 9.592779 7.362327 6.557844 7.235482 31 C 14.400746 13.176114 10.995094 10.229279 10.928556 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369255 4.163680 34 H 4.479264 3.732660 3.827615 2.795287 2.180165 35 H 6.035850 6.692014 6.195917 5.450901 3.885735 36 H 5.947996 5.250823 2.899896 2.193614 2.666095 37 H 9.653505 7.905125 6.556427 5.676224 6.790748 38 H 11.473027 9.843376 8.175122 7.340162 8.366428 39 H 13.633147 12.115720 10.247174 9.440240 10.354454 40 H 12.455259 11.502722 9.154361 8.424731 8.937771 41 H 10.015816 9.048026 6.724766 5.945216 6.499978 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671888 4.971233 4.254829 2.987007 22 C 4.474720 5.641985 6.060798 5.459848 4.277187 23 C 6.408365 7.592680 8.189992 7.755535 6.643752 24 C 6.517564 7.594728 7.959692 7.358781 6.286145 25 C 7.820589 8.806842 9.050460 8.391015 7.397354 26 C 8.938058 9.958845 10.296411 9.707903 8.707708 27 C 10.162487 11.119400 11.365115 10.734038 9.790835 28 C 10.402677 11.258926 11.333006 10.608559 9.745578 29 C 9.466580 10.260258 10.219289 9.422576 8.599483 30 C 8.142524 8.994670 9.022575 8.242521 7.350124 31 C 11.761755 12.569329 12.581609 11.838765 11.028556 32 H 4.991599 5.228974 5.482446 5.380887 5.081686 33 H 4.291657 5.436354 6.344415 6.226956 5.233997 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843335 3.890896 2.681398 37 H 7.263546 8.452240 9.128733 8.766446 7.671525 38 H 8.980450 10.069299 10.546048 10.045950 9.003869 39 H 11.042405 12.022504 12.328947 11.741173 10.787888 40 H 9.885429 10.581968 10.399945 9.539194 8.805973 41 H 7.480658 8.266142 8.179963 7.324980 6.469242 42 H 4.063394 5.019997 5.105653 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730217 3.019366 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470041 5.545691 4.968257 3.756249 2.421082 30 C 5.104430 4.161588 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863203 10.017688 11.360722 33 H 4.654355 5.288861 6.638593 7.237686 8.683234 34 H 3.870426 4.582641 6.218843 6.559051 7.926906 35 H 6.000511 7.045096 9.117849 8.853714 9.880129 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210315 4.846663 2.714176 2.746280 2.166531 39 H 8.159176 6.876607 5.058825 4.653252 3.404733 40 H 6.950266 6.187129 5.913883 4.624603 3.405423 41 H 4.471481 3.770237 4.065596 2.666618 2.148207 42 H 2.699242 3.903703 6.116553 5.923466 7.116791 43 H 2.778300 3.507889 5.245295 5.415557 6.729256 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502045 13.750761 13.965155 12.959519 11.631004 33 H 9.539225 10.890028 11.444712 10.749476 9.379870 34 H 8.928895 10.209132 10.590511 9.768202 8.424146 35 H 11.120476 12.141332 12.055467 10.926484 9.786671 36 H 6.254570 7.324994 7.311833 6.218240 4.919962 37 H 2.887105 4.220480 5.268555 5.306239 4.316677 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322995 9.471826 9.578285 8.555816 7.269466 43 H 7.741909 8.990981 9.345486 8.531632 7.206632 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863400 4.163150 0.000000 34 H 11.976615 5.207885 3.833235 0.000000 35 H 13.259133 6.136641 7.331232 4.263732 0.000000 36 H 8.628511 6.780578 5.431961 4.510083 5.818981 37 H 6.600412 10.705364 7.251568 6.964306 10.039981 38 H 4.577451 12.506199 9.271483 8.840963 11.399314 39 H 2.671262 14.638917 11.610168 11.020549 13.105572 40 H 2.674189 13.298597 11.376392 10.287843 11.048673 41 H 4.595639 10.878346 8.946769 7.876835 8.932126 42 H 10.900768 4.582655 3.831870 4.532571 6.144571 43 H 10.719467 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611535 2.214942 0.000000 39 H 8.327160 4.663532 2.452276 0.000000 40 H 6.540512 6.331598 4.959713 4.304058 0.000000 41 H 4.107979 4.799472 4.300900 4.958593 2.480097 42 H 2.674047 7.092488 8.497855 10.406818 8.890731 43 H 3.320305 6.076497 7.705925 9.815253 9.060309 41 42 43 41 H 0.000000 42 H 6.525485 0.000000 43 H 6.688706 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940284268 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1731 545. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 3 cycles NFock= 3 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 0.000000869 0.000000061 0.000000197 2 9 -0.000001174 -0.000001330 0.000000619 3 9 -0.000001225 0.000000006 -0.000000472 4 8 0.000000073 -0.000000037 0.000000057 5 1 0.000000102 -0.000000320 0.000000295 6 7 -0.000000756 0.000000291 -0.000000524 7 7 -0.000001179 0.000000307 -0.000000677 8 7 -0.000000673 0.000000411 -0.000000552 9 7 0.000000357 0.000000147 0.000000112 10 7 0.000001597 0.000000324 0.000000328 11 6 -0.000001213 0.000000279 -0.000000662 12 6 -0.000000454 0.000000359 -0.000000435 13 6 -0.000000450 0.000000434 -0.000000543 14 6 -0.000000269 -0.000000020 -0.000000228 15 6 -0.000000811 -0.000000296 -0.000000030 16 6 -0.000000800 -0.000000713 0.000000223 17 6 -0.000001179 -0.000001001 0.000000325 18 6 -0.000001556 -0.000000912 0.000000252 19 6 -0.000001624 -0.000000946 -0.000000091 20 6 -0.000001283 -0.000000232 -0.000000239 21 6 -0.000000160 0.000000113 -0.000000168 22 6 0.000000263 0.000000050 0.000000092 23 6 0.000001165 0.000000176 0.000000378 24 6 0.000000882 0.000000136 0.000000196 25 6 0.000001022 0.000000185 0.000000235 26 6 0.000001536 0.000000265 0.000000342 27 6 0.000001691 0.000000138 0.000000368 28 6 0.000001337 0.000000248 0.000000235 29 6 0.000000850 0.000000291 0.000000033 30 6 0.000000687 0.000000146 0.000000096 31 6 0.000001414 0.000000376 0.000000531 32 1 -0.000001568 0.000000216 -0.000000754 33 1 -0.000000039 0.000000393 -0.000000322 34 1 -0.000000462 -0.000000706 0.000000367 35 1 -0.000001895 -0.000001335 0.000000315 36 1 -0.000000461 0.000000139 -0.000000241 37 1 0.000001572 0.000000171 0.000000449 38 1 0.000001802 0.000000289 0.000000484 39 1 0.000002055 0.000000330 0.000000549 40 1 0.000000541 0.000000215 0.000000079 41 1 0.000000291 0.000000131 0.000000022 42 1 -0.000000748 0.000000538 -0.000000679 43 1 -0.000000128 0.000000685 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000033 Search for a local minimum. Step number 107 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 107 DE= 6.37D-12 DEPred=-1.44D-12 R=-4.41D+00 Trust test=-4.41D+00 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00071 0.00287 0.00401 0.00474 0.00639 Eigenvalues --- 0.01163 0.01518 0.01587 0.01693 0.01806 Eigenvalues --- 0.01835 0.01847 0.01986 0.02060 0.02075 Eigenvalues --- 0.02095 0.02119 0.02139 0.02147 0.02182 Eigenvalues --- 0.02192 0.02202 0.02212 0.02226 0.02388 Eigenvalues --- 0.02416 0.02488 0.02501 0.02510 0.02542 Eigenvalues --- 0.02657 0.03555 0.04400 0.04780 0.05051 Eigenvalues --- 0.05534 0.06314 0.06573 0.07118 0.07307 Eigenvalues --- 0.07772 0.08386 0.09345 0.11984 0.12746 Eigenvalues --- 0.15250 0.15729 0.15837 0.15951 0.15961 Eigenvalues --- 0.15994 0.16006 0.16011 0.16048 0.16146 Eigenvalues --- 0.16225 0.16474 0.18912 0.21040 0.22040 Eigenvalues --- 0.22667 0.22975 0.23037 0.23606 0.23715 Eigenvalues --- 0.23878 0.24283 0.24770 0.24830 0.24956 Eigenvalues --- 0.25051 0.25282 0.25767 0.25897 0.26364 Eigenvalues --- 0.27480 0.29132 0.32205 0.33713 0.34221 Eigenvalues --- 0.34381 0.34730 0.34976 0.35227 0.35333 Eigenvalues --- 0.35370 0.35405 0.35450 0.35584 0.35765 Eigenvalues --- 0.35835 0.35998 0.36245 0.36653 0.40281 Eigenvalues --- 0.40863 0.40991 0.41361 0.42091 0.42499 Eigenvalues --- 0.43426 0.44459 0.44859 0.45620 0.45793 Eigenvalues --- 0.46462 0.46670 0.46827 0.47650 0.48860 Eigenvalues --- 0.49624 0.51248 0.51708 0.52240 0.52413 Eigenvalues --- 0.53655 0.54387 0.55347 0.56187 0.57088 Eigenvalues --- 0.60161 0.67329 1.27017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.26775027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.06004649D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18949 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 -0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95860 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 -0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 -0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 -0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 -0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 -0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 -0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 -0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A61 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00001 0.00001 3.13409 D5 -2.86982 -0.00000 0.00000 0.00001 0.00001 -2.86981 D6 -0.77012 0.00000 0.00000 0.00001 0.00001 -0.77011 D7 1.29464 -0.00000 0.00000 0.00000 0.00000 1.29465 D8 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D9 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D10 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D11 3.13668 -0.00000 0.00000 0.00000 0.00000 3.13668 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10613 0.00000 0.00000 -0.00000 -0.00000 -3.10613 D14 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D15 -3.13328 -0.00000 0.00000 0.00000 0.00000 -3.13328 D16 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D17 -3.13540 -0.00000 0.00000 -0.00000 -0.00000 -3.13540 D18 3.10391 0.00000 0.00000 0.00000 0.00000 3.10391 D19 -0.03817 -0.00000 0.00000 -0.00000 -0.00000 -0.03817 D20 1.78261 -0.00000 0.00000 0.00001 0.00001 1.78261 D21 -0.33255 0.00000 0.00000 0.00001 0.00001 -0.33254 D22 -2.41130 -0.00000 0.00000 0.00001 0.00001 -2.41129 D23 -1.31030 -0.00000 0.00000 0.00001 0.00001 -1.31029 D24 2.85773 0.00000 0.00000 0.00001 0.00001 2.85774 D25 0.77898 -0.00000 0.00000 0.00001 0.00001 0.77899 D26 0.00948 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.10828 D64 0.09826 -0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 -0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00001 0.00001 0.08473 D72 -3.11445 0.00000 0.00000 0.00001 0.00001 -3.11444 D73 -3.06971 -0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 0.00000 0.00000 -0.00001 -0.00001 -3.12785 D78 0.00314 -0.00000 0.00000 -0.00001 -0.00001 0.00313 D79 -3.08220 -0.00000 0.00000 -0.00009 -0.00009 -3.08229 D80 0.05957 -0.00000 0.00000 -0.00009 -0.00009 0.05948 D81 0.07056 -0.00000 0.00000 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0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000365 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.408634D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196477 5.350184 7.723167 2 9 0 -0.349455 7.411989 1.489301 3 9 0 2.971385 10.154754 4.811127 4 8 0 2.745346 5.923758 5.048000 5 1 0 1.798660 5.737152 4.995736 6 7 0 5.143337 6.097641 1.608014 7 7 0 4.904015 8.155745 2.515002 8 7 0 4.750553 7.200130 3.456636 9 7 0 1.891750 7.720055 8.748355 10 7 0 -0.117121 9.163182 15.934875 11 6 0 5.137797 7.444203 1.428345 12 6 0 4.891401 5.983120 2.897795 13 6 0 4.430267 7.545471 4.817253 14 6 0 2.935079 7.315246 5.140266 15 6 0 2.024674 8.095425 4.133453 16 6 0 1.202126 7.392392 3.247981 17 6 0 0.435198 8.101011 2.335417 18 6 0 0.406666 9.497914 2.326284 19 6 0 1.253091 10.175392 3.178927 20 6 0 2.059705 9.487328 4.041070 21 6 0 2.584443 7.837523 6.475204 22 6 0 2.216623 7.116232 7.597414 23 6 0 1.753657 5.498225 9.345102 24 6 0 1.639265 6.840774 9.727415 25 6 0 1.264654 7.316665 11.067936 26 6 0 1.062126 6.429257 12.132851 27 6 0 0.706508 6.900055 13.386388 28 6 0 0.548769 8.276657 13.592375 29 6 0 0.751187 9.173237 12.534609 30 6 0 1.106097 8.692040 11.285551 31 6 0 0.181516 8.766102 14.884548 32 1 0 5.317167 7.915540 0.471493 33 1 0 4.802910 5.067324 3.463987 34 1 0 1.185826 6.309746 3.205655 35 1 0 -0.324400 9.998810 1.692569 36 1 0 2.602161 8.914916 6.603879 37 1 0 1.589050 4.616056 9.948811 38 1 0 1.184883 5.360329 11.995428 39 1 0 0.551698 6.208737 14.207425 40 1 0 0.628771 10.238506 12.697478 41 1 0 1.264380 9.377146 10.460305 42 1 0 4.686266 8.593331 4.959619 43 1 0 5.020493 6.926698 5.497950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042293 0.000000 3 F 5.671362 5.439234 0.000000 4 O 2.790477 4.945398 4.243646 0.000000 5 H 2.783322 4.440108 4.574338 0.966317 0.000000 6 N 6.829186 5.649104 5.606913 4.196916 4.774252 7 N 6.505914 5.404090 3.606007 4.007205 4.652619 8 N 5.305553 5.470409 3.705386 2.860493 3.636318 9 N 2.600030 7.603404 4.753434 4.200944 4.245317 10 N 9.344722 14.553187 11.587056 11.713737 11.622076 11 C 7.256794 5.487685 4.845993 4.597552 5.175919 12 C 5.563043 5.611782 4.974920 3.038496 3.745251 13 C 4.272404 5.825704 2.989437 2.349927 3.198004 14 C 3.328419 4.911931 2.858751 1.407391 1.950055 15 C 4.522379 3.618717 2.365658 2.464123 2.521124 16 C 5.018629 2.345366 3.633779 2.788993 2.479983 17 C 6.300555 1.344003 4.096247 4.175562 3.811056 18 C 7.037999 2.371358 3.630932 5.064756 4.817359 19 C 6.694978 3.613777 2.370029 4.878181 4.826636 20 C 5.540082 4.077083 1.367335 3.766038 3.878576 21 C 2.809766 5.800695 2.878964 2.392759 2.686604 22 C 1.770633 6.631838 4.191143 2.863748 2.974102 23 C 1.687803 8.354591 6.612341 4.430532 4.356156 24 C 2.559170 8.493986 6.076750 4.895023 4.861293 25 C 3.990340 9.714148 7.079218 6.353917 6.296954 26 C 4.679365 10.781626 8.433992 7.299579 7.208321 27 C 6.057572 11.954824 9.447637 8.639371 8.540971 28 C 6.762159 12.167122 9.300894 9.130577 9.050609 29 C 6.313047 11.238871 8.095976 8.401493 8.350957 30 C 5.004748 9.986173 6.894708 7.018373 6.983751 31 C 8.186204 13.473982 10.544455 10.555085 10.467965 32 H 8.300996 5.779283 5.417490 5.614791 6.131398 33 H 5.001411 5.995307 5.572361 2.734254 3.438087 34 H 4.727588 2.553018 4.533194 2.444447 1.976820 35 H 8.020764 2.594916 4.540035 6.106415 5.794827 36 H 3.758284 6.093417 2.210766 3.374654 3.651017 37 H 2.421033 9.118023 7.680092 5.202408 5.082691 38 H 4.390403 10.813982 8.819994 7.142776 7.036648 39 H 6.744480 12.806661 10.474558 9.422758 9.307660 40 H 7.148228 11.600403 8.227356 9.033905 8.997091 41 H 4.957535 9.324442 5.952458 6.588793 6.587604 42 H 4.935002 6.228737 2.323986 3.301757 4.061691 43 H 3.925818 6.718713 3.884703 2.526783 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011836 6.936731 6.037000 0.000000 10 N 15.566917 14.363834 13.537145 7.600280 0.000000 11 C 1.358507 1.319762 2.079301 8.012207 15.524448 12 C 1.319137 2.206125 1.346571 6.800287 14.323532 13 C 3.592200 2.428422 1.439835 4.682745 12.120117 14 C 4.340020 3.387500 2.478671 3.777659 11.369009 15 C 4.482749 3.303577 2.947889 4.632050 12.041635 16 C 4.460832 3.850188 3.559753 5.553112 12.877631 17 C 5.168092 4.472759 4.548737 6.587293 13.652052 18 C 5.874846 4.697146 5.042506 6.827097 13.622781 19 C 5.850627 4.224809 4.600168 6.120056 12.869199 20 C 5.188306 3.491718 3.579595 5.030904 12.095712 21 C 5.767553 4.600530 3.769623 2.379251 9.926792 22 C 6.743597 5.842394 4.855295 1.339705 8.896607 23 C 8.468280 7.977307 6.822895 2.304714 7.768966 24 C 8.874426 8.025375 7.009417 1.339942 6.856459 25 C 10.296617 9.332827 8.372393 2.436479 5.385724 26 C 11.293292 10.499708 9.459146 3.716080 4.829116 27 C 12.611876 11.721043 10.725872 4.856805 3.506407 28 C 13.018567 11.903402 11.024841 5.057464 2.591649 29 C 12.171309 10.893750 10.114231 4.212878 3.509398 30 C 10.802080 9.572581 8.763548 2.828316 4.830575 31 C 14.422438 13.254441 12.406674 6.455384 1.161914 32 H 2.150966 2.098648 3.121529 8.959807 16.437892 33 H 2.149902 3.232512 2.133461 6.590627 14.018053 34 H 4.273095 4.208283 3.682805 5.762709 13.110027 35 H 6.717322 5.604427 6.058027 7.738744 14.268305 36 H 6.273220 4.753292 4.178663 2.555611 9.722325 37 H 9.186781 8.875804 7.669477 3.341786 7.708459 38 H 11.140528 10.560529 9.434503 4.075716 5.628157 39 H 13.410468 12.627203 11.584158 5.820762 3.487140 40 H 12.669028 11.238256 10.564751 4.851112 3.491908 41 H 10.206102 8.824205 8.120603 2.463802 5.650243 42 H 4.203646 2.492999 2.050390 4.788157 11.993895 43 H 3.979200 3.228328 2.077160 4.580783 11.845942 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517520 0.000000 14 C 4.318213 3.260435 1.546909 0.000000 15 C 4.175312 3.769191 2.560646 1.565627 0.000000 16 C 4.336274 3.964774 3.592624 2.567065 1.398178 17 C 4.834109 4.965830 4.735896 3.838490 2.399874 18 C 5.235229 5.726539 5.119212 4.367540 2.801925 19 C 5.061113 5.558010 4.437910 3.854396 2.415103 20 C 4.524969 4.648123 3.161145 2.586978 1.395405 21 C 5.669665 4.643137 2.498231 1.475729 2.421498 22 C 6.833611 5.524926 3.579631 2.567754 3.604816 23 C 8.826907 7.186678 5.644189 4.730535 5.829253 24 C 9.026540 7.612862 5.691746 4.790218 5.745877 25 C 10.389380 9.037856 7.010313 6.158537 7.019341 26 C 11.499028 10.007429 8.130699 7.293090 8.227574 27 C 12.764295 11.329814 9.365523 8.552043 9.422488 28 C 13.027502 11.768297 9.623067 8.834983 9.575091 29 C 12.065695 10.962956 8.703036 7.930814 8.565213 30 C 10.722696 9.592769 7.362309 6.557839 7.235485 31 C 14.400748 13.176125 10.995101 10.229277 10.928545 32 H 1.081618 3.130889 4.450750 5.275618 4.927760 33 H 3.147307 1.080318 2.848052 3.369251 4.163672 34 H 4.479274 3.732659 3.827618 2.795288 2.180166 35 H 6.035845 6.692004 6.195916 5.450902 3.885735 36 H 5.947992 5.250820 2.899894 2.193614 2.666096 37 H 9.653515 7.905139 6.556437 5.676224 6.790741 38 H 11.473069 9.843428 8.175179 7.340172 8.366401 39 H 13.633179 12.115761 10.247218 9.440246 10.354428 40 H 12.455232 11.502700 9.154329 8.424723 8.937778 41 H 10.015785 9.047998 6.724724 5.945207 6.499994 42 H 3.740892 3.332627 1.088033 2.175498 2.830995 43 H 4.104054 2.769081 1.092975 2.151246 3.493237 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538914 4.671885 4.971232 4.254829 2.987007 22 C 4.474711 5.641975 6.060790 5.459843 4.277185 23 C 6.408349 7.592662 8.189976 7.755526 6.643746 24 C 6.517548 7.594709 7.959675 7.358771 6.286139 25 C 7.820571 8.806819 9.050440 8.391002 7.397346 26 C 8.938016 9.958790 10.296360 9.707870 8.707691 27 C 10.162447 11.119346 11.365064 10.734005 9.790817 28 C 10.402658 11.258901 11.332982 10.608542 9.745568 29 C 9.466584 10.260264 10.219296 9.422580 8.599481 30 C 8.142532 8.994682 9.022588 8.242529 7.350126 31 C 11.761735 12.569303 12.581583 11.838748 11.028544 32 H 4.991607 5.228980 5.482443 5.380878 5.081679 33 H 4.291648 5.436343 6.344403 6.226944 5.233988 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142869 1.089472 2.174607 3.385413 36 H 3.942110 4.855712 4.843337 3.890898 2.681400 37 H 7.263530 8.452221 9.128718 8.766437 7.671519 38 H 8.980390 10.069219 10.545975 10.045904 9.003847 39 H 11.042351 12.022431 12.328878 11.741128 10.787865 40 H 9.885448 10.581997 10.399974 9.539212 8.805977 41 H 7.480691 8.266188 8.180010 7.325012 6.469255 42 H 4.063397 5.019999 5.105654 4.178573 2.922633 43 H 4.456361 5.692587 6.161007 5.488642 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530404 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552255 1.470987 0.000000 26 C 6.025747 4.730220 3.019367 2.507699 1.400912 27 C 7.222877 5.986602 4.403821 3.776458 2.420809 28 C 7.415588 6.329920 5.216394 4.264840 2.794078 29 C 6.470035 5.545689 4.968260 3.756249 2.421082 30 C 5.104424 4.161585 3.792773 2.477750 1.401482 31 C 8.795078 7.743775 6.620884 5.694554 4.223812 32 H 6.596849 7.812236 9.863212 10.017693 11.360727 33 H 4.654355 5.288867 6.638609 7.237700 8.683249 34 H 3.870424 4.582631 6.218827 6.559035 7.926888 35 H 6.000510 7.045087 9.117831 8.853695 9.880106 36 H 1.085194 2.090698 4.461843 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941252 38 H 6.210325 4.846670 2.714175 2.746282 2.166532 39 H 8.159182 6.876610 5.058826 4.653253 3.404733 40 H 6.950256 6.187125 5.913887 4.624604 3.405424 41 H 4.471469 3.770231 4.065599 2.666618 2.148208 42 H 2.699241 3.903706 6.116563 5.923475 7.116800 43 H 2.778302 3.507899 5.245315 5.415576 6.729275 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715933 2.449945 1.429735 2.452040 3.716600 32 H 12.502067 13.750779 13.965156 12.959504 11.630989 33 H 9.539262 10.890062 11.444727 10.749472 9.379864 34 H 8.928852 10.209091 10.590493 9.768207 8.424155 35 H 11.120415 12.141271 12.055439 10.926494 9.786688 36 H 6.254576 7.324998 7.311831 6.218230 4.919952 37 H 2.887105 4.220482 5.268562 5.306248 4.316684 38 H 1.084695 2.129406 3.385240 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409747 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323032 9.471858 9.578291 8.555794 7.269441 43 H 7.741965 8.991031 9.345503 8.531616 7.206612 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863415 4.163150 0.000000 34 H 11.976596 5.207898 3.833228 0.000000 35 H 13.259103 6.136638 7.331219 4.263732 0.000000 36 H 8.628508 6.780573 5.431959 4.510082 5.818982 37 H 6.600419 10.705373 7.251584 6.964289 10.039963 38 H 4.577450 12.506237 9.271540 8.840899 11.399226 39 H 2.671262 14.638945 11.610215 11.020493 13.105488 40 H 2.674190 13.298569 11.376375 10.287865 11.048710 41 H 4.595639 10.878316 8.946744 7.876869 8.932182 42 H 10.900773 4.582653 3.831872 4.532574 6.144571 43 H 10.719484 5.131383 2.764347 4.509979 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611548 2.214934 0.000000 39 H 8.327167 4.663532 2.452275 0.000000 40 H 6.540497 6.331607 4.959713 4.304059 0.000000 41 H 4.107960 4.799481 4.300901 4.958592 2.480097 42 H 2.674043 7.092496 8.497918 10.406866 8.890688 43 H 3.320304 6.076514 7.706013 9.815322 9.060270 41 42 43 41 H 0.000000 42 H 6.525429 0.000000 43 H 6.688651 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169513 0.0584899 0.0554065 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4942830460 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2310 1645. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 818. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2898 713. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000781 0.000000200 0.000000376 2 9 -0.000001203 -0.000001395 0.000000492 3 9 -0.000001349 -0.000000134 -0.000000544 4 8 0.000000136 -0.000000038 -0.000000050 5 1 0.000000092 -0.000000288 0.000000311 6 7 -0.000000820 0.000000258 -0.000000599 7 7 -0.000001157 0.000000302 -0.000000807 8 7 -0.000000648 0.000000224 -0.000000593 9 7 0.000000455 0.000000055 -0.000000119 10 7 0.000001607 0.000000335 0.000000356 11 6 -0.000001175 0.000000406 -0.000000655 12 6 -0.000000361 0.000000437 -0.000000324 13 6 -0.000000648 0.000000379 -0.000000329 14 6 -0.000000465 0.000000275 -0.000000065 15 6 -0.000000578 -0.000000606 0.000000236 16 6 -0.000000798 -0.000000556 0.000000150 17 6 -0.000001203 -0.000001003 0.000000363 18 6 -0.000001601 -0.000001192 0.000000118 19 6 -0.000001620 -0.000000472 -0.000000006 20 6 -0.000001045 -0.000000275 -0.000000094 21 6 -0.000000189 -0.000000075 -0.000000283 22 6 0.000000345 0.000000222 0.000000099 23 6 0.000001215 0.000000180 0.000000144 24 6 0.000000739 0.000000136 0.000000475 25 6 0.000001048 0.000000284 0.000000199 26 6 0.000001587 0.000000276 0.000000239 27 6 0.000001660 0.000000559 0.000000542 28 6 0.000001365 0.000000185 0.000000195 29 6 0.000000735 0.000000162 0.000000349 30 6 0.000000692 -0.000000033 0.000000040 31 6 0.000001458 0.000000269 0.000000253 32 1 -0.000001555 0.000000204 -0.000000801 33 1 -0.000000057 0.000000414 -0.000000279 34 1 -0.000000516 -0.000000722 0.000000414 35 1 -0.000001987 -0.000001314 0.000000293 36 1 -0.000000479 0.000000091 -0.000000247 37 1 0.000001580 0.000000136 0.000000481 38 1 0.000001856 0.000000247 0.000000445 39 1 0.000002091 0.000000344 0.000000519 40 1 0.000000521 0.000000152 0.000000049 41 1 0.000000262 0.000000149 -0.000000033 42 1 -0.000000667 0.000000549 -0.000000725 43 1 -0.000000106 0.000000670 -0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002091 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000061 Search for a local minimum. Step number 108 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 108 DE= 8.09D-11 DEPred=-1.41D-11 R=-5.75D+00 Trust test=-5.75D+00 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00088 0.00274 0.00395 0.00469 0.00639 Eigenvalues --- 0.01141 0.01503 0.01577 0.01690 0.01790 Eigenvalues --- 0.01815 0.01848 0.01990 0.02063 0.02075 Eigenvalues --- 0.02102 0.02117 0.02139 0.02148 0.02181 Eigenvalues --- 0.02193 0.02198 0.02212 0.02227 0.02363 Eigenvalues --- 0.02416 0.02490 0.02495 0.02507 0.02538 Eigenvalues --- 0.02678 0.03552 0.04391 0.04772 0.05059 Eigenvalues --- 0.05527 0.06244 0.06590 0.07043 0.07393 Eigenvalues --- 0.07739 0.08389 0.09351 0.12089 0.12720 Eigenvalues --- 0.15158 0.15730 0.15838 0.15952 0.15959 Eigenvalues --- 0.15994 0.16006 0.16011 0.16040 0.16150 Eigenvalues --- 0.16228 0.16474 0.18893 0.20811 0.22042 Eigenvalues --- 0.22668 0.22983 0.23051 0.23564 0.23748 Eigenvalues --- 0.23887 0.24281 0.24754 0.24802 0.24949 Eigenvalues --- 0.25070 0.25268 0.25735 0.25896 0.26316 Eigenvalues --- 0.27450 0.29128 0.32221 0.33723 0.34253 Eigenvalues --- 0.34397 0.34765 0.34976 0.35232 0.35333 Eigenvalues --- 0.35370 0.35405 0.35449 0.35580 0.35772 Eigenvalues --- 0.35835 0.35995 0.36186 0.36655 0.40186 Eigenvalues --- 0.40571 0.40800 0.41370 0.42085 0.42494 Eigenvalues --- 0.43417 0.44306 0.44776 0.45630 0.45795 Eigenvalues --- 0.46436 0.46659 0.46802 0.47455 0.48935 Eigenvalues --- 0.49602 0.51092 0.51725 0.52174 0.52416 Eigenvalues --- 0.53710 0.54396 0.55276 0.56167 0.57142 Eigenvalues --- 0.60196 0.67307 1.26998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-4.48351179D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36572 0.63428 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 0.00000 3.34601 R2 3.18949 -0.00000 -0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 -0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 -0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 -0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 -0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 -0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 -0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 -0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 -0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 0.00000 -0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 -0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 -0.00000 0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 -0.00000 0.00000 2.58233 R31 2.61501 -0.00000 -0.00000 0.00000 0.00000 2.61501 R32 2.05072 -0.00000 -0.00000 0.00000 0.00000 2.05072 R33 2.64675 -0.00000 -0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 -0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 -0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 -0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 -0.00000 0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 -0.00000 0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 -0.00000 0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 -0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 -0.00000 -0.00000 0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 -0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 0.00000 -0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 -0.00000 0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 -0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 -0.00000 0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 -0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 -0.00000 -0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 -0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 -0.00000 0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 -0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 -0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.07757 D59 3.14013 -0.00000 -0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 -0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 -0.00000 -0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09827 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 -0.00000 0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 -0.00000 -0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 -0.00000 -0.00000 -0.00000 -0.00000 -0.04511 D71 0.08473 0.00000 -0.00000 0.00000 -0.00000 0.08473 D72 -3.11444 0.00000 -0.00000 0.00000 -0.00000 -3.11445 D73 -3.06971 0.00000 -0.00000 0.00000 -0.00000 -3.06971 D74 0.01430 0.00000 -0.00000 0.00000 -0.00000 0.01430 D75 0.00585 -0.00000 0.00000 0.00000 0.00000 0.00585 D76 3.13683 -0.00000 -0.00000 -0.00000 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-0.00435 D95 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D97 3.13886 -0.00000 -0.00000 0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 -0.00000 0.00000 -0.00000 -0.00203 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 -0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.514113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196458 5.350186 7.723162 2 9 0 -0.349447 7.412021 1.489287 3 9 0 2.971400 10.154754 4.811131 4 8 0 2.745328 5.923760 5.047995 5 1 0 1.798640 5.737162 4.995732 6 7 0 5.143337 6.097620 1.608022 7 7 0 4.904019 8.155727 2.515006 8 7 0 4.750552 7.200114 3.456641 9 7 0 1.891746 7.720057 8.748353 10 7 0 -0.117113 9.163175 15.934880 11 6 0 5.137802 7.444181 1.428350 12 6 0 4.891398 5.983103 2.897803 13 6 0 4.430263 7.545459 4.817257 14 6 0 2.935072 7.315246 5.140264 15 6 0 2.024677 8.095433 4.133450 16 6 0 1.202127 7.392409 3.247973 17 6 0 0.435207 8.101035 2.335409 18 6 0 0.406682 9.497938 2.326280 19 6 0 1.253110 10.175409 3.178928 20 6 0 2.059717 9.487336 4.041070 21 6 0 2.584437 7.837524 6.475202 22 6 0 2.216613 7.116233 7.597412 23 6 0 1.753643 5.498227 9.345098 24 6 0 1.639258 6.840775 9.727413 25 6 0 1.264652 7.316666 11.067935 26 6 0 1.062192 6.429261 12.132865 27 6 0 0.706576 6.900057 13.386405 28 6 0 0.548772 8.276654 13.592377 29 6 0 0.751125 9.173231 12.534595 30 6 0 1.106033 8.692036 11.285536 31 6 0 0.181521 8.766096 14.884552 32 1 0 5.317176 7.915516 0.471498 33 1 0 4.802903 5.067309 3.463998 34 1 0 1.185820 6.309763 3.205645 35 1 0 -0.324379 9.998841 1.692567 36 1 0 2.602160 8.914917 6.603879 37 1 0 1.589027 4.616058 9.948806 38 1 0 1.185003 5.360337 11.995454 39 1 0 0.551819 6.208742 14.207454 40 1 0 0.628660 10.238496 12.697454 41 1 0 1.264266 9.377139 10.460279 42 1 0 4.686271 8.593317 4.959623 43 1 0 5.020481 6.926681 5.497956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042300 0.000000 3 F 5.671361 5.439233 0.000000 4 O 2.790478 4.945398 4.243645 0.000000 5 H 2.783323 4.440111 4.574337 0.966317 0.000000 6 N 6.829179 5.649109 5.606920 4.196914 4.774254 7 N 6.505908 5.404082 3.606012 4.007201 4.652616 8 N 5.305548 5.470410 3.705391 2.860492 3.636319 9 N 2.600030 7.603412 4.753432 4.200945 4.245316 10 N 9.344721 14.553201 11.587058 11.713737 11.622076 11 C 7.256789 5.487682 4.845999 4.597547 5.175918 12 C 5.563037 5.611790 4.974926 3.038497 3.745256 13 C 4.272399 5.825704 2.989438 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522381 3.618717 2.365658 2.464122 2.521124 16 C 5.018634 2.345366 3.633778 2.788992 2.479986 17 C 6.300561 1.344003 4.096247 4.175561 3.811058 18 C 7.038002 2.371358 3.630932 5.064755 4.817360 19 C 6.694979 3.613777 2.370029 4.878180 4.826636 20 C 5.540082 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800696 2.878962 2.392759 2.686602 22 C 1.770633 6.631843 4.191142 2.863749 2.974101 23 C 1.687803 8.354601 6.612340 4.430532 4.356157 24 C 2.559170 8.493997 6.076749 4.895024 4.861293 25 C 3.990340 9.714160 7.079218 6.353917 6.296954 26 C 4.679364 10.781665 8.433988 7.299580 7.208331 27 C 6.057571 11.954861 9.447634 8.639372 8.540979 28 C 6.762157 12.167135 9.300896 9.130577 9.050608 29 C 6.313046 11.238859 8.095981 8.401494 8.350948 30 C 5.004747 9.986158 6.894712 7.018373 6.983740 31 C 8.186202 13.473995 10.544458 10.555085 10.467964 32 H 8.300990 5.779275 5.417497 5.614786 6.131396 33 H 5.001405 5.995320 5.572366 2.734258 3.438096 34 H 4.727593 2.553018 4.533193 2.444447 1.976823 35 H 8.020767 2.594916 4.540035 6.106414 5.794827 36 H 3.758284 6.093416 2.210764 3.374654 3.651014 37 H 2.421034 9.118034 7.680091 5.202409 5.082692 38 H 4.390401 10.814041 8.819985 7.142776 7.036666 39 H 6.744479 12.806714 10.474553 9.422759 9.307673 40 H 7.148226 11.600373 8.227364 9.033905 8.997076 41 H 4.957534 9.324401 5.952467 6.588793 6.587584 42 H 4.934999 6.228736 2.323988 3.301758 4.061691 43 H 3.925810 6.718713 3.884703 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011833 6.936730 6.036997 0.000000 10 N 15.566914 14.363835 13.537142 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524448 12 C 1.319137 2.206125 1.346571 6.800284 14.323526 13 C 3.592200 2.428422 1.439835 4.682742 12.120114 14 C 4.340021 3.387498 2.478672 3.777659 11.369010 15 C 4.482754 3.303575 2.947891 4.632053 12.041640 16 C 4.460836 3.850182 3.559754 5.553117 12.877640 17 C 5.168100 4.472754 4.548739 6.587299 13.652063 18 C 5.874858 4.697147 5.042511 6.827100 13.622790 19 C 5.850639 4.224814 4.600175 6.120058 12.869205 20 C 5.188315 3.491721 3.579600 5.030905 12.095717 21 C 5.767553 4.600529 3.769623 2.379252 9.926794 22 C 6.743595 5.842392 4.855293 1.339705 8.896607 23 C 8.468273 7.977302 6.822889 2.304714 7.768964 24 C 8.874421 8.025371 7.009412 1.339942 6.856459 25 C 10.296612 9.332825 8.372388 2.436479 5.385724 26 C 11.293275 10.499693 9.459127 3.716078 4.829116 27 C 12.611861 11.721030 10.725856 4.856804 3.506407 28 C 13.018563 11.903401 11.024837 5.057464 2.591649 29 C 12.171315 10.893761 10.114241 4.212880 3.509398 30 C 10.802087 9.572593 8.763558 2.828318 4.830575 31 C 14.422434 13.254441 12.406671 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437894 33 H 2.149903 3.232512 2.133460 6.590623 14.018044 34 H 4.273096 4.208275 3.682804 5.762714 13.110035 35 H 6.717336 5.604429 6.058033 7.738746 14.268314 36 H 6.273223 4.753294 4.178665 2.555611 9.722328 37 H 9.186774 8.875799 7.669471 3.341785 7.708455 38 H 11.140500 10.560501 9.434472 4.075712 5.628158 39 H 13.410446 12.627183 11.584134 5.820761 3.487140 40 H 12.669043 11.238277 10.564771 4.851115 3.491908 41 H 10.206120 8.824229 8.120626 2.463806 5.650243 42 H 4.203646 2.493001 2.050390 4.788155 11.993894 43 H 3.979198 3.228329 2.077160 4.580777 11.845934 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546909 0.000000 15 C 4.175313 3.769197 2.560646 1.565626 0.000000 16 C 4.336271 3.964781 3.592623 2.567064 1.398178 17 C 4.834109 4.965840 4.735896 3.838490 2.399875 18 C 5.235235 5.726550 5.119213 4.367540 2.801926 19 C 5.061122 5.558021 4.437912 3.854396 2.415104 20 C 4.524975 4.648132 3.161146 2.586977 1.395406 21 C 5.669665 4.643138 2.498231 1.475729 2.421497 22 C 6.833609 5.524923 3.579629 2.567754 3.604817 23 C 8.826901 7.186670 5.644183 4.730535 5.829256 24 C 9.026536 7.612857 5.691741 4.790218 5.745880 25 C 10.389377 9.037850 7.010308 6.158537 7.019345 26 C 11.499013 10.007410 8.130678 7.293087 8.227585 27 C 12.764282 11.329797 9.365505 8.552041 9.422499 28 C 13.027500 11.768292 9.623064 8.834984 9.575095 29 C 12.065705 10.962962 8.703046 7.930817 8.565211 30 C 10.722706 9.592777 7.362322 6.557842 7.235481 31 C 14.400748 13.176120 10.995098 10.229279 10.928550 32 H 1.081618 3.130889 4.450751 5.275616 4.927760 33 H 3.147307 1.080318 2.848051 3.369255 4.163681 34 H 4.479269 3.732665 3.827617 2.795287 2.180166 35 H 6.035853 6.692016 6.195918 5.450901 3.885735 36 H 5.947994 5.250823 2.899895 2.193614 2.666094 37 H 9.653509 7.905131 6.556432 5.676224 6.790744 38 H 11.473043 9.843397 8.175144 7.340166 8.366416 39 H 13.633160 12.115736 10.247192 9.440242 10.354442 40 H 12.455250 11.502715 9.154351 8.424728 8.937771 41 H 10.015805 9.048017 6.724752 5.945212 6.499982 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769078 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538914 4.671885 4.971231 4.254827 2.987006 22 C 4.474715 5.641978 6.060792 5.459844 4.277185 23 C 6.408356 7.592670 8.189981 7.755528 6.643748 24 C 6.517555 7.594717 7.959681 7.358773 6.286141 25 C 7.820579 8.806829 9.050447 8.391005 7.397349 26 C 8.938039 9.958820 10.296387 9.707887 8.707699 27 C 10.162469 11.119375 11.365090 10.734021 9.790826 28 C 10.402666 11.258911 11.332990 10.608548 9.745572 29 C 9.466577 10.260254 10.219284 9.422572 8.599479 30 C 8.142523 8.994669 9.022573 8.242519 7.350122 31 C 11.761743 12.569314 12.581592 11.838753 11.028549 32 H 4.991602 5.228978 5.482448 5.380886 5.081684 33 H 4.291660 5.436357 6.344417 6.226956 5.233997 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942109 4.855710 4.843334 3.890895 2.681398 37 H 7.263537 8.452229 9.128723 8.766439 7.671521 38 H 8.980425 10.069265 10.546016 10.045929 9.003859 39 H 11.042381 12.022472 12.328916 11.741151 10.787877 40 H 9.885432 10.581972 10.399949 9.539195 8.805972 41 H 7.480666 8.266153 8.179974 7.324986 6.469244 42 H 4.063396 5.019999 5.105655 4.178575 2.922635 43 H 4.456361 5.692587 6.161009 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530404 2.223988 1.400601 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025744 4.730218 3.019367 2.507698 1.400912 27 C 7.222876 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329919 5.216392 4.264839 2.794077 29 C 6.470039 5.545690 4.968258 3.756249 2.421082 30 C 5.104428 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620882 5.694553 4.223811 32 H 6.596849 7.812234 9.863207 10.017690 11.360724 33 H 4.654356 5.288865 6.638601 7.237693 8.683241 34 H 3.870424 4.582635 6.218834 6.559042 7.926896 35 H 6.000508 7.045088 9.117837 8.853700 9.880112 36 H 1.085194 2.090698 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210319 4.846666 2.714176 2.746280 2.166531 39 H 8.159179 6.876608 5.058826 4.653252 3.404733 40 H 6.950263 6.187128 5.913884 4.624604 3.405423 41 H 4.471477 3.770235 4.065597 2.666618 2.148207 42 H 2.699242 3.903705 6.116558 5.923471 7.116796 43 H 2.778301 3.507894 5.245304 5.415566 6.729265 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715933 2.449945 1.429735 2.452040 3.716600 32 H 12.502054 13.750768 13.965156 12.959514 11.630999 33 H 9.539240 10.890042 11.444719 10.749476 9.379869 34 H 8.928876 10.209113 10.590500 9.768200 8.424146 35 H 11.120446 12.141300 12.055448 10.926478 9.786669 36 H 6.254573 7.324995 7.311832 6.218236 4.919958 37 H 2.887105 4.220481 5.268558 5.306243 4.316680 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323010 9.471840 9.578289 8.555810 7.269458 43 H 7.741932 8.991002 9.345494 8.531629 7.206627 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863407 4.163150 0.000000 34 H 11.976604 5.207890 3.833240 0.000000 35 H 13.259112 6.136645 7.331234 4.263732 0.000000 36 H 8.628510 6.780576 5.431961 4.510082 5.818978 37 H 6.600415 10.705367 7.251576 6.964296 10.039968 38 H 4.577451 12.506213 9.271505 8.840936 11.399274 39 H 2.671262 14.638928 11.610187 11.020525 13.105532 40 H 2.674190 13.298587 11.376387 10.287847 11.048677 41 H 4.595639 10.878335 8.946761 7.876843 8.932138 42 H 10.900772 4.582655 3.831870 4.532573 6.144573 43 H 10.719476 5.131384 2.764342 4.509978 7.244770 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611540 2.214939 0.000000 39 H 8.327163 4.663532 2.452276 0.000000 40 H 6.540506 6.331601 4.959713 4.304059 0.000000 41 H 4.107972 4.799475 4.300900 4.958593 2.480097 42 H 2.674046 7.092492 8.497880 10.406838 8.890717 43 H 3.320305 6.076505 7.705959 9.815281 9.060297 41 42 43 41 H 0.000000 42 H 6.525466 0.000000 43 H 6.688688 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169513 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941423200 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000054 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 2443 2016. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3198 1142. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000840 0.000000109 0.000000268 2 9 -0.000001188 -0.000001354 0.000000587 3 9 -0.000001203 0.000000041 -0.000000431 4 8 0.000000052 -0.000000033 0.000000058 5 1 0.000000124 -0.000000325 0.000000284 6 7 -0.000000777 0.000000324 -0.000000513 7 7 -0.000001165 0.000000327 -0.000000686 8 7 -0.000000685 0.000000402 -0.000000517 9 7 0.000000381 0.000000132 0.000000043 10 7 0.000001592 0.000000328 0.000000344 11 6 -0.000001202 0.000000224 -0.000000669 12 6 -0.000000428 0.000000352 -0.000000480 13 6 -0.000000456 0.000000452 -0.000000513 14 6 -0.000000340 0.000000040 -0.000000121 15 6 -0.000000787 -0.000000374 -0.000000039 16 6 -0.000000755 -0.000000693 0.000000261 17 6 -0.000001202 -0.000001025 0.000000340 18 6 -0.000001645 -0.000001063 0.000000168 19 6 -0.000001618 -0.000000570 -0.000000093 20 6 -0.000001232 -0.000000440 -0.000000199 21 6 -0.000000177 0.000000069 -0.000000084 22 6 0.000000312 0.000000096 -0.000000002 23 6 0.000001184 0.000000127 0.000000304 24 6 0.000000871 0.000000162 0.000000172 25 6 0.000001025 0.000000197 0.000000249 26 6 0.000001522 0.000000244 0.000000405 27 6 0.000001671 0.000000314 0.000000415 28 6 0.000001314 0.000000268 0.000000318 29 6 0.000000817 0.000000194 0.000000168 30 6 0.000000675 0.000000200 0.000000131 31 6 0.000001491 0.000000277 0.000000258 32 1 -0.000001567 0.000000219 -0.000000745 33 1 -0.000000040 0.000000394 -0.000000316 34 1 -0.000000465 -0.000000692 0.000000365 35 1 -0.000001897 -0.000001315 0.000000295 36 1 -0.000000460 0.000000076 -0.000000253 37 1 0.000001575 0.000000175 0.000000459 38 1 0.000001819 0.000000280 0.000000470 39 1 0.000002074 0.000000341 0.000000509 40 1 0.000000540 0.000000182 0.000000052 41 1 0.000000283 0.000000127 0.000000006 42 1 -0.000000746 0.000000520 -0.000000689 43 1 -0.000000126 0.000000690 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 RMS 0.000000723 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 0.000000014 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 23 109 DE= -5.96D-11 DEPred=-2.51D-11 R= 2.37D+00 Trust test= 2.37D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00070 0.00284 0.00394 0.00467 0.00631 Eigenvalues --- 0.01139 0.01509 0.01584 0.01694 0.01806 Eigenvalues --- 0.01836 0.01847 0.01981 0.02057 0.02075 Eigenvalues --- 0.02089 0.02118 0.02139 0.02148 0.02181 Eigenvalues --- 0.02191 0.02198 0.02212 0.02226 0.02356 Eigenvalues --- 0.02423 0.02487 0.02495 0.02507 0.02540 Eigenvalues --- 0.02647 0.03556 0.04404 0.04747 0.05060 Eigenvalues --- 0.05533 0.06311 0.06607 0.07188 0.07376 Eigenvalues --- 0.07789 0.08385 0.09364 0.11877 0.12753 Eigenvalues --- 0.15272 0.15721 0.15856 0.15952 0.15957 Eigenvalues --- 0.15993 0.16006 0.16010 0.16041 0.16157 Eigenvalues --- 0.16231 0.16459 0.18927 0.21194 0.22039 Eigenvalues --- 0.22670 0.22961 0.23041 0.23625 0.23743 Eigenvalues --- 0.23868 0.24330 0.24779 0.24824 0.24947 Eigenvalues --- 0.25059 0.25304 0.25755 0.25898 0.26373 Eigenvalues --- 0.27543 0.29102 0.32313 0.33747 0.34273 Eigenvalues --- 0.34364 0.34725 0.34976 0.35228 0.35333 Eigenvalues --- 0.35369 0.35401 0.35450 0.35582 0.35763 Eigenvalues --- 0.35834 0.35998 0.36204 0.36653 0.40289 Eigenvalues --- 0.40815 0.41061 0.41519 0.42077 0.42501 Eigenvalues --- 0.43370 0.44328 0.44816 0.45636 0.45985 Eigenvalues --- 0.46454 0.46655 0.46807 0.47537 0.48999 Eigenvalues --- 0.49554 0.51178 0.51694 0.52257 0.52457 Eigenvalues --- 0.53720 0.54359 0.55180 0.56110 0.57093 Eigenvalues --- 0.60181 0.67568 1.26961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.76287952D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.86050 0.13950 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.34601 -0.00000 -0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 -0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 -0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 0.00000 -0.00000 0.00000 0.00000 2.65958 R7 2.56721 -0.00000 -0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 -0.00000 -0.00000 0.00000 -0.00000 2.49281 R9 2.55178 -0.00000 -0.00000 0.00000 0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 -0.00000 0.00000 0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 -0.00000 -0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 -0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 -0.00000 -0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 -0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 -0.00000 0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 -0.00000 -0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 -0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 D96 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 -0.00000 0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 0.00000 -0.00203 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.422968D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196460 5.350186 7.723163 2 9 0 -0.349446 7.412017 1.489285 3 9 0 2.971396 10.154754 4.811131 4 8 0 2.745329 5.923760 5.047996 5 1 0 1.798641 5.737161 4.995732 6 7 0 5.143338 6.097623 1.608023 7 7 0 4.904019 8.155729 2.515006 8 7 0 4.750552 7.200117 3.456641 9 7 0 1.891745 7.720057 8.748353 10 7 0 -0.117111 9.163176 15.934880 11 6 0 5.137802 7.444184 1.428351 12 6 0 4.891398 5.983105 2.897803 13 6 0 4.430262 7.545461 4.817257 14 6 0 2.935071 7.315246 5.140265 15 6 0 2.024676 8.095432 4.133449 16 6 0 1.202127 7.392406 3.247972 17 6 0 0.435207 8.101032 2.335407 18 6 0 0.406681 9.497935 2.326278 19 6 0 1.253107 10.175407 3.178927 20 6 0 2.059714 9.487335 4.041070 21 6 0 2.584436 7.837524 6.475202 22 6 0 2.216613 7.116233 7.597412 23 6 0 1.753644 5.498227 9.345099 24 6 0 1.639259 6.840775 9.727413 25 6 0 1.264653 7.316666 11.067935 26 6 0 1.062183 6.429260 12.132864 27 6 0 0.706568 6.900057 13.386403 28 6 0 0.548773 8.276654 13.592378 29 6 0 0.751134 9.173231 12.534598 30 6 0 1.106042 8.692036 11.285539 31 6 0 0.181523 8.766096 14.884552 32 1 0 5.317177 7.915519 0.471498 33 1 0 4.802902 5.067311 3.463998 34 1 0 1.185821 6.309760 3.205645 35 1 0 -0.324381 9.998837 1.692564 36 1 0 2.602158 8.914917 6.603878 37 1 0 1.589031 4.616058 9.948806 38 1 0 1.184987 5.360336 11.995451 39 1 0 0.551804 6.208741 14.207451 40 1 0 0.628676 10.238497 12.697458 41 1 0 1.264281 9.377140 10.460283 42 1 0 4.686269 8.593319 4.959623 43 1 0 5.020481 6.926683 5.497956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042301 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783323 4.440111 4.574337 0.966317 0.000000 6 N 6.829179 5.649106 5.606920 4.196914 4.774254 7 N 6.505909 5.404083 3.606013 4.007202 4.652617 8 N 5.305548 5.470409 3.705391 2.860492 3.636319 9 N 2.600030 7.603413 4.753432 4.200944 4.245317 10 N 9.344721 14.553204 11.587057 11.713737 11.622076 11 C 7.256789 5.487681 4.846000 4.597548 5.175918 12 C 5.563036 5.611787 4.974926 3.038497 3.745255 13 C 4.272399 5.825703 2.989439 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522381 3.618717 2.365658 2.464122 2.521124 16 C 5.018634 2.345366 3.633778 2.788992 2.479986 17 C 6.300561 1.344003 4.096247 4.175561 3.811058 18 C 7.038003 2.371358 3.630932 5.064755 4.817359 19 C 6.694980 3.613777 2.370029 4.878181 4.826636 20 C 5.540083 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800696 2.878962 2.392759 2.686602 22 C 1.770633 6.631844 4.191141 2.863749 2.974102 23 C 1.687803 8.354603 6.612339 4.430532 4.356158 24 C 2.559170 8.493999 6.076749 4.895024 4.861294 25 C 3.990340 9.714162 7.079217 6.353917 6.296955 26 C 4.679364 10.781663 8.433988 7.299580 7.208330 27 C 6.057571 11.954860 9.447634 8.639371 8.540979 28 C 6.762157 12.167138 9.300895 9.130577 9.050609 29 C 6.313046 11.238865 8.095980 8.401493 8.350950 30 C 5.004747 9.986164 6.894711 7.018373 6.983742 31 C 8.186202 13.473998 10.544456 10.555085 10.467965 32 H 8.300991 5.779275 5.417498 5.614787 6.131396 33 H 5.001405 5.995317 5.572366 2.734257 3.438094 34 H 4.727594 2.553018 4.533193 2.444447 1.976823 35 H 8.020768 2.594916 4.540035 6.106414 5.794827 36 H 3.758284 6.093417 2.210764 3.374654 3.651014 37 H 2.421033 9.118035 7.680091 5.202409 5.082692 38 H 4.390401 10.814037 8.819986 7.142776 7.036664 39 H 6.744479 12.806711 10.474553 9.422759 9.307672 40 H 7.148227 11.600381 8.227363 9.033905 8.997079 41 H 4.957534 9.324410 5.952465 6.588793 6.587588 42 H 4.934999 6.228735 2.323988 3.301758 4.061691 43 H 3.925810 6.718713 3.884703 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011833 6.936730 6.036997 0.000000 10 N 15.566913 14.363834 13.537141 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524447 12 C 1.319137 2.206125 1.346571 6.800283 14.323526 13 C 3.592200 2.428422 1.439835 4.682742 12.120113 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482753 3.303576 2.947891 4.632053 12.041640 16 C 4.460834 3.850183 3.559753 5.553118 12.877641 17 C 5.168098 4.472754 4.548738 6.587300 13.652065 18 C 5.874856 4.697147 5.042510 6.827101 13.622792 19 C 5.850638 4.224814 4.600174 6.120059 12.869206 20 C 5.188314 3.491721 3.579600 5.030905 12.095717 21 C 5.767553 4.600529 3.769623 2.379251 9.926793 22 C 6.743595 5.842393 4.855292 1.339705 8.896607 23 C 8.468273 7.977302 6.822889 2.304714 7.768964 24 C 8.874421 8.025371 7.009412 1.339942 6.856459 25 C 10.296612 9.332825 8.372388 2.436479 5.385724 26 C 11.293276 10.499694 9.459129 3.716078 4.829116 27 C 12.611862 11.721031 10.725857 4.856804 3.506407 28 C 13.018562 11.903401 11.024837 5.057464 2.591649 29 C 12.171314 10.893759 10.114239 4.212880 3.509397 30 C 10.802086 9.572591 8.763556 2.828318 4.830575 31 C 14.422434 13.254440 12.406670 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437893 33 H 2.149903 3.232512 2.133460 6.590623 14.018044 34 H 4.273094 4.208275 3.682803 5.762715 13.110036 35 H 6.717333 5.604429 6.058032 7.738748 14.268317 36 H 6.273222 4.753295 4.178665 2.555611 9.722328 37 H 9.186773 8.875799 7.669471 3.341785 7.708455 38 H 11.140502 10.560504 9.434475 4.075712 5.628158 39 H 13.410448 12.627185 11.584136 5.820761 3.487140 40 H 12.669041 11.238274 10.564767 4.851115 3.491908 41 H 10.206117 8.824226 8.120623 2.463806 5.650243 42 H 4.203646 2.493001 2.050390 4.788155 11.993893 43 H 3.979198 3.228329 2.077160 4.580776 11.845933 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769196 2.560646 1.565626 0.000000 16 C 4.336271 3.964779 3.592623 2.567064 1.398178 17 C 4.834109 4.965837 4.735896 3.838490 2.399875 18 C 5.235234 5.726548 5.119213 4.367540 2.801926 19 C 5.061122 5.558020 4.437912 3.854396 2.415104 20 C 4.524974 4.648131 3.161146 2.586977 1.395406 21 C 5.669665 4.643137 2.498231 1.475729 2.421498 22 C 6.833609 5.524923 3.579628 2.567754 3.604817 23 C 8.826901 7.186670 5.644183 4.730535 5.829256 24 C 9.026536 7.612856 5.691741 4.790218 5.745881 25 C 10.389376 9.037850 7.010307 6.158537 7.019345 26 C 11.499015 10.007411 8.130680 7.293087 8.227585 27 C 12.764283 11.329798 9.365506 8.552041 9.422499 28 C 13.027500 11.768291 9.623063 8.834984 9.575096 29 C 12.065703 10.962961 8.703044 7.930817 8.565212 30 C 10.722704 9.592775 7.362319 6.557842 7.235482 31 C 14.400747 13.176119 10.995097 10.229278 10.928550 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369254 4.163679 34 H 4.479269 3.732663 3.827617 2.795287 2.180166 35 H 6.035851 6.692014 6.195918 5.450901 3.885735 36 H 5.947994 5.250822 2.899895 2.193614 2.666095 37 H 9.653509 7.905131 6.556431 5.676224 6.790744 38 H 11.473046 9.843399 8.175148 7.340167 8.366415 39 H 13.633162 12.115738 10.247194 9.440243 10.354441 40 H 12.455247 11.502712 9.154347 8.424727 8.937773 41 H 10.015802 9.048013 6.724747 5.945212 6.499985 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538914 4.671886 4.971231 4.254828 2.987007 22 C 4.474715 5.641979 6.060793 5.459844 4.277185 23 C 6.408357 7.592671 8.189983 7.755529 6.643748 24 C 6.517556 7.594718 7.959682 7.358774 6.286141 25 C 7.820580 8.806830 9.050448 8.391007 7.397349 26 C 8.938038 9.958819 10.296386 9.707886 8.707699 27 C 10.162468 11.119374 11.365089 10.734020 9.790826 28 C 10.402667 11.258913 11.332992 10.608549 9.745572 29 C 9.466581 10.260259 10.219289 9.422575 8.599481 30 C 8.142527 8.994674 9.022578 8.242522 7.350124 31 C 11.761745 12.569316 12.581594 11.838755 11.028549 32 H 4.991602 5.228978 5.482447 5.380886 5.081684 33 H 4.291657 5.436354 6.344414 6.226954 5.233995 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843334 3.890896 2.681398 37 H 7.263538 8.452230 9.128724 8.766440 7.671521 38 H 8.980422 10.069261 10.546012 10.045927 9.003858 39 H 11.042379 12.022469 12.328913 11.741150 10.787876 40 H 9.885436 10.581979 10.399956 9.539200 8.805974 41 H 7.480672 8.266161 8.179982 7.324992 6.469247 42 H 4.063396 5.019999 5.105655 4.178575 2.922635 43 H 4.456361 5.692587 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025744 4.730218 3.019367 2.507698 1.400912 27 C 7.222876 5.986600 4.403821 3.776457 2.420808 28 C 7.415588 6.329919 5.216392 4.264839 2.794077 29 C 6.470038 5.545690 4.968259 3.756249 2.421082 30 C 5.104427 4.161586 3.792772 2.477750 1.401482 31 C 8.795079 7.743775 6.620882 5.694553 4.223811 32 H 6.596849 7.812234 9.863207 10.017690 11.360724 33 H 4.654355 5.288864 6.638600 7.237692 8.683241 34 H 3.870425 4.582636 6.218835 6.559043 7.926897 35 H 6.000509 7.045090 9.117838 8.853702 9.880115 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210319 4.846666 2.714176 2.746280 2.166531 39 H 8.159179 6.876608 5.058826 4.653253 3.404733 40 H 6.950262 6.187127 5.913884 4.624604 3.405423 41 H 4.471476 3.770234 4.065597 2.666618 2.148207 42 H 2.699242 3.903705 6.116558 5.923471 7.116796 43 H 2.778301 3.507893 5.245304 5.415565 6.729264 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715933 2.449944 1.429735 2.452040 3.716600 32 H 12.502055 13.750769 13.965156 12.959513 11.630998 33 H 9.539241 10.890043 11.444718 10.749474 9.379867 34 H 8.928875 10.209112 10.590502 9.768203 8.424149 35 H 11.120445 12.141300 12.055451 10.926485 9.786675 36 H 6.254573 7.324996 7.311832 6.218235 4.919957 37 H 2.887105 4.220481 5.268558 5.306243 4.316680 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323012 9.471841 9.578288 8.555807 7.269455 43 H 7.741934 8.991004 9.345493 8.531625 7.206623 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863406 4.163150 0.000000 34 H 11.976605 5.207890 3.833237 0.000000 35 H 13.259115 6.136643 7.331231 4.263732 0.000000 36 H 8.628509 6.780576 5.431961 4.510082 5.818980 37 H 6.600415 10.705367 7.251575 6.964297 10.039970 38 H 4.577450 12.506216 9.271508 8.840933 11.399270 39 H 2.671262 14.638930 11.610189 11.020523 13.105530 40 H 2.674189 13.298585 11.376384 10.287852 11.048686 41 H 4.595639 10.878333 8.946757 7.876849 8.932147 42 H 10.900771 4.582655 3.831870 4.532573 6.144572 43 H 10.719475 5.131384 2.764343 4.509978 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611541 2.214939 0.000000 39 H 8.327163 4.663532 2.452276 0.000000 40 H 6.540505 6.331602 4.959713 4.304058 0.000000 41 H 4.107970 4.799476 4.300900 4.958593 2.480097 42 H 2.674046 7.092492 8.497884 10.406840 8.890712 43 H 3.320305 6.076504 7.705965 9.815284 9.060292 41 42 43 41 H 0.000000 42 H 6.525460 0.000000 43 H 6.688681 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169514 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941530757 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2874 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2854. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2503 1724. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000852 0.000000100 0.000000218 2 9 -0.000001184 -0.000001343 0.000000597 3 9 -0.000001249 -0.000000003 -0.000000485 4 8 0.000000071 -0.000000035 0.000000050 5 1 0.000000108 -0.000000322 0.000000290 6 7 -0.000000760 0.000000286 -0.000000511 7 7 -0.000001182 0.000000314 -0.000000686 8 7 -0.000000661 0.000000381 -0.000000558 9 7 0.000000388 0.000000131 0.000000023 10 7 0.000001591 0.000000334 0.000000360 11 6 -0.000001207 0.000000287 -0.000000661 12 6 -0.000000451 0.000000362 -0.000000430 13 6 -0.000000463 0.000000441 -0.000000517 14 6 -0.000000318 0.000000040 -0.000000133 15 6 -0.000000794 -0.000000337 -0.000000037 16 6 -0.000000778 -0.000000683 0.000000246 17 6 -0.000001187 -0.000001024 0.000000339 18 6 -0.000001602 -0.000001021 0.000000192 19 6 -0.000001619 -0.000000713 -0.000000079 20 6 -0.000001210 -0.000000343 -0.000000180 21 6 -0.000000172 0.000000072 -0.000000134 22 6 0.000000295 0.000000100 0.000000049 23 6 0.000001172 0.000000139 0.000000333 24 6 0.000000866 0.000000161 0.000000212 25 6 0.000001029 0.000000204 0.000000235 26 6 0.000001532 0.000000244 0.000000413 27 6 0.000001681 0.000000351 0.000000424 28 6 0.000001312 0.000000282 0.000000327 29 6 0.000000797 0.000000168 0.000000192 30 6 0.000000660 0.000000199 0.000000128 31 6 0.000001496 0.000000263 0.000000222 32 1 -0.000001565 0.000000219 -0.000000761 33 1 -0.000000039 0.000000398 -0.000000323 34 1 -0.000000467 -0.000000702 0.000000363 35 1 -0.000001903 -0.000001317 0.000000304 36 1 -0.000000462 0.000000092 -0.000000247 37 1 0.000001568 0.000000156 0.000000472 38 1 0.000001833 0.000000268 0.000000466 39 1 0.000002086 0.000000334 0.000000511 40 1 0.000000531 0.000000180 0.000000043 41 1 0.000000274 0.000000126 -0.000000003 42 1 -0.000000741 0.000000526 -0.000000688 43 1 -0.000000127 0.000000688 -0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000014 Search for a local minimum. Step number 110 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 110 Trust test= 0.00D+00 RLast= 1.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00078 0.00275 0.00401 0.00470 0.00643 Eigenvalues --- 0.01140 0.01510 0.01583 0.01695 0.01800 Eigenvalues --- 0.01817 0.01851 0.01988 0.02060 0.02074 Eigenvalues --- 0.02091 0.02117 0.02139 0.02148 0.02180 Eigenvalues --- 0.02192 0.02199 0.02212 0.02227 0.02368 Eigenvalues --- 0.02413 0.02488 0.02494 0.02508 0.02541 Eigenvalues --- 0.02667 0.03558 0.04398 0.04746 0.05048 Eigenvalues --- 0.05529 0.06291 0.06683 0.07091 0.07368 Eigenvalues --- 0.07745 0.08387 0.09352 0.12040 0.12748 Eigenvalues --- 0.15271 0.15737 0.15805 0.15950 0.15958 Eigenvalues --- 0.15994 0.16006 0.16010 0.16046 0.16151 Eigenvalues --- 0.16213 0.16458 0.18905 0.21017 0.22038 Eigenvalues --- 0.22668 0.22957 0.23041 0.23573 0.23709 Eigenvalues --- 0.23876 0.24288 0.24770 0.24830 0.24952 Eigenvalues --- 0.25064 0.25285 0.25745 0.25898 0.26345 Eigenvalues --- 0.27466 0.29128 0.32139 0.33759 0.34228 Eigenvalues --- 0.34369 0.34733 0.34975 0.35229 0.35335 Eigenvalues --- 0.35370 0.35402 0.35451 0.35582 0.35748 Eigenvalues --- 0.35837 0.36001 0.36213 0.36656 0.40229 Eigenvalues --- 0.40699 0.40864 0.41443 0.42041 0.42498 Eigenvalues --- 0.43385 0.44359 0.44821 0.45632 0.45904 Eigenvalues --- 0.46470 0.46662 0.46792 0.47565 0.48891 Eigenvalues --- 0.49614 0.51056 0.51695 0.52236 0.52432 Eigenvalues --- 0.53724 0.54385 0.55244 0.56091 0.57062 Eigenvalues --- 0.60108 0.67317 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-4.20632283D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.76758686D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53168 R14 2.53212 0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 -0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 -0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 -0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 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A45 2.01050 -0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 -0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 -0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00001 -0.00001 3.13408 D5 -2.86982 0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 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0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 -0.00000 -0.00000 -3.07159 D38 1.16781 0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04701 D40 -3.12787 0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08429 -0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 0.00000 0.00000 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0.00006 0.00006 0.07058 D82 -3.07089 0.00000 0.00000 0.00006 0.00006 -3.07083 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00001 0.00001 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00257 D86 -3.13376 0.00000 0.00000 0.00001 0.00001 -3.13375 D87 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00001 -0.00001 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-6.495692D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196438 5.350188 7.723158 2 9 0 -0.349434 7.412047 1.489265 3 9 0 2.971407 10.154756 4.811136 4 8 0 2.745307 5.923763 5.047993 5 1 0 1.798618 5.737171 4.995725 6 7 0 5.143334 6.097602 1.608033 7 7 0 4.904029 8.155712 2.515013 8 7 0 4.750548 7.200102 3.456649 9 7 0 1.891738 7.720059 8.748353 10 7 0 -0.117099 9.163166 15.934888 11 6 0 5.137811 7.444163 1.428360 12 6 0 4.891387 5.983088 2.897813 13 6 0 4.430255 7.545450 4.817263 14 6 0 2.935060 7.315247 5.140263 15 6 0 2.024677 8.095441 4.133444 16 6 0 1.202128 7.392423 3.247961 17 6 0 0.435219 8.101055 2.335392 18 6 0 0.406704 9.497958 2.326264 19 6 0 1.253129 10.175423 3.178919 20 6 0 2.059726 9.487345 4.041067 21 6 0 2.584425 7.837526 6.475201 22 6 0 2.216601 7.116235 7.597410 23 6 0 1.753629 5.498228 9.345096 24 6 0 1.639253 6.840777 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062254 6.429263 12.132881 27 6 0 0.706641 6.900057 13.386422 28 6 0 0.548779 8.276649 13.592383 29 6 0 0.751070 9.173224 12.534587 30 6 0 1.105976 8.692031 11.285526 31 6 0 0.181532 8.766089 14.884558 32 1 0 5.317195 7.915495 0.471508 33 1 0 4.802880 5.067296 3.464008 34 1 0 1.185816 6.309777 3.205632 35 1 0 -0.324349 9.998867 1.692544 36 1 0 2.602153 8.914918 6.603878 37 1 0 1.589008 4.616061 9.948803 38 1 0 1.185115 5.360344 11.995480 39 1 0 0.551933 6.208745 14.207483 40 1 0 0.628560 10.238485 12.697436 41 1 0 1.264162 9.377132 10.460258 42 1 0 4.686269 8.593307 4.959628 43 1 0 5.020466 6.926669 5.497965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042311 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790476 4.945398 4.243645 0.000000 5 H 2.783326 4.440113 4.574337 0.966317 0.000000 6 N 6.829171 5.649103 5.606927 4.196912 4.774253 7 N 6.505904 5.404078 3.606020 4.007200 4.652617 8 N 5.305541 5.470406 3.705396 2.860491 3.636318 9 N 2.600030 7.603426 4.753432 4.200944 4.245319 10 N 9.344719 14.553228 11.587061 11.713736 11.622078 11 C 7.256783 5.487677 4.846008 4.597546 5.175918 12 C 5.563027 5.611785 4.974931 3.038494 3.745254 13 C 4.272393 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522385 3.618717 2.365658 2.464122 2.521125 16 C 5.018642 2.345366 3.633778 2.788992 2.479988 17 C 6.300570 1.344003 4.096247 4.175561 3.811060 18 C 7.038012 2.371358 3.630932 5.064755 4.817361 19 C 6.694986 3.613777 2.370029 4.878180 4.826637 20 C 5.540086 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800700 2.878962 2.392759 2.686602 22 C 1.770634 6.631853 4.191141 2.863748 2.974103 23 C 1.687803 8.354619 6.612339 4.430531 4.356161 24 C 2.559170 8.494016 6.076748 4.895023 4.861297 25 C 3.990339 9.714182 7.079218 6.353916 6.296958 26 C 4.679363 10.781711 8.433986 7.299579 7.208343 27 C 6.057570 11.954906 9.447633 8.639370 8.540990 28 C 6.762156 12.167160 9.300898 9.130576 9.050611 29 C 6.313045 11.238861 8.095987 8.401493 8.350943 30 C 5.004747 9.986156 6.894717 7.018372 6.983734 31 C 8.186201 13.474021 10.544460 10.555084 10.467967 32 H 8.300985 5.779271 5.417507 5.614785 6.131396 33 H 5.001393 5.995315 5.572369 2.734255 3.438093 34 H 4.727601 2.553019 4.533193 2.444446 1.976826 35 H 8.020778 2.594916 4.540035 6.106414 5.794829 36 H 3.758284 6.093419 2.210763 3.374653 3.651014 37 H 2.421034 9.118052 7.680090 5.202408 5.082696 38 H 4.390400 10.814106 8.819978 7.142774 7.036686 39 H 6.744478 12.806774 10.474550 9.422758 9.307689 40 H 7.148226 11.600359 8.227373 9.033905 8.997067 41 H 4.957533 9.324375 5.952476 6.588791 6.587570 42 H 4.934995 6.228731 2.323989 3.301758 4.061691 43 H 3.925801 6.718712 3.884703 2.526785 3.470944 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011829 6.936729 6.036993 0.000000 10 N 15.566908 14.363834 13.537137 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800278 14.323518 13 C 3.592200 2.428422 1.439835 4.682737 12.120109 14 C 4.340021 3.387500 2.478672 3.777659 11.369011 15 C 4.482754 3.303576 2.947891 4.632059 12.041650 16 C 4.460832 3.850180 3.559750 5.553127 12.877656 17 C 5.168097 4.472752 4.548736 6.587312 13.652085 18 C 5.874857 4.697146 5.042509 6.827114 13.622816 19 C 5.850641 4.224816 4.600175 6.120068 12.869225 20 C 5.188318 3.491725 3.579602 5.030911 12.095729 21 C 5.767553 4.600531 3.769622 2.379251 9.926795 22 C 6.743591 5.842391 4.855289 1.339705 8.896608 23 C 8.468263 7.977296 6.822881 2.304714 7.768961 24 C 8.874414 8.025367 7.009405 1.339942 6.856458 25 C 10.296605 9.332822 8.372381 2.436479 5.385723 26 C 11.293256 10.499678 9.459108 3.716077 4.829116 27 C 12.611844 11.721018 10.725838 4.856804 3.506407 28 C 13.018556 11.903400 11.024832 5.057465 2.591648 29 C 12.171319 10.893771 10.114247 4.212882 3.509397 30 C 10.802092 9.572603 8.763566 2.828321 4.830575 31 C 14.422428 13.254440 12.406665 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437894 33 H 2.149903 3.232512 2.133461 6.590615 14.018032 34 H 4.273089 4.208270 3.682799 5.762724 13.110049 35 H 6.717333 5.604427 6.058030 7.738763 14.268347 36 H 6.273224 4.753298 4.178667 2.555612 9.722330 37 H 9.186764 8.875794 7.669463 3.341785 7.708450 38 H 11.140471 10.560475 9.434440 4.075709 5.628158 39 H 13.410423 12.627163 11.584109 5.820760 3.487140 40 H 12.669055 11.238296 10.564786 4.851118 3.491907 41 H 10.206134 8.824251 8.120646 2.463811 5.650243 42 H 4.203646 2.493000 2.050390 4.788152 11.993891 43 H 3.979198 3.228328 2.077160 4.580767 11.845921 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260436 1.546910 0.000000 15 C 4.175314 3.769197 2.560645 1.565627 0.000000 16 C 4.336268 3.964777 3.592621 2.567064 1.398178 17 C 4.834107 4.965836 4.735894 3.838490 2.399874 18 C 5.235235 5.726548 5.119211 4.367540 2.801926 19 C 5.061125 5.558022 4.437911 3.854396 2.415104 20 C 4.524979 4.648133 3.161146 2.586977 1.395405 21 C 5.669666 4.643136 2.498230 1.475729 2.421500 22 C 6.833607 5.524918 3.579624 2.567754 3.604822 23 C 8.826894 7.186659 5.644175 4.730534 5.829262 24 C 9.026531 7.612847 5.691734 4.790217 5.745887 25 C 10.389373 9.037841 7.010300 6.158537 7.019353 26 C 11.498998 10.007388 8.130657 7.293084 8.227600 27 C 12.764269 11.329777 9.365486 8.552039 9.422514 28 C 13.027498 11.768283 9.623057 8.834984 9.575105 29 C 12.065713 10.962965 8.703054 7.930820 8.565214 30 C 10.722714 9.592781 7.362330 6.557845 7.235483 31 C 14.400745 13.176111 10.995092 10.229279 10.928560 32 H 1.081618 3.130889 4.450751 5.275617 4.927761 33 H 3.147307 1.080318 2.848051 3.369254 4.163679 34 H 4.479263 3.732658 3.827614 2.795287 2.180165 35 H 6.035850 6.692013 6.195916 5.450902 3.885735 36 H 5.947998 5.250823 2.899896 2.193614 2.666096 37 H 9.653503 7.905120 6.556425 5.676224 6.790751 38 H 11.473017 9.843363 8.175110 7.340160 8.366435 39 H 13.633140 12.115709 10.247165 9.440239 10.354461 40 H 12.455266 11.502726 9.154368 8.424732 8.937770 41 H 10.015823 9.048031 6.724775 5.945218 6.499976 42 H 3.740893 3.332626 1.088033 2.175499 2.830993 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538917 4.671889 4.971235 4.254831 2.987008 22 C 4.474722 5.641987 6.060801 5.459851 4.277189 23 C 6.408368 7.592685 8.189997 7.755539 6.643754 24 C 6.517568 7.594733 7.959698 7.358786 6.286148 25 C 7.820593 8.806848 9.050467 8.391021 7.397357 26 C 8.938067 9.958858 10.296425 9.707913 8.707713 27 C 10.162496 11.119412 11.365128 10.734048 9.790841 28 C 10.402681 11.258933 11.333014 10.608566 9.745583 29 C 9.466580 10.260258 10.219290 9.422579 8.599485 30 C 8.142523 8.994669 9.022576 8.242523 7.350126 31 C 11.761759 12.569336 12.581617 11.838773 11.028560 32 H 4.991600 5.228976 5.482448 5.380890 5.081689 33 H 4.291655 5.436353 6.344415 6.226955 5.233997 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855713 4.843337 3.890898 2.681399 37 H 7.263549 8.452244 9.128738 8.766450 7.671527 38 H 8.980463 10.069316 10.546066 10.045962 9.003875 39 H 11.042417 12.022520 12.328965 11.741185 10.787895 40 H 9.885425 10.581963 10.399943 9.539195 8.805974 41 H 7.480652 8.266134 8.179957 7.324977 6.469242 42 H 4.063393 5.019995 5.105651 4.178572 2.922633 43 H 4.456360 5.692586 6.161007 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025741 4.730216 3.019366 2.507698 1.400912 27 C 7.222874 5.986599 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216390 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421082 30 C 5.104432 4.161589 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596850 7.812233 9.863201 10.017687 11.360722 33 H 4.654353 5.288857 6.638586 7.237680 8.683229 34 H 3.870427 4.582642 6.218846 6.559054 7.926909 35 H 6.000514 7.045100 9.117856 8.853721 9.880138 36 H 1.085194 2.090698 4.461842 3.871138 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941247 38 H 6.210313 4.846662 2.714177 2.746279 2.166531 39 H 8.159175 6.876607 5.058825 4.653252 3.404733 40 H 6.950268 6.187130 5.913882 4.624604 3.405423 41 H 4.471484 3.770238 4.065595 2.666618 2.148207 42 H 2.699242 3.903702 6.116552 5.923465 7.116790 43 H 2.778298 3.507886 5.245291 5.415552 6.729251 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502041 13.750757 13.965156 12.959524 11.631009 33 H 9.539214 10.890018 11.444706 10.749475 9.379870 34 H 8.928904 10.209140 10.590514 9.768200 8.424144 35 H 11.120493 12.141349 12.055478 10.926487 9.786672 36 H 6.254570 7.324993 7.311834 6.218242 4.919964 37 H 2.887105 4.220479 5.268554 5.306237 4.316675 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409747 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322988 9.471821 9.578285 8.555822 7.269472 43 H 7.741897 8.990970 9.345481 8.531635 7.206635 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863394 4.163150 0.000000 34 H 11.976618 5.207884 3.833233 0.000000 35 H 13.259144 6.136642 7.331231 4.263732 0.000000 36 H 8.628512 6.780580 5.431960 4.510083 5.818983 37 H 6.600410 10.705361 7.251562 6.964308 10.039987 38 H 4.577451 12.506191 9.271468 8.840976 11.399336 39 H 2.671262 14.638911 11.610155 11.020560 13.105594 40 H 2.674189 13.298605 11.376394 10.287839 11.048670 41 H 4.595639 10.878354 8.946772 7.876827 8.932118 42 H 10.900768 4.582654 3.831871 4.532569 6.144568 43 H 10.719462 5.131384 2.764344 4.509977 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611532 2.214943 0.000000 39 H 8.327159 4.663531 2.452277 0.000000 40 H 6.540515 6.331595 4.959713 4.304059 0.000000 41 H 4.107983 4.799470 4.300900 4.958593 2.480097 42 H 2.674048 7.092487 8.497843 10.406809 8.890741 43 H 3.320303 6.076493 7.705906 9.815238 9.060316 41 42 43 41 H 0.000000 42 H 6.525498 0.000000 43 H 6.688717 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169517 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4939227345 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000056 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2841 1374. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2436 2003. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000871 0.000000150 0.000000285 2 9 -0.000001195 -0.000001361 0.000000560 3 9 -0.000001269 -0.000000044 -0.000000510 4 8 0.000000126 0.000000032 0.000000045 5 1 0.000000051 -0.000000322 0.000000300 6 7 -0.000000729 0.000000314 -0.000000565 7 7 -0.000001146 0.000000281 -0.000000699 8 7 -0.000000670 0.000000365 -0.000000568 9 7 0.000000413 0.000000097 -0.000000007 10 7 0.000001607 0.000000325 0.000000332 11 6 -0.000001248 0.000000299 -0.000000700 12 6 -0.000000449 0.000000409 -0.000000361 13 6 -0.000000511 0.000000389 -0.000000466 14 6 -0.000000346 0.000000052 -0.000000161 15 6 -0.000000718 -0.000000445 0.000000059 16 6 -0.000000774 -0.000000656 0.000000221 17 6 -0.000001186 -0.000000978 0.000000365 18 6 -0.000001580 -0.000001099 0.000000165 19 6 -0.000001662 -0.000000625 -0.000000106 20 6 -0.000001163 -0.000000323 -0.000000098 21 6 -0.000000182 0.000000085 -0.000000227 22 6 0.000000248 0.000000078 0.000000096 23 6 0.000001179 0.000000155 0.000000251 24 6 0.000000846 0.000000151 0.000000312 25 6 0.000001031 0.000000228 0.000000199 26 6 0.000001535 0.000000266 0.000000357 27 6 0.000001660 0.000000367 0.000000423 28 6 0.000001336 0.000000243 0.000000276 29 6 0.000000813 0.000000178 0.000000212 30 6 0.000000689 0.000000122 0.000000088 31 6 0.000001450 0.000000303 0.000000338 32 1 -0.000001559 0.000000214 -0.000000778 33 1 -0.000000045 0.000000395 -0.000000319 34 1 -0.000000487 -0.000000712 0.000000364 35 1 -0.000001930 -0.000001311 0.000000309 36 1 -0.000000465 0.000000101 -0.000000235 37 1 0.000001571 0.000000155 0.000000461 38 1 0.000001806 0.000000260 0.000000470 39 1 0.000002067 0.000000329 0.000000520 40 1 0.000000546 0.000000191 0.000000056 41 1 0.000000294 0.000000135 0.000000002 42 1 -0.000000727 0.000000537 -0.000000689 43 1 -0.000000099 0.000000672 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 RMS 0.000000723 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 0.000000024 Search for a local minimum. Step number 111 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 111 DE= -1.14D-11 DEPred=-6.50D-12 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00072 0.00290 0.00393 0.00476 0.00632 Eigenvalues --- 0.01158 0.01515 0.01584 0.01696 0.01806 Eigenvalues --- 0.01823 0.01848 0.01986 0.02060 0.02075 Eigenvalues --- 0.02098 0.02119 0.02139 0.02148 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02226 0.02379 Eigenvalues --- 0.02419 0.02488 0.02498 0.02507 0.02542 Eigenvalues --- 0.02656 0.03558 0.04405 0.04769 0.05050 Eigenvalues --- 0.05534 0.06308 0.06665 0.07122 0.07333 Eigenvalues --- 0.07759 0.08388 0.09361 0.12050 0.12741 Eigenvalues --- 0.15221 0.15731 0.15840 0.15954 0.15959 Eigenvalues --- 0.15994 0.16006 0.16009 0.16046 0.16152 Eigenvalues --- 0.16226 0.16466 0.18889 0.21048 0.22040 Eigenvalues --- 0.22667 0.22968 0.23040 0.23585 0.23714 Eigenvalues --- 0.23886 0.24302 0.24776 0.24825 0.24949 Eigenvalues --- 0.25052 0.25283 0.25753 0.25896 0.26367 Eigenvalues --- 0.27521 0.29129 0.32256 0.33768 0.34236 Eigenvalues --- 0.34378 0.34760 0.34977 0.35228 0.35337 Eigenvalues --- 0.35370 0.35407 0.35452 0.35583 0.35747 Eigenvalues --- 0.35838 0.35997 0.36202 0.36647 0.40180 Eigenvalues --- 0.40723 0.40932 0.41490 0.42015 0.42499 Eigenvalues --- 0.43393 0.44343 0.44819 0.45641 0.45958 Eigenvalues --- 0.46503 0.46661 0.46804 0.47560 0.48933 Eigenvalues --- 0.49611 0.51045 0.51696 0.52338 0.52449 Eigenvalues --- 0.53736 0.54367 0.55256 0.56138 0.57090 Eigenvalues --- 0.60165 0.67450 1.27005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-8.72618338D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23568936D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53168 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 -0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 -0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94745 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00001 0.00001 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86981 D6 -0.77012 0.00000 0.00000 0.00000 0.00000 -0.77011 D7 1.29464 -0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 0.00000 0.00000 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0.00948 D27 -3.08130 -0.00000 0.00000 -0.00000 -0.00000 -3.08130 D28 -0.00991 0.00000 0.00000 0.00000 0.00000 -0.00991 D29 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D30 1.14578 0.00000 0.00000 0.00000 0.00000 1.14578 D31 -0.96697 0.00000 0.00000 0.00000 0.00000 -0.96697 D32 -3.01076 0.00000 0.00000 0.00001 0.00001 -3.01076 D33 -3.04746 -0.00000 0.00000 0.00000 0.00000 -3.04746 D34 1.12297 0.00000 0.00000 0.00000 0.00000 1.12297 D35 -0.92082 0.00000 0.00000 0.00001 0.00001 -0.92081 D36 -0.95883 -0.00000 0.00000 0.00000 0.00000 -0.95883 D37 -3.07159 0.00000 0.00000 0.00000 0.00000 -3.07158 D38 1.16781 0.00000 0.00000 0.00001 0.00001 1.16782 D39 -0.04701 -0.00000 0.00000 0.00000 0.00000 -0.04701 D40 -3.12787 -0.00000 0.00000 0.00000 0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 0.00000 0.00000 1.99656 D42 -1.08430 -0.00000 0.00000 0.00000 0.00000 -1.08429 D43 -2.17980 -0.00000 0.00000 0.00000 0.00000 -2.17980 D44 1.02253 -0.00000 0.00000 0.00000 0.00000 1.02253 D45 0.09483 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0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09826 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 -0.00000 0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08473 D72 -3.11445 -0.00000 0.00000 0.00001 0.00001 -3.11445 D73 -3.06971 -0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 0.00000 0.00000 -0.00001 -0.00001 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00001 -0.00001 0.00313 D79 -3.08218 -0.00000 0.00000 -0.00008 -0.00008 -3.08226 D80 0.05959 -0.00000 0.00000 -0.00007 -0.00007 0.05951 D81 0.07058 -0.00000 0.00000 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0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.006269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196465 5.350185 7.723165 2 9 0 -0.349448 7.412007 1.489290 3 9 0 2.971392 10.154753 4.811130 4 8 0 2.745334 5.923759 5.047998 5 1 0 1.798647 5.737158 4.995733 6 7 0 5.143336 6.097631 1.608019 7 7 0 4.904018 8.155735 2.515006 8 7 0 4.750552 7.200121 3.456640 9 7 0 1.891747 7.720056 8.748354 10 7 0 -0.117114 9.163178 15.934879 11 6 0 5.137800 7.444192 1.428349 12 6 0 4.891398 5.983111 2.897799 13 6 0 4.430264 7.545463 4.817257 14 6 0 2.935073 7.315245 5.140265 15 6 0 2.024676 8.095429 4.133450 16 6 0 1.202127 7.392401 3.247975 17 6 0 0.435205 8.101025 2.335410 18 6 0 0.406677 9.497927 2.326279 19 6 0 1.253103 10.175402 3.178926 20 6 0 2.059712 9.487332 4.041070 21 6 0 2.584438 7.837523 6.475203 22 6 0 2.216616 7.116232 7.597413 23 6 0 1.753648 5.498226 9.345100 24 6 0 1.639261 6.840774 9.727414 25 6 0 1.264653 7.316666 11.067936 26 6 0 1.062165 6.429260 12.132860 27 6 0 0.706549 6.900057 13.386399 28 6 0 0.548772 8.276655 13.592377 29 6 0 0.751151 9.173233 12.534602 30 6 0 1.106059 8.692038 11.285543 31 6 0 0.181521 8.766099 14.884551 32 1 0 5.317174 7.915529 0.471497 33 1 0 4.802903 5.067316 3.463992 34 1 0 1.185823 6.309755 3.205648 35 1 0 -0.324385 9.998828 1.692564 36 1 0 2.602159 8.914916 6.603879 37 1 0 1.589037 4.616057 9.948808 38 1 0 1.184954 5.360334 11.995444 39 1 0 0.551770 6.208740 14.207443 40 1 0 0.628706 10.238500 12.697464 41 1 0 1.264313 9.377142 10.460290 42 1 0 4.686268 8.593322 4.959623 43 1 0 5.020484 6.926686 5.497954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042299 0.000000 3 F 5.671361 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783324 4.440110 4.574337 0.966317 0.000000 6 N 6.829183 5.649103 5.606916 4.196916 4.774254 7 N 6.505910 5.404084 3.606009 4.007204 4.652618 8 N 5.305550 5.470407 3.705389 2.860493 3.636319 9 N 2.600030 7.603411 4.753432 4.200944 4.245317 10 N 9.344721 14.553200 11.587056 11.713737 11.622077 11 C 7.256791 5.487680 4.845996 4.597550 5.175919 12 C 5.563040 5.611783 4.974923 3.038497 3.745254 13 C 4.272400 5.825703 2.989438 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522380 3.618717 2.365658 2.464122 2.521124 16 C 5.018633 2.345366 3.633778 2.788993 2.479985 17 C 6.300560 1.344003 4.096247 4.175561 3.811057 18 C 7.038002 2.371358 3.630932 5.064755 4.817359 19 C 6.694979 3.613777 2.370029 4.878181 4.826636 20 C 5.540082 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800696 2.878962 2.392759 2.686603 22 C 1.770633 6.631843 4.191141 2.863748 2.974102 23 C 1.687803 8.354600 6.612339 4.430531 4.356158 24 C 2.559170 8.493996 6.076749 4.895023 4.861294 25 C 3.990340 9.714159 7.079217 6.353917 6.296955 26 C 4.679364 10.781653 8.433989 7.299579 7.208328 27 C 6.057571 11.954849 9.447634 8.639371 8.540977 28 C 6.762158 12.167134 9.300894 9.130576 9.050609 29 C 6.313047 11.238868 8.095978 8.401493 8.350952 30 C 5.004748 9.986168 6.894709 7.018373 6.983745 31 C 8.186203 13.473994 10.544455 10.555084 10.467965 32 H 8.300993 5.779276 5.417493 5.614790 6.131398 33 H 5.001408 5.995311 5.572363 2.734257 3.438092 34 H 4.727592 2.553018 4.533193 2.444447 1.976822 35 H 8.020767 2.594916 4.540035 6.106414 5.794827 36 H 3.758284 6.093418 2.210764 3.374654 3.651016 37 H 2.421033 9.118032 7.680091 5.202408 5.082692 38 H 4.390402 10.814021 8.819988 7.142776 7.036659 39 H 6.744480 12.806696 10.474554 9.422758 9.307669 40 H 7.148227 11.600389 8.227360 9.033905 8.997083 41 H 4.957534 9.324421 5.952462 6.588793 6.587593 42 H 4.934999 6.228736 2.323987 3.301757 4.061691 43 H 3.925813 6.718712 3.884703 2.526783 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011834 6.936730 6.036998 0.000000 10 N 15.566915 14.363833 13.537142 7.600280 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524446 12 C 1.319137 2.206125 1.346571 6.800285 14.323528 13 C 3.592200 2.428422 1.439835 4.682743 12.120114 14 C 4.340021 3.387500 2.478672 3.777659 11.369010 15 C 4.482750 3.303575 2.947889 4.632053 12.041639 16 C 4.460832 3.850184 3.559752 5.553117 12.877639 17 C 5.168093 4.472755 4.548736 6.587299 13.652061 18 C 5.874849 4.697145 5.042507 6.827101 13.622789 19 C 5.850631 4.224810 4.600171 6.120058 12.869204 20 C 5.188310 3.491719 3.579597 5.030905 12.095716 21 C 5.767553 4.600529 3.769623 2.379251 9.926793 22 C 6.743596 5.842393 4.855293 1.339705 8.896607 23 C 8.468276 7.977304 6.822892 2.304714 7.768964 24 C 8.874424 8.025372 7.009413 1.339942 6.856459 25 C 10.296614 9.332825 8.372389 2.436479 5.385724 26 C 11.293282 10.499698 9.459134 3.716079 4.829116 27 C 12.611868 11.721035 10.725862 4.856805 3.506407 28 C 13.018564 11.903400 11.024838 5.057464 2.591648 29 C 12.171312 10.893755 10.114236 4.212880 3.509397 30 C 10.802084 9.572587 8.763553 2.828317 4.830575 31 C 14.422435 13.254439 12.406671 6.455384 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437891 33 H 2.149903 3.232512 2.133461 6.590625 14.018048 34 H 4.273093 4.208278 3.682803 5.762714 13.110034 35 H 6.717326 5.604426 6.058028 7.738748 14.268315 36 H 6.273221 4.753293 4.178664 2.555611 9.722327 37 H 9.186777 8.875801 7.669473 3.341785 7.708456 38 H 11.140512 10.560512 9.434484 4.075713 5.628157 39 H 13.410456 12.627190 11.584143 5.820761 3.487140 40 H 12.669037 11.238267 10.564762 4.851114 3.491908 41 H 10.206112 8.824218 8.120616 2.463805 5.650242 42 H 4.203646 2.493000 2.050390 4.788155 11.993892 43 H 3.979199 3.228328 2.077160 4.580779 11.845936 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517520 0.000000 14 C 4.318212 3.260436 1.546910 0.000000 15 C 4.175311 3.769193 2.560646 1.565627 0.000000 16 C 4.336271 3.964775 3.592623 2.567064 1.398178 17 C 4.834107 4.965833 4.735895 3.838490 2.399874 18 C 5.235229 5.726542 5.119212 4.367540 2.801926 19 C 5.061116 5.558014 4.437911 3.854396 2.415104 20 C 4.524971 4.648127 3.161145 2.586977 1.395405 21 C 5.669665 4.643137 2.498231 1.475729 2.421498 22 C 6.833610 5.524924 3.579629 2.567754 3.604817 23 C 8.826903 7.186674 5.644184 4.730535 5.829255 24 C 9.026537 7.612859 5.691742 4.790218 5.745880 25 C 10.389377 9.037852 7.010309 6.158537 7.019344 26 C 11.499019 10.007418 8.130686 7.293088 8.227582 27 C 12.764287 11.329804 9.365511 8.552042 9.422496 28 C 13.027500 11.768294 9.623064 8.834984 9.575094 29 C 12.065700 10.962960 8.703041 7.930816 8.565213 30 C 10.722701 9.592774 7.362316 6.557841 7.235483 31 C 14.400747 13.176121 10.995098 10.229278 10.928549 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848052 3.369253 4.163675 34 H 4.479270 3.732660 3.827617 2.795288 2.180166 35 H 6.035846 6.692007 6.195917 5.450902 3.885735 36 H 5.947993 5.250821 2.899895 2.193614 2.666095 37 H 9.653512 7.905135 6.556433 5.676224 6.790743 38 H 11.473054 9.843410 8.175158 7.340169 8.366411 39 H 13.633167 12.115747 10.247202 9.440243 10.354437 40 H 12.455241 11.502709 9.154341 8.424725 8.937775 41 H 10.015795 9.048009 6.724740 5.945210 6.499988 42 H 3.740892 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769080 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381835 1.366510 0.000000 21 C 3.538914 4.671886 4.971232 4.254829 2.987007 22 C 4.474714 5.641978 6.060792 5.459844 4.277185 23 C 6.408355 7.592668 8.189981 7.755528 6.643748 24 C 6.517554 7.594716 7.959681 7.358774 6.286140 25 C 7.820578 8.806828 9.050447 8.391006 7.397348 26 C 8.938032 9.958810 10.296378 9.707882 8.707696 27 C 10.162462 11.119366 11.365082 10.734016 9.790823 28 C 10.402665 11.258910 11.332990 10.608548 9.745571 29 C 9.466582 10.260261 10.219292 9.422577 8.599481 30 C 8.142529 8.994677 9.022582 8.242525 7.350125 31 C 11.761742 12.569312 12.581592 11.838753 11.028547 32 H 4.991603 5.228976 5.482442 5.380880 5.081680 33 H 4.291652 5.436347 6.344408 6.226948 5.233991 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855712 4.843336 3.890897 2.681399 37 H 7.263536 8.452228 9.128723 8.766440 7.671521 38 H 8.980413 10.069249 10.546002 10.045920 9.003854 39 H 11.042371 12.022458 12.328903 11.741144 10.787873 40 H 9.885441 10.581985 10.399963 9.539204 8.805975 41 H 7.480679 8.266170 8.179991 7.324999 6.469250 42 H 4.063396 5.019999 5.105654 4.178574 2.922635 43 H 4.456360 5.692587 6.161008 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470987 0.000000 26 C 6.025745 4.730219 3.019367 2.507699 1.400912 27 C 7.222876 5.986601 4.403821 3.776458 2.420808 28 C 7.415588 6.329919 5.216393 4.264840 2.794078 29 C 6.470037 5.545690 4.968259 3.756249 2.421082 30 C 5.104426 4.161586 3.792772 2.477750 1.401482 31 C 8.795078 7.743775 6.620883 5.694553 4.223811 32 H 6.596848 7.812234 9.863209 10.017691 11.360725 33 H 4.654356 5.288866 6.638605 7.237696 8.683245 34 H 3.870425 4.582635 6.218833 6.559042 7.926895 35 H 6.000510 7.045090 9.117837 8.853701 9.880113 36 H 1.085194 2.090698 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941251 38 H 6.210321 4.846668 2.714176 2.746281 2.166532 39 H 8.159180 6.876609 5.058826 4.653253 3.404733 40 H 6.950260 6.187127 5.913885 4.624603 3.405423 41 H 4.471474 3.770233 4.065598 2.666618 2.148207 42 H 2.699241 3.903705 6.116559 5.923471 7.116796 43 H 2.778302 3.507896 5.245308 5.415569 6.729268 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502059 13.750772 13.965155 12.959509 11.630994 33 H 9.539249 10.890051 11.444723 10.749475 9.379867 34 H 8.928869 10.209106 10.590500 9.768205 8.424152 35 H 11.120437 12.141292 12.055449 10.926489 9.786680 36 H 6.254574 7.324996 7.311832 6.218234 4.919955 37 H 2.887105 4.220481 5.268560 5.306245 4.316682 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323017 9.471846 9.578288 8.555802 7.269450 43 H 7.741944 8.991013 9.345497 8.531623 7.206620 31 32 33 34 35 31 C 0.000000 32 H 15.324311 0.000000 33 H 12.863410 4.163150 0.000000 34 H 11.976603 5.207892 3.833232 0.000000 35 H 13.259113 6.136638 7.331224 4.263732 0.000000 36 H 8.628508 6.780574 5.431960 4.510083 5.818981 37 H 6.600416 10.705370 7.251580 6.964295 10.039969 38 H 4.577450 12.506223 9.271520 8.840923 11.399258 39 H 2.671262 14.638934 11.610199 11.020514 13.105518 40 H 2.674189 13.298578 11.376382 10.287857 11.048695 41 H 4.595638 10.878326 8.946754 7.876856 8.932160 42 H 10.900770 4.582654 3.831871 4.532573 6.144572 43 H 10.719478 5.131384 2.764345 4.509978 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611543 2.214938 0.000000 39 H 8.327164 4.663532 2.452275 0.000000 40 H 6.540502 6.331604 4.959713 4.304058 0.000000 41 H 4.107967 4.799477 4.300900 4.958592 2.480097 42 H 2.674044 7.092492 8.497894 10.406848 8.890703 43 H 3.320305 6.076508 7.705980 9.815297 9.060285 41 42 43 41 H 0.000000 42 H 6.525450 0.000000 43 H 6.688672 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169515 0.0584899 0.0554065 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4942575094 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1753. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 970 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1753. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2503 1724. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 6 cycles NFock= 6 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000811 0.000000111 0.000000283 2 9 -0.000001175 -0.000001347 0.000000574 3 9 -0.000001261 -0.000000025 -0.000000477 4 8 0.000000119 -0.000000058 -0.000000001 5 1 0.000000087 -0.000000309 0.000000303 6 7 -0.000000820 0.000000274 -0.000000589 7 7 -0.000001204 0.000000269 -0.000000712 8 7 -0.000000652 0.000000347 -0.000000560 9 7 0.000000400 0.000000111 -0.000000011 10 7 0.000001611 0.000000324 0.000000331 11 6 -0.000001146 0.000000329 -0.000000643 12 6 -0.000000398 0.000000427 -0.000000378 13 6 -0.000000538 0.000000412 -0.000000485 14 6 -0.000000343 0.000000172 -0.000000138 15 6 -0.000000717 -0.000000493 0.000000077 16 6 -0.000000807 -0.000000623 0.000000191 17 6 -0.000001187 -0.000000992 0.000000344 18 6 -0.000001588 -0.000001079 0.000000189 19 6 -0.000001663 -0.000000675 -0.000000091 20 6 -0.000001171 -0.000000295 -0.000000181 21 6 -0.000000170 0.000000003 -0.000000223 22 6 0.000000313 0.000000142 0.000000138 23 6 0.000001188 0.000000170 0.000000277 24 6 0.000000808 0.000000131 0.000000292 25 6 0.000001043 0.000000231 0.000000222 26 6 0.000001558 0.000000253 0.000000309 27 6 0.000001685 0.000000336 0.000000447 28 6 0.000001349 0.000000218 0.000000240 29 6 0.000000794 0.000000228 0.000000172 30 6 0.000000690 0.000000084 0.000000059 31 6 0.000001418 0.000000335 0.000000415 32 1 -0.000001563 0.000000210 -0.000000775 33 1 -0.000000048 0.000000384 -0.000000294 34 1 -0.000000483 -0.000000702 0.000000392 35 1 -0.000001921 -0.000001327 0.000000312 36 1 -0.000000472 0.000000119 -0.000000246 37 1 0.000001579 0.000000159 0.000000472 38 1 0.000001835 0.000000267 0.000000454 39 1 0.000002074 0.000000335 0.000000532 40 1 0.000000528 0.000000191 0.000000062 41 1 0.000000273 0.000000134 -0.000000008 42 1 -0.000000706 0.000000541 -0.000000700 43 1 -0.000000127 0.000000678 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000024 Search for a local minimum. Step number 112 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 112 DE= 9.09D-13 DEPred=-1.01D-11 R=-9.04D-02 Trust test=-9.04D-02 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00077 0.00282 0.00399 0.00472 0.00642 Eigenvalues --- 0.01149 0.01513 0.01584 0.01695 0.01803 Eigenvalues --- 0.01831 0.01850 0.01988 0.02062 0.02075 Eigenvalues --- 0.02098 0.02118 0.02139 0.02148 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02377 Eigenvalues --- 0.02417 0.02489 0.02494 0.02507 0.02541 Eigenvalues --- 0.02672 0.03555 0.04402 0.04768 0.05048 Eigenvalues --- 0.05531 0.06294 0.06660 0.07128 0.07338 Eigenvalues --- 0.07756 0.08387 0.09363 0.11992 0.12757 Eigenvalues --- 0.15285 0.15735 0.15831 0.15952 0.15959 Eigenvalues --- 0.15995 0.16006 0.16009 0.16046 0.16154 Eigenvalues --- 0.16226 0.16474 0.18909 0.21035 0.22040 Eigenvalues --- 0.22669 0.22968 0.23045 0.23597 0.23737 Eigenvalues --- 0.23880 0.24323 0.24773 0.24821 0.24949 Eigenvalues --- 0.25061 0.25280 0.25745 0.25897 0.26370 Eigenvalues --- 0.27500 0.29123 0.32271 0.33766 0.34268 Eigenvalues --- 0.34373 0.34752 0.34976 0.35229 0.35336 Eigenvalues --- 0.35370 0.35403 0.35451 0.35582 0.35762 Eigenvalues --- 0.35836 0.36004 0.36237 0.36662 0.40212 Eigenvalues --- 0.40762 0.40875 0.41465 0.42016 0.42498 Eigenvalues --- 0.43365 0.44368 0.44803 0.45638 0.45959 Eigenvalues --- 0.46472 0.46660 0.46812 0.47552 0.48956 Eigenvalues --- 0.49584 0.51051 0.51686 0.52313 0.52432 Eigenvalues --- 0.53741 0.54362 0.55226 0.56126 0.57070 Eigenvalues --- 0.60145 0.67406 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-7.16793223D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.68597470D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 -0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 -0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 -0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 -0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94745 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 -0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 -0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00000 -0.00000 3.13408 D5 -2.86981 -0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77011 0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 -0.00000 0.00000 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0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92081 0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 -0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 -0.00000 -0.00000 -3.07159 D38 1.16782 0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04701 D40 -3.12787 0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08429 -0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 -0.00000 0.00000 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-3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08473 0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 0.00000 0.00000 -0.00000 -0.00000 -3.11445 D73 -3.06971 0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 0.00000 0.00000 -0.00000 -0.00000 0.01430 D75 0.00585 -0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 0.00001 0.00001 -3.12784 D78 0.00313 0.00000 0.00000 0.00000 0.00000 0.00314 D79 -3.08226 0.00000 0.00000 0.00006 0.00006 -3.08220 D80 0.05951 0.00000 0.00000 0.00005 0.00005 0.05957 D81 0.07050 0.00000 0.00000 0.00006 0.00006 0.07056 D82 -3.07091 0.00000 0.00000 0.00006 0.00006 -3.07085 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00256 D86 -3.13376 0.00000 0.00000 0.00001 0.00001 -3.13375 D87 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13549 0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 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=-5.792464D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196444 5.350187 7.723159 2 9 0 -0.349437 7.412036 1.489272 3 9 0 2.971402 10.154755 4.811135 4 8 0 2.745315 5.923762 5.047994 5 1 0 1.798627 5.737168 4.995727 6 7 0 5.143336 6.097609 1.608030 7 7 0 4.904025 8.155718 2.515011 8 7 0 4.750550 7.200107 3.456646 9 7 0 1.891741 7.720058 8.748353 10 7 0 -0.117103 9.163169 15.934886 11 6 0 5.137808 7.444170 1.428357 12 6 0 4.891391 5.983094 2.897810 13 6 0 4.430258 7.545454 4.817261 14 6 0 2.935064 7.315247 5.140264 15 6 0 2.024677 8.095438 4.133446 16 6 0 1.202128 7.392417 3.247965 17 6 0 0.435215 8.101047 2.335397 18 6 0 0.406695 9.497950 2.326270 19 6 0 1.253121 10.175417 3.178922 20 6 0 2.059721 9.487341 4.041068 21 6 0 2.584429 7.837525 6.475201 22 6 0 2.216605 7.116235 7.597411 23 6 0 1.753634 5.498228 9.345097 24 6 0 1.639254 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062229 6.429262 12.132875 27 6 0 0.706615 6.900057 13.386415 28 6 0 0.548778 8.276650 13.592381 29 6 0 0.751093 9.173226 12.534591 30 6 0 1.105999 8.692033 11.285530 31 6 0 0.181529 8.766092 14.884556 32 1 0 5.317189 7.915503 0.471505 33 1 0 4.802889 5.067301 3.464005 34 1 0 1.185818 6.309771 3.205636 35 1 0 -0.324361 9.998856 1.692551 36 1 0 2.602155 8.914918 6.603879 37 1 0 1.589014 4.616060 9.948803 38 1 0 1.185070 5.360341 11.995469 39 1 0 0.551887 6.208743 14.207471 40 1 0 0.628602 10.238489 12.697444 41 1 0 1.264204 9.377135 10.460267 42 1 0 4.686269 8.593311 4.959626 43 1 0 5.020471 6.926675 5.497962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042307 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790476 4.945398 4.243645 0.000000 5 H 2.783325 4.440112 4.574337 0.966317 0.000000 6 N 6.829174 5.649104 5.606925 4.196913 4.774253 7 N 6.505906 5.404079 3.606018 4.007201 4.652616 8 N 5.305544 5.470407 3.705395 2.860491 3.636318 9 N 2.600030 7.603422 4.753431 4.200944 4.245319 10 N 9.344720 14.553220 11.587059 11.713736 11.622078 11 C 7.256785 5.487678 4.846006 4.597547 5.175917 12 C 5.563030 5.611786 4.974930 3.038495 3.745254 13 C 4.272396 5.825702 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464122 2.521124 16 C 5.018639 2.345366 3.633778 2.788992 2.479987 17 C 6.300566 1.344003 4.096247 4.175561 3.811059 18 C 7.038008 2.371358 3.630932 5.064755 4.817360 19 C 6.694983 3.613777 2.370029 4.878181 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800699 2.878962 2.392759 2.686602 22 C 1.770634 6.631850 4.191141 2.863748 2.974103 23 C 1.687803 8.354613 6.612338 4.430531 4.356160 24 C 2.559170 8.494010 6.076748 4.895023 4.861296 25 C 3.990339 9.714175 7.079217 6.353916 6.296957 26 C 4.679363 10.781694 8.433986 7.299579 7.208339 27 C 6.057570 11.954890 9.447632 8.639371 8.540986 28 C 6.762156 12.167153 9.300896 9.130576 9.050611 29 C 6.313046 11.238863 8.095984 8.401493 8.350946 30 C 5.004747 9.986159 6.894714 7.018372 6.983738 31 C 8.186201 13.474014 10.544458 10.555084 10.467967 32 H 8.300987 5.779272 5.417505 5.614786 6.131396 33 H 5.001397 5.995316 5.572369 2.734256 3.438093 34 H 4.727598 2.553018 4.533193 2.444446 1.976825 35 H 8.020774 2.594916 4.540035 6.106414 5.794828 36 H 3.758284 6.093419 2.210763 3.374654 3.651014 37 H 2.421034 9.118046 7.680090 5.202408 5.082695 38 H 4.390400 10.814081 8.819980 7.142774 7.036678 39 H 6.744478 12.806752 10.474550 9.422758 9.307684 40 H 7.148226 11.600367 8.227369 9.033905 8.997072 41 H 4.957534 9.324388 5.952471 6.588792 6.587577 42 H 4.934997 6.228733 2.323989 3.301758 4.061691 43 H 3.925805 6.718712 3.884703 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936729 6.036994 0.000000 10 N 15.566910 14.363834 13.537138 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800280 14.323521 13 C 3.592200 2.428422 1.439835 4.682739 12.120110 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482754 3.303576 2.947891 4.632057 12.041647 16 C 4.460833 3.850181 3.559751 5.553124 12.877651 17 C 5.168097 4.472753 4.548737 6.587308 13.652078 18 C 5.874857 4.697147 5.042510 6.827109 13.622807 19 C 5.850641 4.224816 4.600175 6.120064 12.869218 20 C 5.188317 3.491724 3.579602 5.030909 12.095725 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743592 5.842392 4.855290 1.339705 8.896608 23 C 8.468267 7.977299 6.822884 2.304714 7.768962 24 C 8.874416 8.025369 7.009407 1.339942 6.856458 25 C 10.296607 9.332823 8.372383 2.436479 5.385724 26 C 11.293263 10.499684 9.459115 3.716077 4.829116 27 C 12.611851 11.721023 10.725845 4.856804 3.506407 28 C 13.018558 11.903400 11.024834 5.057465 2.591648 29 C 12.171317 10.893767 10.114244 4.212882 3.509397 30 C 10.802090 9.572599 8.763562 2.828320 4.830575 31 C 14.422430 13.254440 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437894 33 H 2.149903 3.232512 2.133460 6.590617 14.018036 34 H 4.273091 4.208271 3.682800 5.762721 13.110045 35 H 6.717334 5.604428 6.058031 7.738757 14.268336 36 H 6.273224 4.753297 4.178666 2.555611 9.722329 37 H 9.186767 8.875796 7.669466 3.341785 7.708451 38 H 11.140481 10.560485 9.434452 4.075710 5.628158 39 H 13.410431 12.627171 11.584119 5.820760 3.487140 40 H 12.669050 11.238289 10.564779 4.851117 3.491907 41 H 10.206128 8.824242 8.120638 2.463809 5.650243 42 H 4.203646 2.493001 2.050390 4.788153 11.993892 43 H 3.979198 3.228329 2.077160 4.580770 11.845925 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260436 1.546910 0.000000 15 C 4.175314 3.769197 2.560646 1.565626 0.000000 16 C 4.336269 3.964777 3.592622 2.567064 1.398178 17 C 4.834107 4.965837 4.735894 3.838490 2.399875 18 C 5.235235 5.726549 5.119212 4.367540 2.801926 19 C 5.061125 5.558022 4.437912 3.854396 2.415104 20 C 4.524978 4.648133 3.161146 2.586977 1.395405 21 C 5.669666 4.643137 2.498230 1.475729 2.421499 22 C 6.833608 5.524920 3.579626 2.567754 3.604820 23 C 8.826896 7.186663 5.644178 4.730534 5.829260 24 C 9.026533 7.612850 5.691736 4.790217 5.745885 25 C 10.389374 9.037844 7.010303 6.158537 7.019350 26 C 11.499004 10.007396 8.130665 7.293085 8.227594 27 C 12.764274 11.329784 9.365493 8.552040 9.422508 28 C 13.027498 11.768286 9.623059 8.834984 9.575101 29 C 12.065710 10.962963 8.703050 7.930819 8.565214 30 C 10.722710 9.592778 7.362326 6.557844 7.235483 31 C 14.400746 13.176113 10.995094 10.229279 10.928556 32 H 1.081618 3.130889 4.450751 5.275617 4.927761 33 H 3.147307 1.080318 2.848051 3.369254 4.163680 34 H 4.479264 3.732659 3.827615 2.795287 2.180165 35 H 6.035852 6.692014 6.195917 5.450901 3.885735 36 H 5.947997 5.250823 2.899896 2.193614 2.666096 37 H 9.653505 7.905124 6.556428 5.676224 6.790748 38 H 11.473027 9.843376 8.175123 7.340162 8.366427 39 H 13.633148 12.115719 10.247175 9.440240 10.354454 40 H 12.455259 11.502721 9.154360 8.424731 8.937771 41 H 10.015816 9.048025 6.724765 5.945216 6.499979 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538917 4.671888 4.971234 4.254830 2.987008 22 C 4.474720 5.641984 6.060798 5.459848 4.277187 23 C 6.408364 7.592679 8.189991 7.755535 6.643752 24 C 6.517563 7.594727 7.959692 7.358781 6.286145 25 C 7.820588 8.806841 9.050460 8.391015 7.397354 26 C 8.938057 9.958844 10.296410 9.707903 8.707708 27 C 10.162486 11.119399 11.365114 10.734038 9.790835 28 C 10.402677 11.258926 11.333006 10.608560 9.745579 29 C 9.466580 10.260258 10.219290 9.422577 8.599483 30 C 8.142524 8.994670 9.022576 8.242522 7.350125 31 C 11.761754 12.569329 12.581609 11.838766 11.028556 32 H 4.991600 5.228976 5.482448 5.380890 5.081688 33 H 4.291656 5.436354 6.344415 6.226956 5.233997 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855713 4.843336 3.890897 2.681399 37 H 7.263544 8.452239 9.128732 8.766446 7.671524 38 H 8.980448 10.069297 10.546046 10.045949 9.003868 39 H 11.042404 12.022502 12.328946 11.741172 10.787888 40 H 9.885429 10.581969 10.399947 9.539196 8.805974 41 H 7.480659 8.266143 8.179965 7.324982 6.469243 42 H 4.063394 5.019996 5.105652 4.178573 2.922634 43 H 4.456360 5.692586 6.161008 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730217 3.019366 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470041 5.545691 4.968257 3.756249 2.421082 30 C 5.104430 4.161588 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596850 7.812233 9.863203 10.017688 11.360723 33 H 4.654354 5.288859 6.638591 7.237684 8.683233 34 H 3.870427 4.582640 6.218842 6.559051 7.926905 35 H 6.000512 7.045096 9.117848 8.853714 9.880129 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210315 4.846663 2.714176 2.746280 2.166531 39 H 8.159176 6.876607 5.058825 4.653252 3.404733 40 H 6.950266 6.187129 5.913883 4.624603 3.405423 41 H 4.471481 3.770237 4.065596 2.666618 2.148207 42 H 2.699242 3.903704 6.116555 5.923467 7.116792 43 H 2.778299 3.507889 5.245296 5.415557 6.729256 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502046 13.750761 13.965156 12.959520 11.631005 33 H 9.539223 10.890027 11.444710 10.749475 9.379869 34 H 8.928894 10.209130 10.590510 9.768202 8.424146 35 H 11.120476 12.141331 12.055468 10.926486 9.786673 36 H 6.254571 7.324994 7.311833 6.218240 4.919962 37 H 2.887105 4.220479 5.268555 5.306239 4.316677 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322996 9.471828 9.578286 8.555817 7.269466 43 H 7.741910 8.990982 9.345485 8.531631 7.206631 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863398 4.163150 0.000000 34 H 11.976614 5.207885 3.833234 0.000000 35 H 13.259134 6.136643 7.331232 4.263732 0.000000 36 H 8.628511 6.780579 5.431960 4.510083 5.818982 37 H 6.600412 10.705363 7.251567 6.964304 10.039980 38 H 4.577451 12.506199 9.271481 8.840961 11.399312 39 H 2.671262 14.638918 11.610167 11.020547 13.105571 40 H 2.674189 13.298598 11.376390 10.287844 11.048675 41 H 4.595639 10.878347 8.946767 7.876836 8.932128 42 H 10.900769 4.582655 3.831871 4.532570 6.144570 43 H 10.719466 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611535 2.214942 0.000000 39 H 8.327160 4.663531 2.452276 0.000000 40 H 6.540512 6.331598 4.959713 4.304059 0.000000 41 H 4.107979 4.799472 4.300900 4.958593 2.480097 42 H 2.674047 7.092489 8.497857 10.406820 8.890731 43 H 3.320304 6.076498 7.705926 9.815254 9.060307 41 42 43 41 H 0.000000 42 H 6.525485 0.000000 43 H 6.688704 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169515 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940057726 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000052 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2022 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2495 1709. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000862 0.000000115 0.000000277 2 9 -0.000001192 -0.000001357 0.000000574 3 9 -0.000001261 -0.000000024 -0.000000497 4 8 0.000000085 -0.000000011 0.000000045 5 1 0.000000091 -0.000000317 0.000000297 6 7 -0.000000739 0.000000308 -0.000000507 7 7 -0.000001147 0.000000329 -0.000000713 8 7 -0.000000680 0.000000363 -0.000000551 9 7 0.000000388 0.000000071 0.000000048 10 7 0.000001596 0.000000325 0.000000331 11 6 -0.000001242 0.000000284 -0.000000690 12 6 -0.000000448 0.000000354 -0.000000423 13 6 -0.000000480 0.000000419 -0.000000473 14 6 -0.000000335 0.000000015 -0.000000140 15 6 -0.000000741 -0.000000380 0.000000026 16 6 -0.000000780 -0.000000680 0.000000222 17 6 -0.000001203 -0.000001035 0.000000344 18 6 -0.000001618 -0.000001102 0.000000152 19 6 -0.000001612 -0.000000547 -0.000000071 20 6 -0.000001167 -0.000000372 -0.000000122 21 6 -0.000000187 0.000000086 -0.000000165 22 6 0.000000269 0.000000104 0.000000051 23 6 0.000001181 0.000000178 0.000000286 24 6 0.000000867 0.000000163 0.000000248 25 6 0.000001026 0.000000200 0.000000217 26 6 0.000001538 0.000000278 0.000000338 27 6 0.000001679 0.000000263 0.000000396 28 6 0.000001333 0.000000248 0.000000246 29 6 0.000000825 0.000000225 0.000000131 30 6 0.000000686 0.000000122 0.000000105 31 6 0.000001450 0.000000330 0.000000409 32 1 -0.000001563 0.000000218 -0.000000765 33 1 -0.000000043 0.000000407 -0.000000325 34 1 -0.000000474 -0.000000711 0.000000366 35 1 -0.000001924 -0.000001303 0.000000296 36 1 -0.000000461 0.000000094 -0.000000244 37 1 0.000001574 0.000000178 0.000000442 38 1 0.000001808 0.000000285 0.000000484 39 1 0.000002068 0.000000334 0.000000535 40 1 0.000000538 0.000000195 0.000000066 41 1 0.000000285 0.000000133 0.000000014 42 1 -0.000000737 0.000000534 -0.000000689 43 1 -0.000000112 0.000000681 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000017 Search for a local minimum. Step number 113 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 113 DE= 1.05D-11 DEPred=-5.79D-12 R=-1.81D+00 Trust test=-1.81D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00072 0.00306 0.00395 0.00476 0.00630 Eigenvalues --- 0.01154 0.01515 0.01584 0.01696 0.01806 Eigenvalues --- 0.01829 0.01849 0.01986 0.02061 0.02075 Eigenvalues --- 0.02098 0.02119 0.02139 0.02148 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02226 0.02379 Eigenvalues --- 0.02419 0.02489 0.02498 0.02507 0.02539 Eigenvalues --- 0.02659 0.03553 0.04415 0.04774 0.05044 Eigenvalues --- 0.05533 0.06284 0.06656 0.07089 0.07337 Eigenvalues --- 0.07762 0.08388 0.09365 0.12041 0.12740 Eigenvalues --- 0.15219 0.15734 0.15844 0.15953 0.15960 Eigenvalues --- 0.15994 0.16006 0.16011 0.16048 0.16156 Eigenvalues --- 0.16231 0.16464 0.18869 0.21041 0.22041 Eigenvalues --- 0.22669 0.22979 0.23049 0.23595 0.23720 Eigenvalues --- 0.23884 0.24323 0.24787 0.24819 0.24950 Eigenvalues --- 0.25051 0.25276 0.25754 0.25897 0.26372 Eigenvalues --- 0.27532 0.29132 0.32283 0.33770 0.34287 Eigenvalues --- 0.34373 0.34751 0.34976 0.35230 0.35335 Eigenvalues --- 0.35370 0.35404 0.35450 0.35583 0.35775 Eigenvalues --- 0.35832 0.36003 0.36223 0.36651 0.40182 Eigenvalues --- 0.40846 0.40981 0.41445 0.42041 0.42498 Eigenvalues --- 0.43366 0.44374 0.44777 0.45638 0.45954 Eigenvalues --- 0.46481 0.46656 0.46796 0.47507 0.48978 Eigenvalues --- 0.49572 0.51036 0.51701 0.52392 0.52499 Eigenvalues --- 0.53779 0.54354 0.55204 0.56153 0.57085 Eigenvalues --- 0.60167 0.67420 1.27005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.37105915D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.17853067D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 -0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 -0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A40 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 -0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 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2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 0.00000 0.00000 -0.77011 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 0.00000 0.00000 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D27 -3.08130 -0.00000 0.00000 -0.00000 -0.00000 -3.08130 D28 -0.00991 0.00000 0.00000 0.00000 0.00000 -0.00991 D29 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D30 1.14578 0.00000 0.00000 0.00000 0.00000 1.14578 D31 -0.96697 0.00000 0.00000 0.00000 0.00000 -0.96697 D32 -3.01076 0.00000 0.00000 0.00000 0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 0.00000 0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 0.00000 0.00000 1.12297 D35 -0.92082 0.00000 0.00000 0.00000 0.00000 -0.92082 D36 -0.95883 -0.00000 0.00000 0.00000 0.00000 -0.95883 D37 -3.07159 0.00000 0.00000 0.00000 0.00000 -3.07158 D38 1.16781 0.00000 0.00000 0.00000 0.00000 1.16782 D39 -0.04701 -0.00000 0.00000 0.00000 0.00000 -0.04701 D40 -3.12787 -0.00000 0.00000 0.00000 0.00000 -3.12787 D41 1.99656 0.00000 0.00000 0.00000 0.00000 1.99656 D42 -1.08430 -0.00000 0.00000 0.00000 0.00000 -1.08429 D43 -2.17980 -0.00000 0.00000 0.00000 0.00000 -2.17980 D44 1.02253 -0.00000 0.00000 0.00000 0.00000 1.02253 D45 0.09482 -0.00000 0.00000 -0.00000 -0.00000 0.09482 D46 -3.03372 0.00000 0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96088 -0.00000 0.00000 -0.00000 -0.00000 -1.96088 D48 1.19377 -0.00000 0.00000 -0.00000 -0.00000 1.19376 D49 2.22410 -0.00000 0.00000 -0.00000 -0.00000 2.22410 D50 -0.90444 -0.00000 0.00000 -0.00000 -0.00000 -0.90444 D51 -3.10619 -0.00000 0.00000 0.00000 0.00000 -3.10619 D52 -0.03186 0.00000 0.00000 -0.00000 -0.00000 -0.03186 D53 -0.02331 0.00000 0.00000 0.00000 0.00000 -0.02331 D54 3.05102 0.00000 0.00000 0.00000 0.00000 3.05102 D55 0.06023 0.00000 0.00000 0.00000 0.00000 0.06023 D56 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D57 -3.02156 0.00000 0.00000 0.00000 0.00000 -3.02156 D58 0.07757 0.00000 0.00000 -0.00000 -0.00000 0.07757 D59 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 0.00000 0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 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0.07051 D82 -3.07085 -0.00000 0.00000 -0.00005 -0.00005 -3.07090 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D85 0.00256 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00001 -0.00001 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13915 D88 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 0.00000 0.00000 0.00000 0.00000 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 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=-3.486391D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196461 5.350186 7.723164 2 9 0 -0.349445 7.412013 1.489285 3 9 0 2.971393 10.154754 4.811131 4 8 0 2.745330 5.923760 5.047997 5 1 0 1.798642 5.737160 4.995732 6 7 0 5.143337 6.097626 1.608022 7 7 0 4.904019 8.155732 2.515007 8 7 0 4.750552 7.200118 3.456641 9 7 0 1.891745 7.720056 8.748354 10 7 0 -0.117111 9.163176 15.934880 11 6 0 5.137802 7.444188 1.428351 12 6 0 4.891397 5.983108 2.897802 13 6 0 4.430262 7.545461 4.817258 14 6 0 2.935071 7.315246 5.140265 15 6 0 2.024675 8.095431 4.133449 16 6 0 1.202127 7.392404 3.247972 17 6 0 0.435207 8.101029 2.335407 18 6 0 0.406681 9.497932 2.326277 19 6 0 1.253106 10.175405 3.178925 20 6 0 2.059713 9.487334 4.041069 21 6 0 2.584435 7.837524 6.475202 22 6 0 2.216614 7.116233 7.597412 23 6 0 1.753646 5.498226 9.345100 24 6 0 1.639259 6.840775 9.727414 25 6 0 1.264653 7.316666 11.067936 26 6 0 1.062177 6.429260 12.132863 27 6 0 0.706562 6.900056 13.386402 28 6 0 0.548773 8.276654 13.592378 29 6 0 0.751140 9.173232 12.534600 30 6 0 1.106048 8.692037 11.285540 31 6 0 0.181523 8.766097 14.884552 32 1 0 5.317177 7.915523 0.471499 33 1 0 4.802901 5.067313 3.463996 34 1 0 1.185822 6.309758 3.205645 35 1 0 -0.324380 9.998833 1.692561 36 1 0 2.602156 8.914917 6.603878 37 1 0 1.589034 4.616058 9.948808 38 1 0 1.184976 5.360335 11.995449 39 1 0 0.551793 6.208741 14.207448 40 1 0 0.628687 10.238498 12.697461 41 1 0 1.264292 9.377141 10.460286 42 1 0 4.686268 8.593320 4.959624 43 1 0 5.020481 6.926684 5.497956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042302 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783324 4.440111 4.574337 0.966317 0.000000 6 N 6.829180 5.649103 5.606919 4.196915 4.774254 7 N 6.505909 5.404082 3.606011 4.007203 4.652618 8 N 5.305548 5.470407 3.705390 2.860493 3.636319 9 N 2.600030 7.603414 4.753431 4.200944 4.245317 10 N 9.344721 14.553205 11.587056 11.713737 11.622077 11 C 7.256790 5.487679 4.845998 4.597549 5.175919 12 C 5.563037 5.611784 4.974925 3.038497 3.745255 13 C 4.272398 5.825703 2.989439 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522381 3.618717 2.365658 2.464122 2.521124 16 C 5.018635 2.345366 3.633778 2.788992 2.479986 17 C 6.300562 1.344003 4.096247 4.175561 3.811058 18 C 7.038004 2.371358 3.630932 5.064755 4.817360 19 C 6.694981 3.613778 2.370029 4.878181 4.826636 20 C 5.540083 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800697 2.878962 2.392759 2.686602 22 C 1.770633 6.631845 4.191141 2.863748 2.974102 23 C 1.687803 8.354604 6.612339 4.430531 4.356158 24 C 2.559170 8.494000 6.076748 4.895023 4.861294 25 C 3.990340 9.714163 7.079217 6.353917 6.296955 26 C 4.679364 10.781662 8.433988 7.299579 7.208330 27 C 6.057571 11.954858 9.447633 8.639371 8.540978 28 C 6.762157 12.167139 9.300894 9.130576 9.050609 29 C 6.313046 11.238868 8.095979 8.401493 8.350951 30 C 5.004748 9.986168 6.894710 7.018373 6.983743 31 C 8.186203 13.473999 10.544456 10.555085 10.467965 32 H 8.300991 5.779274 5.417496 5.614788 6.131398 33 H 5.001406 5.995313 5.572365 2.734257 3.438093 34 H 4.727594 2.553018 4.533193 2.444447 1.976823 35 H 8.020769 2.594916 4.540035 6.106414 5.794827 36 H 3.758283 6.093418 2.210763 3.374654 3.651015 37 H 2.421033 9.118037 7.680090 5.202408 5.082692 38 H 4.390402 10.814033 8.819986 7.142775 7.036662 39 H 6.744479 12.806708 10.474553 9.422758 9.307671 40 H 7.148227 11.600386 8.227361 9.033905 8.997081 41 H 4.957534 9.324416 5.952464 6.588793 6.587590 42 H 4.934998 6.228735 2.323988 3.301758 4.061691 43 H 3.925810 6.718712 3.884704 2.526783 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011833 6.936730 6.036997 0.000000 10 N 15.566914 14.363833 13.537141 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524446 12 C 1.319137 2.206125 1.346571 6.800284 14.323526 13 C 3.592200 2.428422 1.439835 4.682741 12.120113 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482751 3.303575 2.947890 4.632054 12.041641 16 C 4.460832 3.850183 3.559752 5.553118 12.877642 17 C 5.168094 4.472754 4.548736 6.587301 13.652066 18 C 5.874852 4.697145 5.042508 6.827102 13.622794 19 C 5.850634 4.224812 4.600172 6.120060 12.869207 20 C 5.188312 3.491720 3.579598 5.030906 12.095718 21 C 5.767553 4.600529 3.769623 2.379251 9.926793 22 C 6.743595 5.842392 4.855292 1.339705 8.896607 23 C 8.468274 7.977302 6.822889 2.304714 7.768964 24 C 8.874422 8.025371 7.009412 1.339942 6.856459 25 C 10.296612 9.332824 8.372388 2.436479 5.385724 26 C 11.293278 10.499695 9.459130 3.716078 4.829116 27 C 12.611864 11.721032 10.725858 4.856804 3.506407 28 C 13.018563 11.903400 11.024837 5.057464 2.591648 29 C 12.171313 10.893757 10.114237 4.212880 3.509397 30 C 10.802085 9.572589 8.763554 2.828318 4.830575 31 C 14.422434 13.254439 12.406670 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437892 33 H 2.149903 3.232512 2.133461 6.590624 14.018045 34 H 4.273093 4.208276 3.682803 5.762716 13.110037 35 H 6.717328 5.604427 6.058029 7.738750 14.268320 36 H 6.273222 4.753294 4.178664 2.555611 9.722327 37 H 9.186775 8.875799 7.669471 3.341785 7.708455 38 H 11.140506 10.560506 9.434477 4.075713 5.628157 39 H 13.410450 12.627186 11.584138 5.820761 3.487140 40 H 12.669039 11.238271 10.564765 4.851114 3.491908 41 H 10.206115 8.824223 8.120620 2.463805 5.650243 42 H 4.203646 2.493000 2.050390 4.788154 11.993892 43 H 3.979199 3.228329 2.077160 4.580776 11.845934 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260436 1.546910 0.000000 15 C 4.175312 3.769194 2.560646 1.565627 0.000000 16 C 4.336270 3.964776 3.592623 2.567064 1.398178 17 C 4.834107 4.965834 4.735895 3.838490 2.399874 18 C 5.235231 5.726544 5.119212 4.367540 2.801926 19 C 5.061119 5.558017 4.437912 3.854396 2.415104 20 C 4.524972 4.648128 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498231 1.475729 2.421498 22 C 6.833609 5.524923 3.579628 2.567754 3.604818 23 C 8.826901 7.186671 5.644182 4.730535 5.829256 24 C 9.026536 7.612857 5.691741 4.790218 5.745881 25 C 10.389376 9.037850 7.010307 6.158537 7.019346 26 C 11.499016 10.007413 8.130681 7.293087 8.227584 27 C 12.764284 11.329800 9.365507 8.552041 9.422498 28 C 13.027499 11.768292 9.623063 8.834984 9.575096 29 C 12.065702 10.962960 8.703042 7.930817 8.565213 30 C 10.722702 9.592774 7.362317 6.557842 7.235484 31 C 14.400746 13.176119 10.995097 10.229278 10.928551 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369254 4.163677 34 H 4.479268 3.732660 3.827616 2.795287 2.180166 35 H 6.035847 6.692010 6.195917 5.450902 3.885735 36 H 5.947993 5.250822 2.899895 2.193614 2.666095 37 H 9.653510 7.905132 6.556431 5.676223 6.790745 38 H 11.473048 9.843403 8.175150 7.340167 8.366414 39 H 13.633163 12.115741 10.247196 9.440243 10.354441 40 H 12.455245 11.502711 9.154344 8.424726 8.937774 41 H 10.015799 9.048012 6.724744 5.945211 6.499987 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381835 1.366510 0.000000 21 C 3.538915 4.671886 4.971232 4.254829 2.987007 22 C 4.474716 5.641980 6.060793 5.459845 4.277186 23 C 6.408357 7.592671 8.189984 7.755530 6.643749 24 C 6.517557 7.594719 7.959684 7.358775 6.286141 25 C 7.820580 8.806831 9.050450 8.391008 7.397349 26 C 8.938037 9.958817 10.296385 9.707886 8.707699 27 C 10.162467 11.119373 11.365089 10.734020 9.790826 28 C 10.402668 11.258914 11.332994 10.608550 9.745573 29 C 9.466583 10.260262 10.219292 9.422577 8.599482 30 C 8.142529 8.994677 9.022582 8.242525 7.350125 31 C 11.761745 12.569317 12.581596 11.838756 11.028549 32 H 4.991602 5.228976 5.482444 5.380882 5.081682 33 H 4.291653 5.436350 6.344410 6.226951 5.233993 34 H 1.083596 2.128236 3.397764 3.866325 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843335 3.890896 2.681399 37 H 7.263538 8.452231 9.128725 8.766441 7.671521 38 H 8.980420 10.069259 10.546010 10.045926 9.003857 39 H 11.042378 12.022467 12.328912 11.741149 10.787876 40 H 9.885439 10.581983 10.399960 9.539203 8.805975 41 H 7.480676 8.266166 8.179987 7.324996 6.469249 42 H 4.063396 5.019998 5.105654 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470987 0.000000 26 C 6.025745 4.730218 3.019367 2.507698 1.400912 27 C 7.222876 5.986601 4.403821 3.776458 2.420808 28 C 7.415588 6.329919 5.216393 4.264840 2.794078 29 C 6.470038 5.545690 4.968259 3.756249 2.421082 30 C 5.104427 4.161586 3.792772 2.477750 1.401482 31 C 8.795078 7.743775 6.620882 5.694553 4.223811 32 H 6.596848 7.812234 9.863207 10.017690 11.360724 33 H 4.654355 5.288865 6.638601 7.237693 8.683242 34 H 3.870425 4.582636 6.218836 6.559044 7.926897 35 H 6.000510 7.045091 9.117840 8.853704 9.880117 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210320 4.846667 2.714176 2.746281 2.166531 39 H 8.159179 6.876609 5.058826 4.653253 3.404733 40 H 6.950261 6.187127 5.913885 4.624603 3.405423 41 H 4.471475 3.770234 4.065597 2.666618 2.148207 42 H 2.699241 3.903704 6.116557 5.923470 7.116795 43 H 2.778301 3.507894 5.245304 5.415566 6.729265 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502056 13.750769 13.965155 12.959511 11.630996 33 H 9.539244 10.890045 11.444719 10.749474 9.379867 34 H 8.928874 10.209112 10.590502 9.768205 8.424152 35 H 11.120445 12.141300 12.055453 10.926489 9.786680 36 H 6.254573 7.324996 7.311832 6.218235 4.919957 37 H 2.887105 4.220481 5.268559 5.306244 4.316681 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323012 9.471842 9.578287 8.555804 7.269452 43 H 7.741937 8.991006 9.345494 8.531624 7.206621 31 32 33 34 35 31 C 0.000000 32 H 15.324311 0.000000 33 H 12.863408 4.163150 0.000000 34 H 11.976606 5.207890 3.833233 0.000000 35 H 13.259118 6.136639 7.331227 4.263732 0.000000 36 H 8.628509 6.780575 5.431961 4.510083 5.818980 37 H 6.600416 10.705368 7.251576 6.964298 10.039972 38 H 4.577450 12.506218 9.271512 8.840931 11.399269 39 H 2.671262 14.638931 11.610192 11.020521 13.105529 40 H 2.674190 13.298582 11.376383 10.287855 11.048692 41 H 4.595639 10.878330 8.946756 7.876853 8.932154 42 H 10.900770 4.582654 3.831871 4.532573 6.144572 43 H 10.719475 5.131384 2.764344 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611541 2.214938 0.000000 39 H 8.327164 4.663532 2.452276 0.000000 40 H 6.540504 6.331603 4.959713 4.304058 0.000000 41 H 4.107969 4.799476 4.300900 4.958592 2.480097 42 H 2.674045 7.092490 8.497886 10.406842 8.890708 43 H 3.320305 6.076504 7.705969 9.815288 9.060289 41 42 43 41 H 0.000000 42 H 6.525456 0.000000 43 H 6.688678 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169515 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4942034484 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2841 1374. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 1710 222. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000830 0.000000095 0.000000231 2 9 -0.000001178 -0.000001342 0.000000588 3 9 -0.000001292 -0.000000042 -0.000000509 4 8 0.000000088 -0.000000060 0.000000023 5 1 0.000000110 -0.000000311 0.000000296 6 7 -0.000000803 0.000000255 -0.000000534 7 7 -0.000001187 0.000000311 -0.000000715 8 7 -0.000000659 0.000000345 -0.000000555 9 7 0.000000394 0.000000140 -0.000000002 10 7 0.000001599 0.000000332 0.000000356 11 6 -0.000001175 0.000000323 -0.000000634 12 6 -0.000000413 0.000000389 -0.000000430 13 6 -0.000000508 0.000000433 -0.000000496 14 6 -0.000000324 0.000000100 -0.000000138 15 6 -0.000000772 -0.000000361 0.000000007 16 6 -0.000000791 -0.000000659 0.000000223 17 6 -0.000001192 -0.000001009 0.000000331 18 6 -0.000001578 -0.000001004 0.000000216 19 6 -0.000001624 -0.000000796 -0.000000067 20 6 -0.000001179 -0.000000262 -0.000000184 21 6 -0.000000167 0.000000045 -0.000000176 22 6 0.000000311 0.000000127 0.000000085 23 6 0.000001177 0.000000155 0.000000322 24 6 0.000000830 0.000000135 0.000000268 25 6 0.000001037 0.000000215 0.000000231 26 6 0.000001551 0.000000257 0.000000364 27 6 0.000001683 0.000000356 0.000000446 28 6 0.000001331 0.000000257 0.000000280 29 6 0.000000788 0.000000193 0.000000196 30 6 0.000000664 0.000000143 0.000000108 31 6 0.000001467 0.000000283 0.000000277 32 1 -0.000001563 0.000000213 -0.000000767 33 1 -0.000000043 0.000000398 -0.000000309 34 1 -0.000000474 -0.000000707 0.000000377 35 1 -0.000001911 -0.000001327 0.000000305 36 1 -0.000000467 0.000000107 -0.000000247 37 1 0.000001573 0.000000143 0.000000481 38 1 0.000001836 0.000000260 0.000000461 39 1 0.000002082 0.000000338 0.000000519 40 1 0.000000529 0.000000178 0.000000051 41 1 0.000000273 0.000000134 -0.000000010 42 1 -0.000000723 0.000000535 -0.000000695 43 1 -0.000000129 0.000000685 -0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002082 RMS 0.000000724 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 0.000000020 Search for a local minimum. Step number 114 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 114 DE= -3.18D-11 DEPred=-3.49D-12 R= 9.13D+00 Trust test= 9.13D+00 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00084 0.00283 0.00399 0.00473 0.00636 Eigenvalues --- 0.01147 0.01509 0.01582 0.01696 0.01803 Eigenvalues --- 0.01825 0.01854 0.01991 0.02062 0.02075 Eigenvalues --- 0.02101 0.02118 0.02139 0.02148 0.02180 Eigenvalues --- 0.02192 0.02199 0.02212 0.02227 0.02369 Eigenvalues --- 0.02417 0.02490 0.02498 0.02507 0.02538 Eigenvalues --- 0.02674 0.03552 0.04405 0.04769 0.05045 Eigenvalues --- 0.05534 0.06322 0.06657 0.07117 0.07335 Eigenvalues --- 0.07754 0.08387 0.09361 0.11983 0.12762 Eigenvalues --- 0.15303 0.15733 0.15838 0.15952 0.15959 Eigenvalues --- 0.15994 0.16006 0.16011 0.16048 0.16155 Eigenvalues --- 0.16226 0.16482 0.18891 0.21102 0.22041 Eigenvalues --- 0.22669 0.22969 0.23043 0.23590 0.23730 Eigenvalues --- 0.23882 0.24316 0.24786 0.24814 0.24951 Eigenvalues --- 0.25061 0.25280 0.25748 0.25898 0.26364 Eigenvalues --- 0.27495 0.29126 0.32252 0.33767 0.34255 Eigenvalues --- 0.34372 0.34756 0.34977 0.35230 0.35335 Eigenvalues --- 0.35371 0.35409 0.35451 0.35585 0.35770 Eigenvalues --- 0.35838 0.36003 0.36213 0.36658 0.40186 Eigenvalues --- 0.40769 0.40997 0.41456 0.42052 0.42498 Eigenvalues --- 0.43385 0.44352 0.44807 0.45634 0.45960 Eigenvalues --- 0.46468 0.46657 0.46813 0.47519 0.48934 Eigenvalues --- 0.49589 0.51012 0.51728 0.52373 0.52488 Eigenvalues --- 0.53747 0.54377 0.55172 0.56183 0.57083 Eigenvalues --- 0.60161 0.67324 1.27007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-7.53109801D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.35489123D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53168 R14 2.53212 0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 -0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 -0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 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A45 2.01050 -0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 -0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 -0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00001 -0.00001 3.13408 D5 -2.86982 -0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77011 0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 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0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00001 -0.00001 -3.01076 D33 -3.04746 -0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 -0.00000 0.00000 -0.00001 -0.00001 -0.92082 D36 -0.95883 -0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 -0.00000 -0.00000 -3.07159 D38 1.16782 0.00000 0.00000 -0.00001 -0.00001 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04701 D40 -3.12787 0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08429 -0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 0.00000 0.00000 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D63 -3.10828 0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09826 0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 -0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08473 0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 0.00000 0.00000 -0.00001 -0.00001 -3.11445 D73 -3.06971 0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 0.00000 0.00000 -0.00000 -0.00000 0.01429 D75 0.00585 -0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 0.00001 0.00001 -3.12784 D78 0.00313 0.00000 0.00000 0.00001 0.00001 0.00314 D79 -3.08225 0.00000 0.00000 0.00007 0.00007 -3.08218 D80 0.05952 0.00000 0.00000 0.00007 0.00007 0.05959 D81 0.07051 0.00000 0.00000 0.00007 0.00007 0.07059 D82 -3.07090 0.00000 0.00000 0.00007 0.00007 -3.07083 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00001 0.00001 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00257 D86 -3.13376 0.00000 0.00000 0.00001 0.00001 -3.13375 D87 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00001 -0.00001 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 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=-9.522133D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196435 5.350188 7.723157 2 9 0 -0.349430 7.412047 1.489259 3 9 0 2.971404 10.154757 4.811137 4 8 0 2.745305 5.923764 5.047993 5 1 0 1.798616 5.737172 4.995724 6 7 0 5.143334 6.097600 1.608036 7 7 0 4.904030 8.155711 2.515015 8 7 0 4.750547 7.200101 3.456651 9 7 0 1.891737 7.720059 8.748354 10 7 0 -0.117095 9.163165 15.934891 11 6 0 5.137813 7.444162 1.428362 12 6 0 4.891385 5.983088 2.897815 13 6 0 4.430253 7.545450 4.817264 14 6 0 2.935058 7.315248 5.140264 15 6 0 2.024676 8.095442 4.133443 16 6 0 1.202129 7.392423 3.247958 17 6 0 0.435222 8.101056 2.335388 18 6 0 0.406707 9.497959 2.326260 19 6 0 1.253130 10.175424 3.178916 20 6 0 2.059725 9.487345 4.041065 21 6 0 2.584423 7.837527 6.475201 22 6 0 2.216598 7.116236 7.597410 23 6 0 1.753628 5.498229 9.345096 24 6 0 1.639252 6.840777 9.727413 25 6 0 1.264652 7.316666 11.067938 26 6 0 1.062258 6.429263 12.132882 27 6 0 0.706646 6.900057 13.386424 28 6 0 0.548781 8.276648 13.592384 29 6 0 0.751068 9.173223 12.534588 30 6 0 1.105973 8.692031 11.285526 31 6 0 0.181535 8.766088 14.884560 32 1 0 5.317199 7.915493 0.471510 33 1 0 4.802876 5.067295 3.464010 34 1 0 1.185817 6.309778 3.205629 35 1 0 -0.324344 9.998867 1.692537 36 1 0 2.602150 8.914919 6.603879 37 1 0 1.589006 4.616061 9.948802 38 1 0 1.185123 5.360344 11.995481 39 1 0 0.551942 6.208744 14.207485 40 1 0 0.628556 10.238484 12.697437 41 1 0 1.264155 9.377132 10.460258 42 1 0 4.686266 8.593307 4.959629 43 1 0 5.020463 6.926670 5.497967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042313 0.000000 3 F 5.671360 5.439234 0.000000 4 O 2.790475 4.945397 4.243645 0.000000 5 H 2.783327 4.440113 4.574337 0.966317 0.000000 6 N 6.829169 5.649100 5.606929 4.196911 4.774251 7 N 6.505903 5.404077 3.606023 4.007201 4.652617 8 N 5.305540 5.470404 3.705398 2.860491 3.636318 9 N 2.600030 7.603430 4.753431 4.200944 4.245320 10 N 9.344719 14.553236 11.587061 11.713736 11.622080 11 C 7.256782 5.487675 4.846011 4.597546 5.175918 12 C 5.563025 5.611781 4.974932 3.038493 3.745252 13 C 4.272392 5.825700 2.989441 2.349926 3.198004 14 C 3.328418 4.911931 2.858751 1.407391 1.950055 15 C 4.522386 3.618717 2.365658 2.464122 2.521125 16 C 5.018643 2.345366 3.633778 2.788992 2.479987 17 C 6.300572 1.344003 4.096247 4.175561 3.811060 18 C 7.038013 2.371358 3.630932 5.064755 4.817361 19 C 6.694987 3.613777 2.370029 4.878181 4.826637 20 C 5.540087 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800701 2.878961 2.392759 2.686602 22 C 1.770634 6.631856 4.191140 2.863747 2.974104 23 C 1.687803 8.354623 6.612338 4.430530 4.356163 24 C 2.559170 8.494020 6.076748 4.895022 4.861298 25 C 3.990339 9.714188 7.079217 6.353916 6.296959 26 C 4.679363 10.781718 8.433985 7.299578 7.208345 27 C 6.057570 11.954914 9.447632 8.639370 8.540992 28 C 6.762156 12.167167 9.300898 9.130575 9.050612 29 C 6.313045 11.238867 8.095986 8.401492 8.350944 30 C 5.004747 9.986161 6.894717 7.018371 6.983735 31 C 8.186201 13.474029 10.544460 10.555083 10.467969 32 H 8.300984 5.779269 5.417510 5.614786 6.131396 33 H 5.001390 5.995312 5.572370 2.734253 3.438090 34 H 4.727603 2.553019 4.533193 2.444446 1.976826 35 H 8.020781 2.594916 4.540035 6.106414 5.794829 36 H 3.758284 6.093421 2.210762 3.374653 3.651014 37 H 2.421034 9.118056 7.680090 5.202408 5.082697 38 H 4.390399 10.814113 8.819977 7.142773 7.036688 39 H 6.744478 12.806783 10.474549 9.422757 9.307691 40 H 7.148226 11.600364 8.227373 9.033904 8.997067 41 H 4.957534 9.324378 5.952476 6.588791 6.587570 42 H 4.934995 6.228730 2.323990 3.301758 4.061691 43 H 3.925800 6.718711 3.884704 2.526786 3.470944 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011828 6.936729 6.036992 0.000000 10 N 15.566906 14.363834 13.537136 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524445 12 C 1.319137 2.206125 1.346571 6.800276 14.323516 13 C 3.592200 2.428422 1.439835 4.682736 12.120107 14 C 4.340021 3.387500 2.478672 3.777659 11.369011 15 C 4.482753 3.303577 2.947891 4.632061 12.041652 16 C 4.460830 3.850180 3.559749 5.553130 12.877660 17 C 5.168094 4.472751 4.548735 6.587315 13.652092 18 C 5.874854 4.697146 5.042508 6.827117 13.622823 19 C 5.850640 4.224816 4.600175 6.120071 12.869230 20 C 5.188318 3.491726 3.579602 5.030913 12.095732 21 C 5.767552 4.600531 3.769622 2.379251 9.926795 22 C 6.743590 5.842391 4.855288 1.339705 8.896608 23 C 8.468261 7.977296 6.822879 2.304714 7.768961 24 C 8.874412 8.025367 7.009403 1.339942 6.856458 25 C 10.296603 9.332821 8.372380 2.436479 5.385723 26 C 11.293253 10.499676 9.459105 3.716077 4.829116 27 C 12.611842 11.721016 10.725836 4.856803 3.506407 28 C 13.018554 11.903400 11.024830 5.057465 2.591648 29 C 12.171318 10.893772 10.114247 4.212883 3.509397 30 C 10.802091 9.572604 8.763565 2.828321 4.830575 31 C 14.422426 13.254440 12.406664 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437894 33 H 2.149903 3.232512 2.133461 6.590613 14.018029 34 H 4.273085 4.208269 3.682797 5.762727 13.110054 35 H 6.717330 5.604426 6.058029 7.738768 14.268356 36 H 6.273224 4.753299 4.178667 2.555611 9.722330 37 H 9.186762 8.875793 7.669462 3.341785 7.708449 38 H 11.140467 10.560473 9.434436 4.075708 5.628158 39 H 13.410419 12.627161 11.584106 5.820759 3.487140 40 H 12.669055 11.238298 10.564786 4.851118 3.491907 41 H 10.206135 8.824253 8.120647 2.463811 5.650243 42 H 4.203646 2.493000 2.050390 4.788151 11.993890 43 H 3.979199 3.228328 2.077160 4.580765 11.845918 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318213 3.260436 1.546910 0.000000 15 C 4.175314 3.769196 2.560645 1.565627 0.000000 16 C 4.336267 3.964774 3.592620 2.567064 1.398178 17 C 4.834105 4.965834 4.735893 3.838490 2.399874 18 C 5.235233 5.726546 5.119210 4.367540 2.801926 19 C 5.061125 5.558021 4.437911 3.854396 2.415104 20 C 4.524980 4.648133 3.161146 2.586977 1.395405 21 C 5.669666 4.643135 2.498230 1.475729 2.421501 22 C 6.833607 5.524916 3.579623 2.567754 3.604823 23 C 8.826893 7.186657 5.644174 4.730534 5.829264 24 C 9.026530 7.612845 5.691732 4.790217 5.745889 25 C 10.389372 9.037838 7.010299 6.158537 7.019355 26 C 11.498997 10.007385 8.130654 7.293083 8.227602 27 C 12.764268 11.329774 9.365483 8.552038 9.422516 28 C 13.027497 11.768281 9.623056 8.834984 9.575107 29 C 12.065713 10.962964 8.703053 7.930820 8.565216 30 C 10.722714 9.592779 7.362330 6.557845 7.235484 31 C 14.400745 13.176109 10.995091 10.229279 10.928562 32 H 1.081618 3.130889 4.450750 5.275618 4.927762 33 H 3.147307 1.080318 2.848051 3.369253 4.163678 34 H 4.479261 3.732654 3.827613 2.795287 2.180165 35 H 6.035848 6.692011 6.195915 5.450902 3.885736 36 H 5.947998 5.250823 2.899896 2.193614 2.666097 37 H 9.653501 7.905118 6.556424 5.676223 6.790752 38 H 11.473015 9.843359 8.175106 7.340159 8.366437 39 H 13.633138 12.115706 10.247162 9.440238 10.354463 40 H 12.455267 11.502725 9.154368 8.424733 8.937772 41 H 10.015824 9.048031 6.724776 5.945218 6.499978 42 H 3.740892 3.332626 1.088033 2.175499 2.830992 43 H 4.104054 2.769080 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538919 4.671891 4.971237 4.254832 2.987009 22 C 4.474724 5.641990 6.060803 5.459852 4.277190 23 C 6.408370 7.592688 8.190000 7.755542 6.643755 24 C 6.517570 7.594737 7.959702 7.358789 6.286149 25 C 7.820596 8.806852 9.050472 8.391025 7.397359 26 C 8.938071 9.958863 10.296431 9.707918 8.707715 27 C 10.162500 11.119418 11.365135 10.734053 9.790843 28 C 10.402685 11.258938 11.333020 10.608571 9.745585 29 C 9.466583 10.260262 10.219296 9.422583 8.599487 30 C 8.142526 8.994673 9.022580 8.242527 7.350128 31 C 11.761763 12.569342 12.581624 11.838778 11.028563 32 H 4.991599 5.228974 5.482447 5.380891 5.081690 33 H 4.291652 5.436350 6.344412 6.226954 5.233996 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142869 1.089472 2.174608 3.385414 36 H 3.942113 4.855715 4.843339 3.890899 2.681400 37 H 7.263551 8.452247 9.128741 8.766452 7.671528 38 H 8.980468 10.069323 10.546072 10.045966 9.003877 39 H 11.042421 12.022527 12.328972 11.741190 10.787897 40 H 9.885428 10.581967 10.399947 9.539198 8.805976 41 H 7.480654 8.266137 8.179960 7.324980 6.469243 42 H 4.063391 5.019993 5.105650 4.178571 2.922633 43 H 4.456360 5.692586 6.161007 5.488642 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794579 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025741 4.730216 3.019366 2.507698 1.400912 27 C 7.222873 5.986599 4.403819 3.776457 2.420808 28 C 7.415589 6.329920 5.216390 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421081 30 C 5.104432 4.161589 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596851 7.812233 9.863201 10.017687 11.360722 33 H 4.654351 5.288855 6.638583 7.237677 8.683226 34 H 3.870428 4.582644 6.218849 6.559057 7.926913 35 H 6.000516 7.045103 9.117860 8.853726 9.880144 36 H 1.085194 2.090697 4.461842 3.871137 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941247 38 H 6.210312 4.846662 2.714176 2.746279 2.166531 39 H 8.159175 6.876606 5.058825 4.653252 3.404733 40 H 6.950268 6.187130 5.913882 4.624604 3.405423 41 H 4.471484 3.770238 4.065595 2.666618 2.148207 42 H 2.699242 3.903702 6.116551 5.923464 7.116789 43 H 2.778298 3.507884 5.245289 5.415550 6.729248 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502040 13.750756 13.965155 12.959524 11.631009 33 H 9.539210 10.890014 11.444703 10.749473 9.379868 34 H 8.928908 10.209144 10.590519 9.768204 8.424147 35 H 11.120501 12.141357 12.055486 10.926494 9.786678 36 H 6.254569 7.324993 7.311834 6.218242 4.919965 37 H 2.887104 4.220478 5.268553 5.306237 4.316675 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409747 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322985 9.471818 9.578283 8.555822 7.269472 43 H 7.741892 8.990966 9.345478 8.531633 7.206634 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863391 4.163150 0.000000 34 H 11.976623 5.207882 3.833229 0.000000 35 H 13.259153 6.136640 7.331228 4.263732 0.000000 36 H 8.628512 6.780581 5.431959 4.510085 5.818985 37 H 6.600409 10.705360 7.251559 6.964311 10.039991 38 H 4.577451 12.506188 9.271463 8.840980 11.399344 39 H 2.671262 14.638909 11.610151 11.020565 13.105603 40 H 2.674189 13.298606 11.376393 10.287842 11.048676 41 H 4.595639 10.878356 8.946771 7.876830 8.932123 42 H 10.900767 4.582654 3.831871 4.532568 6.144567 43 H 10.719459 5.131383 2.764345 4.509976 7.244767 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611532 2.214943 0.000000 39 H 8.327159 4.663531 2.452277 0.000000 40 H 6.540516 6.331595 4.959713 4.304059 0.000000 41 H 4.107984 4.799470 4.300900 4.958593 2.480097 42 H 2.674048 7.092486 8.497840 10.406807 8.890742 43 H 3.320303 6.076491 7.705900 9.815233 9.060315 41 42 43 41 H 0.000000 42 H 6.525499 0.000000 43 H 6.688717 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169518 0.0584899 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4938912231 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000065 0.000037 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2841 1374. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1710 222. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000903 0.000000129 0.000000191 2 9 -0.000001130 -0.000001294 0.000000640 3 9 -0.000001129 0.000000020 -0.000000427 4 8 0.000000181 0.000000068 0.000000047 5 1 -0.000000024 -0.000000355 0.000000316 6 7 -0.000000680 0.000000326 -0.000000758 7 7 -0.000001183 0.000000052 -0.000000567 8 7 -0.000000667 0.000000482 -0.000000602 9 7 0.000000436 0.000000338 -0.000000138 10 7 0.000001602 0.000000324 0.000000322 11 6 -0.000001245 0.000000357 -0.000000751 12 6 -0.000000491 0.000000578 -0.000000171 13 6 -0.000000519 0.000000306 -0.000000581 14 6 -0.000000205 0.000000204 -0.000000367 15 6 -0.000000790 -0.000000578 0.000000052 16 6 -0.000000822 -0.000000597 0.000000162 17 6 -0.000001099 -0.000000787 0.000000389 18 6 -0.000001373 -0.000000782 0.000000394 19 6 -0.000001843 -0.000001498 -0.000000293 20 6 -0.000001447 -0.000000026 -0.000000311 21 6 -0.000000143 0.000000073 -0.000000422 22 6 0.000000186 -0.000000014 0.000000275 23 6 0.000001173 0.000000051 0.000000294 24 6 0.000000833 0.000000010 0.000000403 25 6 0.000001014 0.000000307 0.000000226 26 6 0.000001490 0.000000195 0.000000487 27 6 0.000001613 0.000000512 0.000000495 28 6 0.000001317 0.000000204 0.000000336 29 6 0.000000802 0.000000135 0.000000331 30 6 0.000000708 0.000000204 0.000000074 31 6 0.000001499 0.000000257 0.000000208 32 1 -0.000001560 0.000000199 -0.000000784 33 1 -0.000000047 0.000000335 -0.000000294 34 1 -0.000000486 -0.000000688 0.000000389 35 1 -0.000001874 -0.000001398 0.000000394 36 1 -0.000000474 0.000000205 -0.000000214 37 1 0.000001551 0.000000077 0.000000517 38 1 0.000001799 0.000000212 0.000000438 39 1 0.000002057 0.000000334 0.000000480 40 1 0.000000567 0.000000190 0.000000044 41 1 0.000000318 0.000000143 -0.000000027 42 1 -0.000000724 0.000000524 -0.000000667 43 1 -0.000000097 0.000000666 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002057 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000624 RMS 0.000000092 Search for a local minimum. Step number 115 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 115 DE= 2.91D-11 DEPred=-9.52D-12 R=-3.06D+00 Trust test=-3.06D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00080 0.00326 0.00410 0.00477 0.00638 Eigenvalues --- 0.01170 0.01520 0.01587 0.01675 0.01769 Eigenvalues --- 0.01807 0.01847 0.01990 0.02061 0.02075 Eigenvalues --- 0.02091 0.02121 0.02139 0.02148 0.02181 Eigenvalues --- 0.02192 0.02203 0.02212 0.02227 0.02397 Eigenvalues --- 0.02446 0.02488 0.02502 0.02517 0.02548 Eigenvalues --- 0.02672 0.03553 0.04420 0.04783 0.05051 Eigenvalues --- 0.05536 0.06285 0.06651 0.07051 0.07345 Eigenvalues --- 0.07773 0.08387 0.09309 0.11930 0.12725 Eigenvalues --- 0.15161 0.15738 0.15819 0.15954 0.15965 Eigenvalues --- 0.15994 0.16006 0.16010 0.16044 0.16145 Eigenvalues --- 0.16208 0.16450 0.18892 0.20972 0.22040 Eigenvalues --- 0.22670 0.22938 0.23028 0.23593 0.23701 Eigenvalues --- 0.23892 0.24269 0.24753 0.24836 0.24940 Eigenvalues --- 0.25052 0.25270 0.25757 0.25895 0.26373 Eigenvalues --- 0.27460 0.29112 0.32190 0.33824 0.34026 Eigenvalues --- 0.34372 0.34753 0.34981 0.35223 0.35337 Eigenvalues --- 0.35368 0.35404 0.35455 0.35584 0.35697 Eigenvalues --- 0.35845 0.36000 0.36248 0.36670 0.40166 Eigenvalues --- 0.40507 0.40890 0.41452 0.42039 0.42502 Eigenvalues --- 0.43375 0.44428 0.44976 0.45629 0.45899 Eigenvalues --- 0.46481 0.46677 0.46871 0.47827 0.48832 Eigenvalues --- 0.49865 0.51247 0.51603 0.52087 0.52437 Eigenvalues --- 0.53640 0.54335 0.55508 0.56211 0.57030 Eigenvalues --- 0.60103 0.67502 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-8.47746434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.31778 0.68222 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 -0.00000 0.00000 -0.00000 3.34601 R2 3.18948 0.00000 -0.00000 0.00000 0.00000 3.18949 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 0.00000 -0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 -0.00000 -0.00000 0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 -0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 -0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 -0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53168 0.00000 -0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 -0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 -0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 -0.00000 0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 -0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 0.00000 -0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 -0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 0.00000 2.64037 R28 2.60646 -0.00000 -0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 -0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 -0.00000 0.00000 2.64842 R38 2.61812 0.00000 -0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 -0.00000 0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 -0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 0.00000 2.04928 R42 2.64811 -0.00000 -0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 -0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 0.00000 0.00000 -0.00000 0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 -0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 -0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 -0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 -0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 -0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 -0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 -0.00000 0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 -0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 -0.00000 0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 -0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.07757 D59 3.14013 0.00000 -0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 -0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 -0.00000 -0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 -0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09827 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 -0.00000 -0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 -0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 -0.00000 -0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 -0.00000 -0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08473 D72 -3.11445 0.00000 0.00000 0.00000 0.00001 -3.11445 D73 -3.06971 -0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01429 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 -0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 0.00000 -0.00001 -0.00000 -0.00001 -3.12784 D78 0.00314 -0.00000 -0.00000 -0.00000 -0.00000 0.00313 D79 -3.08218 -0.00000 -0.00005 -0.00000 -0.00005 -3.08223 D80 0.05959 -0.00000 -0.00005 -0.00000 -0.00005 0.05954 D81 0.07059 -0.00000 -0.00005 -0.00000 -0.00005 0.07054 D82 -3.07083 -0.00000 -0.00005 -0.00000 -0.00005 -3.07088 D83 -3.13885 0.00000 -0.00000 0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 -0.00000 -0.00000 -0.00000 0.00801 D85 0.00257 0.00000 -0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 -0.00001 -0.00000 -0.00001 -3.13376 D87 3.13914 0.00000 0.00000 -0.00000 0.00000 3.13914 D88 -0.00134 -0.00000 0.00000 -0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D90 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 0.00000 0.00000 0.00000 0.00000 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 -0.00000 0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14085 -0.00000 -0.00000 0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.848680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196455 5.350186 7.723162 2 9 0 -0.349445 7.412025 1.489284 3 9 0 2.971401 10.154754 4.811132 4 8 0 2.745325 5.923760 5.047995 5 1 0 1.798637 5.737163 4.995731 6 7 0 5.143337 6.097618 1.608024 7 7 0 4.904021 8.155725 2.515007 8 7 0 4.750552 7.200113 3.456642 9 7 0 1.891744 7.720057 8.748353 10 7 0 -0.117110 9.163175 15.934881 11 6 0 5.137803 7.444180 1.428352 12 6 0 4.891396 5.983101 2.897804 13 6 0 4.430262 7.545457 4.817258 14 6 0 2.935070 7.315246 5.140264 15 6 0 2.024677 8.095434 4.133449 16 6 0 1.202127 7.392411 3.247971 17 6 0 0.435209 8.101038 2.335406 18 6 0 0.406686 9.497941 2.326278 19 6 0 1.253112 10.175411 3.178927 20 6 0 2.059718 9.487337 4.041070 21 6 0 2.584435 7.837524 6.475202 22 6 0 2.216612 7.116233 7.597412 23 6 0 1.753641 5.498227 9.345098 24 6 0 1.639258 6.840775 9.727413 25 6 0 1.264652 7.316666 11.067935 26 6 0 1.062200 6.429261 12.132868 27 6 0 0.706585 6.900057 13.386407 28 6 0 0.548773 8.276653 13.592378 29 6 0 0.751117 9.173230 12.534594 30 6 0 1.106025 8.692035 11.285535 31 6 0 0.181523 8.766096 14.884552 32 1 0 5.317179 7.915514 0.471499 33 1 0 4.802899 5.067307 3.463999 34 1 0 1.185819 6.309765 3.205643 35 1 0 -0.324375 9.998845 1.692563 36 1 0 2.602159 8.914916 6.603879 37 1 0 1.589024 4.616058 9.948805 38 1 0 1.185019 5.360338 11.995458 39 1 0 0.551835 6.208743 14.207458 40 1 0 0.628646 10.238494 12.697451 41 1 0 1.264251 9.377138 10.460276 42 1 0 4.686271 8.593315 4.959624 43 1 0 5.020479 6.926679 5.497957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042302 0.000000 3 F 5.671361 5.439233 0.000000 4 O 2.790478 4.945398 4.243645 0.000000 5 H 2.783324 4.440111 4.574337 0.966317 0.000000 6 N 6.829179 5.649107 5.606921 4.196914 4.774254 7 N 6.505908 5.404082 3.606013 4.007201 4.652616 8 N 5.305547 5.470409 3.705392 2.860492 3.636319 9 N 2.600030 7.603414 4.753432 4.200944 4.245316 10 N 9.344720 14.553205 11.587058 11.713737 11.622076 11 C 7.256788 5.487681 4.846000 4.597547 5.175918 12 C 5.563036 5.611788 4.974927 3.038497 3.745256 13 C 4.272398 5.825703 2.989439 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522381 3.618717 2.365658 2.464122 2.521124 16 C 5.018635 2.345366 3.633778 2.788992 2.479986 17 C 6.300562 1.344003 4.096247 4.175561 3.811059 18 C 7.038004 2.371358 3.630932 5.064755 4.817360 19 C 6.694980 3.613777 2.370029 4.878180 4.826636 20 C 5.540083 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800696 2.878962 2.392759 2.686602 22 C 1.770633 6.631845 4.191142 2.863749 2.974102 23 C 1.687803 8.354604 6.612340 4.430532 4.356158 24 C 2.559170 8.494000 6.076749 4.895024 4.861294 25 C 3.990340 9.714164 7.079218 6.353917 6.296955 26 C 4.679364 10.781672 8.433988 7.299580 7.208333 27 C 6.057571 11.954868 9.447634 8.639372 8.540981 28 C 6.762157 12.167139 9.300896 9.130577 9.050608 29 C 6.313046 11.238860 8.095981 8.401493 8.350947 30 C 5.004747 9.986158 6.894712 7.018373 6.983739 31 C 8.186202 13.473999 10.544457 10.555085 10.467965 32 H 8.300990 5.779274 5.417498 5.614786 6.131396 33 H 5.001404 5.995319 5.572367 2.734258 3.438095 34 H 4.727595 2.553018 4.533193 2.444446 1.976824 35 H 8.020769 2.594916 4.540035 6.106414 5.794827 36 H 3.758284 6.093417 2.210764 3.374654 3.651014 37 H 2.421034 9.118037 7.680091 5.202409 5.082692 38 H 4.390401 10.814051 8.819984 7.142776 7.036669 39 H 6.744479 12.806723 10.474552 9.422759 9.307676 40 H 7.148226 11.600371 8.227365 9.033905 8.997075 41 H 4.957534 9.324397 5.952467 6.588792 6.587582 42 H 4.934999 6.228735 2.323988 3.301757 4.061691 43 H 3.925809 6.718713 3.884703 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011833 6.936730 6.036997 0.000000 10 N 15.566913 14.363834 13.537141 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524447 12 C 1.319137 2.206125 1.346571 6.800283 14.323525 13 C 3.592200 2.428422 1.439835 4.682741 12.120113 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482754 3.303575 2.947891 4.632054 12.041641 16 C 4.460835 3.850182 3.559753 5.553119 12.877642 17 C 5.168099 4.472754 4.548738 6.587301 13.652066 18 C 5.874857 4.697146 5.042510 6.827102 13.622793 19 C 5.850639 4.224814 4.600174 6.120059 12.869207 20 C 5.188315 3.491721 3.579600 5.030906 12.095718 21 C 5.767553 4.600529 3.769623 2.379251 9.926794 22 C 6.743594 5.842392 4.855292 1.339705 8.896607 23 C 8.468272 7.977301 6.822888 2.304714 7.768963 24 C 8.874421 8.025371 7.009411 1.339942 6.856459 25 C 10.296611 9.332824 8.372387 2.436479 5.385724 26 C 11.293273 10.499691 9.459125 3.716078 4.829116 27 C 12.611859 11.721029 10.725854 4.856804 3.506407 28 C 13.018562 11.903401 11.024837 5.057464 2.591648 29 C 12.171316 10.893762 10.114242 4.212881 3.509397 30 C 10.802088 9.572594 8.763559 2.828319 4.830575 31 C 14.422433 13.254440 12.406670 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437893 33 H 2.149903 3.232512 2.133460 6.590622 14.018043 34 H 4.273095 4.208274 3.682803 5.762716 13.110037 35 H 6.717335 5.604429 6.058032 7.738749 14.268318 36 H 6.273223 4.753295 4.178665 2.555611 9.722328 37 H 9.186773 8.875798 7.669470 3.341785 7.708454 38 H 11.140497 10.560498 9.434468 4.075712 5.628158 39 H 13.410444 12.627180 11.584131 5.820761 3.487140 40 H 12.669045 11.238279 10.564773 4.851115 3.491907 41 H 10.206122 8.824232 8.120629 2.463807 5.650243 42 H 4.203646 2.493001 2.050390 4.788155 11.993893 43 H 3.979198 3.228329 2.077160 4.580775 11.845932 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769197 2.560646 1.565627 0.000000 16 C 4.336271 3.964779 3.592623 2.567064 1.398178 17 C 4.834108 4.965839 4.735896 3.838490 2.399875 18 C 5.235235 5.726549 5.119213 4.367540 2.801926 19 C 5.061122 5.558021 4.437912 3.854396 2.415104 20 C 4.524975 4.648132 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498231 1.475729 2.421498 22 C 6.833609 5.524923 3.579628 2.567754 3.604818 23 C 8.826900 7.186669 5.644182 4.730535 5.829257 24 C 9.026535 7.612856 5.691740 4.790218 5.745881 25 C 10.389376 9.037849 7.010307 6.158537 7.019346 26 C 11.499012 10.007407 8.130675 7.293087 8.227587 27 C 12.764281 11.329795 9.365502 8.552041 9.422501 28 C 13.027500 11.768291 9.623063 8.834984 9.575096 29 C 12.065706 10.962963 8.703047 7.930818 8.565211 30 C 10.722707 9.592778 7.362323 6.557843 7.235481 31 C 14.400747 13.176118 10.995097 10.229278 10.928551 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369255 4.163680 34 H 4.479268 3.732663 3.827616 2.795287 2.180166 35 H 6.035852 6.692015 6.195918 5.450901 3.885735 36 H 5.947995 5.250823 2.899896 2.193614 2.666094 37 H 9.653509 7.905130 6.556431 5.676224 6.790745 38 H 11.473040 9.843393 8.175140 7.340165 8.366419 39 H 13.633157 12.115733 10.247188 9.440242 10.354445 40 H 12.455252 11.502717 9.154353 8.424728 8.937770 41 H 10.015807 9.048019 6.724755 5.945213 6.499981 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538915 4.671886 4.971231 4.254828 2.987007 22 C 4.474716 5.641980 6.060793 5.459845 4.277186 23 C 6.408358 7.592672 8.189984 7.755530 6.643749 24 C 6.517557 7.594719 7.959684 7.358775 6.286142 25 C 7.820581 8.806832 9.050450 8.391008 7.397350 26 C 8.938043 9.958826 10.296392 9.707890 8.707701 27 C 10.162473 11.119380 11.365095 10.734025 9.790828 28 C 10.402668 11.258914 11.332993 10.608550 9.745573 29 C 9.466578 10.260255 10.219285 9.422573 8.599480 30 C 8.142523 8.994669 9.022574 8.242519 7.350123 31 C 11.761746 12.569317 12.581595 11.838756 11.028550 32 H 4.991602 5.228977 5.482447 5.380886 5.081684 33 H 4.291658 5.436355 6.344416 6.226955 5.233996 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843334 3.890895 2.681398 37 H 7.263539 8.452232 9.128725 8.766441 7.671522 38 H 8.980431 10.069273 10.546023 10.045934 9.003861 39 H 11.042387 12.022479 12.328923 11.741156 10.787880 40 H 9.885431 10.581971 10.399948 9.539195 8.805972 41 H 7.480664 8.266151 8.179971 7.324985 6.469244 42 H 4.063396 5.019998 5.105655 4.178575 2.922635 43 H 4.456361 5.692587 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530404 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025744 4.730218 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403821 3.776457 2.420808 28 C 7.415589 6.329919 5.216392 4.264839 2.794077 29 C 6.470039 5.545690 4.968258 3.756249 2.421082 30 C 5.104428 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620882 5.694553 4.223811 32 H 6.596849 7.812234 9.863206 10.017690 11.360724 33 H 4.654356 5.288864 6.638599 7.237691 8.683240 34 H 3.870425 4.582636 6.218836 6.559045 7.926898 35 H 6.000509 7.045090 9.117840 8.853704 9.880116 36 H 1.085194 2.090698 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210318 4.846665 2.714176 2.746280 2.166531 39 H 8.159178 6.876608 5.058826 4.653252 3.404733 40 H 6.950263 6.187128 5.913884 4.624603 3.405423 41 H 4.471478 3.770235 4.065597 2.666618 2.148207 42 H 2.699242 3.903705 6.116557 5.923470 7.116795 43 H 2.778301 3.507893 5.245303 5.415564 6.729263 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502052 13.750767 13.965156 12.959515 11.631000 33 H 9.539237 10.890039 11.444717 10.749476 9.379870 34 H 8.928880 10.209117 10.590503 9.768200 8.424146 35 H 11.120453 12.141307 12.055452 10.926480 9.786669 36 H 6.254572 7.324995 7.311832 6.218237 4.919959 37 H 2.887105 4.220481 5.268557 5.306242 4.316679 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323007 9.471837 9.578288 8.555811 7.269460 43 H 7.741927 8.990998 9.345493 8.531630 7.206628 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863405 4.163150 0.000000 34 H 11.976606 5.207889 3.833238 0.000000 35 H 13.259117 6.136644 7.331233 4.263732 0.000000 36 H 8.628510 6.780577 5.431961 4.510082 5.818979 37 H 6.600414 10.705367 7.251575 6.964299 10.039971 38 H 4.577451 12.506211 9.271501 8.840943 11.399283 39 H 2.671262 14.638926 11.610183 11.020530 13.105541 40 H 2.674189 13.298589 11.376388 10.287846 11.048676 41 H 4.595639 10.878337 8.946763 7.876841 8.932135 42 H 10.900771 4.582655 3.831870 4.532573 6.144572 43 H 10.719474 5.131384 2.764343 4.509978 7.244770 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611539 2.214940 0.000000 39 H 8.327162 4.663532 2.452276 0.000000 40 H 6.540507 6.331601 4.959713 4.304058 0.000000 41 H 4.107973 4.799475 4.300900 4.958593 2.480097 42 H 2.674046 7.092492 8.497874 10.406834 8.890720 43 H 3.320305 6.076504 7.705952 9.815275 9.060300 41 42 43 41 H 0.000000 42 H 6.525470 0.000000 43 H 6.688692 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169513 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941152873 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1969 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3260 361. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000849 0.000000116 0.000000239 2 9 -0.000001221 -0.000001382 0.000000550 3 9 -0.000001309 -0.000000051 -0.000000517 4 8 0.000000025 -0.000000061 0.000000047 5 1 0.000000164 -0.000000299 0.000000291 6 7 -0.000000785 0.000000265 -0.000000442 7 7 -0.000001149 0.000000408 -0.000000753 8 7 -0.000000675 0.000000331 -0.000000571 9 7 0.000000380 0.000000067 0.000000086 10 7 0.000001584 0.000000343 0.000000384 11 6 -0.000001216 0.000000293 -0.000000631 12 6 -0.000000423 0.000000284 -0.000000490 13 6 -0.000000463 0.000000472 -0.000000439 14 6 -0.000000396 -0.000000037 -0.000000087 15 6 -0.000000764 -0.000000239 -0.000000033 16 6 -0.000000749 -0.000000716 0.000000266 17 6 -0.000001220 -0.000001090 0.000000334 18 6 -0.000001659 -0.000001064 0.000000118 19 6 -0.000001508 -0.000000528 0.000000034 20 6 -0.000001139 -0.000000388 -0.000000128 21 6 -0.000000181 0.000000089 -0.000000062 22 6 0.000000324 0.000000126 -0.000000053 23 6 0.000001171 0.000000180 0.000000328 24 6 0.000000859 0.000000197 0.000000216 25 6 0.000001033 0.000000175 0.000000226 26 6 0.000001551 0.000000263 0.000000347 27 6 0.000001690 0.000000313 0.000000409 28 6 0.000001314 0.000000304 0.000000307 29 6 0.000000801 0.000000186 0.000000168 30 6 0.000000659 0.000000161 0.000000137 31 6 0.000001498 0.000000260 0.000000225 32 1 -0.000001565 0.000000219 -0.000000757 33 1 -0.000000040 0.000000432 -0.000000335 34 1 -0.000000471 -0.000000711 0.000000362 35 1 -0.000001935 -0.000001296 0.000000264 36 1 -0.000000459 0.000000058 -0.000000253 37 1 0.000001578 0.000000179 0.000000451 38 1 0.000001831 0.000000290 0.000000477 39 1 0.000002088 0.000000330 0.000000523 40 1 0.000000527 0.000000172 0.000000044 41 1 0.000000267 0.000000125 0.000000006 42 1 -0.000000741 0.000000530 -0.000000698 43 1 -0.000000126 0.000000690 -0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002088 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000032 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 23 116 DE= -2.23D-11 DEPred=-2.85D-11 R= 7.82D-01 Trust test= 7.82D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00091 0.00295 0.00399 0.00476 0.00620 Eigenvalues --- 0.01168 0.01508 0.01584 0.01696 0.01804 Eigenvalues --- 0.01834 0.01861 0.01999 0.02065 0.02075 Eigenvalues --- 0.02115 0.02119 0.02139 0.02149 0.02179 Eigenvalues --- 0.02193 0.02200 0.02212 0.02229 0.02385 Eigenvalues --- 0.02428 0.02478 0.02492 0.02507 0.02538 Eigenvalues --- 0.02718 0.03547 0.04401 0.04795 0.05067 Eigenvalues --- 0.05525 0.06364 0.06652 0.06999 0.07369 Eigenvalues --- 0.07739 0.08387 0.09365 0.12304 0.12752 Eigenvalues --- 0.15149 0.15724 0.15846 0.15953 0.15967 Eigenvalues --- 0.15995 0.16006 0.16008 0.16038 0.16150 Eigenvalues --- 0.16246 0.16473 0.18920 0.21180 0.22042 Eigenvalues --- 0.22669 0.22983 0.23048 0.23562 0.23727 Eigenvalues --- 0.23914 0.24277 0.24773 0.24824 0.24940 Eigenvalues --- 0.25074 0.25275 0.25764 0.25904 0.26325 Eigenvalues --- 0.27508 0.29095 0.32239 0.33796 0.34244 Eigenvalues --- 0.34409 0.34759 0.34972 0.35232 0.35338 Eigenvalues --- 0.35372 0.35395 0.35453 0.35580 0.35730 Eigenvalues --- 0.35842 0.35991 0.36198 0.36656 0.40143 Eigenvalues --- 0.40491 0.40999 0.41478 0.41989 0.42501 Eigenvalues --- 0.43412 0.44384 0.44870 0.45635 0.45877 Eigenvalues --- 0.46434 0.46664 0.46824 0.47647 0.48900 Eigenvalues --- 0.49741 0.51082 0.51798 0.51895 0.52414 Eigenvalues --- 0.53756 0.54327 0.55650 0.56214 0.57199 Eigenvalues --- 0.60218 0.67359 1.26983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.23567475D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70431 0.29569 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 0.00000 3.34601 R2 3.18949 -0.00000 -0.00000 0.00000 0.00000 3.18949 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 -0.00000 -0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 -0.00000 0.00000 2.65958 R7 2.56721 0.00000 -0.00000 0.00000 0.00000 2.56721 R8 2.49281 -0.00000 -0.00000 0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 0.00000 0.00000 -0.00000 0.00000 2.54465 R12 2.72089 0.00000 -0.00000 0.00000 0.00000 2.72089 R13 2.53167 0.00000 0.00000 -0.00000 0.00000 2.53167 R14 2.53212 -0.00000 -0.00000 0.00000 -0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 -0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 -0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R21 2.95861 0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 0.00000 2.78872 R23 2.64217 0.00000 -0.00000 0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 -0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 -0.00000 0.00000 2.62059 R26 2.04770 0.00000 -0.00000 0.00000 -0.00000 2.04770 R27 2.64037 0.00000 -0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 -0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.07757 D59 3.14013 -0.00000 0.00000 -0.00000 0.00000 3.14013 D60 -0.06255 0.00000 0.00000 -0.00000 0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D63 -3.10828 -0.00000 -0.00000 0.00000 -0.00000 -3.10828 D64 0.09827 0.00000 -0.00000 0.00000 -0.00000 0.09826 D65 0.09524 -0.00000 -0.00000 0.00000 -0.00000 0.09524 D66 -2.98141 -0.00000 -0.00000 0.00000 -0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 -0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 -0.00000 0.00000 3.05302 D70 -0.04511 0.00000 0.00000 -0.00000 0.00000 -0.04511 D71 0.08473 0.00000 -0.00000 0.00000 -0.00000 0.08472 D72 -3.11445 -0.00000 -0.00000 -0.00000 -0.00000 -3.11445 D73 -3.06971 0.00000 -0.00000 0.00000 -0.00000 -3.06971 D74 0.01430 0.00000 -0.00000 0.00000 -0.00000 0.01430 D75 0.00585 -0.00000 0.00000 0.00000 0.00000 0.00585 D76 3.13683 -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 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.240714D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196449 5.350186 7.723161 2 9 0 -0.349439 7.412032 1.489275 3 9 0 2.971402 10.154754 4.811134 4 8 0 2.745318 5.923761 5.047994 5 1 0 1.798630 5.737166 4.995730 6 7 0 5.143335 6.097614 1.608027 7 7 0 4.904023 8.155721 2.515010 8 7 0 4.750550 7.200109 3.456645 9 7 0 1.891742 7.720057 8.748353 10 7 0 -0.117106 9.163172 15.934884 11 6 0 5.137806 7.444176 1.428355 12 6 0 4.891393 5.983098 2.897807 13 6 0 4.430259 7.545454 4.817260 14 6 0 2.935066 7.315246 5.140264 15 6 0 2.024677 8.095436 4.133447 16 6 0 1.202128 7.392414 3.247967 17 6 0 0.435213 8.101043 2.335400 18 6 0 0.406693 9.497946 2.326272 19 6 0 1.253118 10.175414 3.178923 20 6 0 2.059721 9.487339 4.041069 21 6 0 2.584431 7.837524 6.475201 22 6 0 2.216607 7.116234 7.597411 23 6 0 1.753638 5.498227 9.345098 24 6 0 1.639256 6.840775 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062218 6.429262 12.132873 27 6 0 0.706603 6.900058 13.386413 28 6 0 0.548776 8.276652 13.592380 29 6 0 0.751102 9.173228 12.534592 30 6 0 1.106009 8.692034 11.285532 31 6 0 0.181527 8.766094 14.884555 32 1 0 5.317184 7.915509 0.471503 33 1 0 4.802892 5.067304 3.464001 34 1 0 1.185819 6.309769 3.205638 35 1 0 -0.324365 9.998852 1.692555 36 1 0 2.602155 8.914917 6.603878 37 1 0 1.589020 4.616059 9.948805 38 1 0 1.185050 5.360340 11.995466 39 1 0 0.551867 6.208744 14.207467 40 1 0 0.628618 10.238491 12.697446 41 1 0 1.264222 9.377136 10.460270 42 1 0 4.686270 8.593312 4.959627 43 1 0 5.020473 6.926674 5.497960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042307 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783324 4.440113 4.574337 0.966317 0.000000 6 N 6.829177 5.649104 5.606922 4.196914 4.774255 7 N 6.505906 5.404079 3.606014 4.007201 4.652617 8 N 5.305545 5.470407 3.705393 2.860492 3.636320 9 N 2.600030 7.603420 4.753432 4.200944 4.245317 10 N 9.344720 14.553215 11.587059 11.713737 11.622076 11 C 7.256786 5.487677 4.846002 4.597548 5.175919 12 C 5.563033 5.611785 4.974928 3.038497 3.745256 13 C 4.272396 5.825702 2.989440 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464122 2.521125 16 C 5.018638 2.345366 3.633778 2.788992 2.479987 17 C 6.300566 1.344003 4.096247 4.175561 3.811060 18 C 7.038008 2.371358 3.630932 5.064755 4.817361 19 C 6.694982 3.613777 2.370029 4.878180 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800698 2.878962 2.392759 2.686601 22 C 1.770633 6.631849 4.191141 2.863748 2.974102 23 C 1.687803 8.354612 6.612339 4.430532 4.356159 24 C 2.559170 8.494008 6.076749 4.895024 4.861295 25 C 3.990340 9.714172 7.079218 6.353917 6.296955 26 C 4.679364 10.781687 8.433987 7.299580 7.208336 27 C 6.057571 11.954883 9.447633 8.639371 8.540983 28 C 6.762157 12.167149 9.300896 9.130576 9.050609 29 C 6.313046 11.238863 8.095983 8.401493 8.350945 30 C 5.004747 9.986160 6.894714 7.018372 6.983737 31 C 8.186202 13.474009 10.544458 10.555084 10.467965 32 H 8.300989 5.779271 5.417500 5.614786 6.131398 33 H 5.001401 5.995316 5.572367 2.734257 3.438096 34 H 4.727598 2.553019 4.533193 2.444446 1.976825 35 H 8.020773 2.594916 4.540035 6.106414 5.794828 36 H 3.758284 6.093418 2.210763 3.374654 3.651013 37 H 2.421034 9.118045 7.680091 5.202409 5.082693 38 H 4.390401 10.814071 8.819982 7.142776 7.036674 39 H 6.744479 12.806743 10.474551 9.422759 9.307680 40 H 7.148226 11.600370 8.227367 9.033905 8.997072 41 H 4.957534 9.324392 5.952470 6.588792 6.587577 42 H 4.934996 6.228734 2.323989 3.301758 4.061691 43 H 3.925805 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036995 0.000000 10 N 15.566911 14.363833 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800282 14.323523 13 C 3.592200 2.428422 1.439835 4.682740 12.120111 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482753 3.303575 2.947890 4.632056 12.041645 16 C 4.460833 3.850181 3.559751 5.553123 12.877648 17 C 5.168096 4.472752 4.548737 6.587306 13.652074 18 C 5.874855 4.697145 5.042509 6.827107 13.622803 19 C 5.850637 4.224813 4.600174 6.120063 12.869214 20 C 5.188315 3.491721 3.579600 5.030908 12.095722 21 C 5.767553 4.600529 3.769623 2.379251 9.926794 22 C 6.743593 5.842392 4.855291 1.339705 8.896607 23 C 8.468270 7.977299 6.822886 2.304714 7.768963 24 C 8.874419 8.025369 7.009409 1.339942 6.856458 25 C 10.296609 9.332823 8.372385 2.436479 5.385724 26 C 11.293268 10.499686 9.459119 3.716078 4.829116 27 C 12.611855 11.721024 10.725849 4.856804 3.506407 28 C 13.018560 11.903400 11.024835 5.057465 2.591648 29 C 12.171317 10.893764 10.114243 4.212881 3.509397 30 C 10.802089 9.572596 8.763561 2.828319 4.830575 31 C 14.422431 13.254439 12.406668 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590621 14.018040 34 H 4.273092 4.208272 3.682801 5.762719 13.110042 35 H 6.717332 5.604427 6.058030 7.738755 14.268330 36 H 6.273223 4.753295 4.178666 2.555611 9.722328 37 H 9.186770 8.875796 7.669468 3.341785 7.708453 38 H 11.140489 10.560490 9.434458 4.075711 5.628158 39 H 13.410437 12.627174 11.584124 5.820760 3.487140 40 H 12.669048 11.238284 10.564776 4.851116 3.491907 41 H 10.206126 8.824237 8.120634 2.463808 5.650242 42 H 4.203646 2.493001 2.050390 4.788153 11.993891 43 H 3.979198 3.228329 2.077160 4.580772 11.845928 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769196 2.560646 1.565626 0.000000 16 C 4.336269 3.964777 3.592622 2.567064 1.398178 17 C 4.834106 4.965836 4.735895 3.838490 2.399875 18 C 5.235232 5.726547 5.119212 4.367540 2.801926 19 C 5.061121 5.558020 4.437912 3.854396 2.415103 20 C 4.524975 4.648131 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498231 1.475729 2.421499 22 C 6.833608 5.524921 3.579626 2.567754 3.604820 23 C 8.826898 7.186666 5.644179 4.730535 5.829259 24 C 9.026534 7.612853 5.691737 4.790218 5.745884 25 C 10.389375 9.037846 7.010304 6.158537 7.019349 26 C 11.499007 10.007402 8.130669 7.293086 8.227592 27 C 12.764277 11.329789 9.365496 8.552040 9.422506 28 C 13.027498 11.768288 9.623060 8.834984 9.575100 29 C 12.065707 10.962964 8.703049 7.930819 8.565213 30 C 10.722708 9.592779 7.362325 6.557844 7.235482 31 C 14.400746 13.176116 10.995095 10.229278 10.928554 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369255 4.163679 34 H 4.479265 3.732660 3.827615 2.795287 2.180165 35 H 6.035849 6.692013 6.195917 5.450901 3.885735 36 H 5.947995 5.250823 2.899896 2.193614 2.666095 37 H 9.653507 7.905127 6.556428 5.676224 6.790748 38 H 11.473033 9.843384 8.175129 7.340164 8.366425 39 H 13.633152 12.115726 10.247180 9.440241 10.354451 40 H 12.455256 11.502720 9.154357 8.424729 8.937771 41 H 10.015811 9.048023 6.724761 5.945214 6.499980 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366509 0.000000 21 C 3.538916 4.671887 4.971233 4.254829 2.987007 22 C 4.474719 5.641983 6.060797 5.459847 4.277187 23 C 6.408363 7.592678 8.189990 7.755534 6.643751 24 C 6.517562 7.594726 7.959690 7.358780 6.286144 25 C 7.820586 8.806839 9.050457 8.391013 7.397353 26 C 8.938053 9.958838 10.296405 9.707899 8.707706 27 C 10.162482 11.119393 11.365108 10.734033 9.790833 28 C 10.402674 11.258922 11.333002 10.608557 9.745577 29 C 9.466580 10.260258 10.219289 9.422576 8.599482 30 C 8.142524 8.994671 9.022576 8.242522 7.350124 31 C 11.761751 12.569325 12.581604 11.838762 11.028554 32 H 4.991600 5.228975 5.482445 5.380885 5.081685 33 H 4.291656 5.436353 6.344414 6.226954 5.233996 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855712 4.843335 3.890896 2.681398 37 H 7.263544 8.452238 9.128731 8.766445 7.671524 38 H 8.980443 10.069289 10.546039 10.045944 9.003866 39 H 11.042398 12.022495 12.328938 11.741167 10.787885 40 H 9.885430 10.581970 10.399948 9.539196 8.805973 41 H 7.480661 8.266147 8.179968 7.324983 6.469244 42 H 4.063395 5.019998 5.105654 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488643 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025743 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216392 4.264839 2.794077 29 C 6.470040 5.545691 4.968258 3.756249 2.421082 30 C 5.104429 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863205 10.017689 11.360723 33 H 4.654355 5.288862 6.638596 7.237688 8.683237 34 H 3.870426 4.582639 6.218841 6.559049 7.926903 35 H 6.000511 7.045094 9.117847 8.853711 9.880125 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941249 38 H 6.210316 4.846664 2.714176 2.746280 2.166531 39 H 8.159177 6.876608 5.058826 4.653252 3.404733 40 H 6.950265 6.187129 5.913883 4.624603 3.405423 41 H 4.471480 3.770236 4.065596 2.666618 2.148207 42 H 2.699242 3.903703 6.116554 5.923467 7.116792 43 H 2.778300 3.507890 5.245298 5.415560 6.729259 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429734 2.452039 3.716600 32 H 12.502048 13.750763 13.965155 12.959517 11.631002 33 H 9.539230 10.890033 11.444714 10.749476 9.379870 34 H 8.928890 10.209126 10.590508 9.768201 8.424146 35 H 11.120468 12.141323 12.055463 10.926484 9.786672 36 H 6.254571 7.324994 7.311833 6.218238 4.919960 37 H 2.887105 4.220480 5.268556 5.306241 4.316678 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322999 9.471830 9.578286 8.555814 7.269463 43 H 7.741916 8.990988 9.345488 8.531631 7.206630 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863402 4.163150 0.000000 34 H 11.976611 5.207887 3.833235 0.000000 35 H 13.259128 6.136641 7.331231 4.263732 0.000000 36 H 8.628510 6.780577 5.431961 4.510083 5.818980 37 H 6.600413 10.705365 7.251571 6.964303 10.039978 38 H 4.577451 12.506204 9.271491 8.840955 11.399303 39 H 2.671262 14.638921 11.610175 11.020541 13.105561 40 H 2.674189 13.298593 11.376390 10.287845 11.048676 41 H 4.595639 10.878342 8.946766 7.876838 8.932131 42 H 10.900769 4.582655 3.831870 4.532571 6.144572 43 H 10.719469 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611537 2.214941 0.000000 39 H 8.327161 4.663532 2.452276 0.000000 40 H 6.540510 6.331599 4.959713 4.304058 0.000000 41 H 4.107976 4.799473 4.300900 4.958593 2.480097 42 H 2.674047 7.092489 8.497863 10.406824 8.890726 43 H 3.320305 6.076499 7.705936 9.815262 9.060305 41 42 43 41 H 0.000000 42 H 6.525478 0.000000 43 H 6.688700 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940761623 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000013 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3015. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2930 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3015. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2454 1691. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000837 0.000000109 0.000000288 2 9 -0.000001186 -0.000001353 0.000000591 3 9 -0.000001196 0.000000041 -0.000000433 4 8 0.000000069 -0.000000021 0.000000059 5 1 0.000000106 -0.000000331 0.000000285 6 7 -0.000000759 0.000000315 -0.000000530 7 7 -0.000001179 0.000000313 -0.000000679 8 7 -0.000000669 0.000000388 -0.000000529 9 7 0.000000376 0.000000096 0.000000054 10 7 0.000001598 0.000000321 0.000000325 11 6 -0.000001203 0.000000239 -0.000000680 12 6 -0.000000449 0.000000377 -0.000000451 13 6 -0.000000467 0.000000432 -0.000000507 14 6 -0.000000313 0.000000050 -0.000000150 15 6 -0.000000758 -0.000000429 0.000000013 16 6 -0.000000779 -0.000000692 0.000000233 17 6 -0.000001196 -0.000001027 0.000000338 18 6 -0.000001639 -0.000001083 0.000000165 19 6 -0.000001633 -0.000000528 -0.000000100 20 6 -0.000001229 -0.000000412 -0.000000195 21 6 -0.000000182 0.000000066 -0.000000105 22 6 0.000000294 0.000000086 0.000000055 23 6 0.000001180 0.000000156 0.000000294 24 6 0.000000871 0.000000168 0.000000172 25 6 0.000001032 0.000000195 0.000000232 26 6 0.000001539 0.000000250 0.000000362 27 6 0.000001687 0.000000235 0.000000395 28 6 0.000001326 0.000000246 0.000000274 29 6 0.000000827 0.000000240 0.000000098 30 6 0.000000681 0.000000162 0.000000096 31 6 0.000001443 0.000000341 0.000000426 32 1 -0.000001567 0.000000218 -0.000000752 33 1 -0.000000040 0.000000394 -0.000000318 34 1 -0.000000469 -0.000000697 0.000000366 35 1 -0.000001906 -0.000001312 0.000000299 36 1 -0.000000461 0.000000090 -0.000000252 37 1 0.000001579 0.000000190 0.000000448 38 1 0.000001814 0.000000287 0.000000474 39 1 0.000002068 0.000000332 0.000000528 40 1 0.000000537 0.000000203 0.000000062 41 1 0.000000282 0.000000124 0.000000018 42 1 -0.000000741 0.000000529 -0.000000688 43 1 -0.000000128 0.000000692 -0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000723 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 0.000000017 Search for a local minimum. Step number 117 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 117 DE= -5.00D-12 DEPred=-4.24D-12 R= 1.18D+00 Trust test= 1.18D+00 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00080 0.00340 0.00402 0.00479 0.00652 Eigenvalues --- 0.01167 0.01514 0.01586 0.01696 0.01805 Eigenvalues --- 0.01835 0.01853 0.01989 0.02062 0.02076 Eigenvalues --- 0.02108 0.02119 0.02139 0.02149 0.02181 Eigenvalues --- 0.02193 0.02198 0.02212 0.02227 0.02367 Eigenvalues --- 0.02430 0.02486 0.02491 0.02508 0.02538 Eigenvalues --- 0.02672 0.03554 0.04397 0.04812 0.05051 Eigenvalues --- 0.05532 0.06343 0.06657 0.07129 0.07365 Eigenvalues --- 0.07774 0.08387 0.09380 0.12109 0.12751 Eigenvalues --- 0.15249 0.15758 0.15870 0.15959 0.15965 Eigenvalues --- 0.15994 0.16006 0.16011 0.16048 0.16152 Eigenvalues --- 0.16263 0.16469 0.18910 0.21111 0.22041 Eigenvalues --- 0.22670 0.22976 0.23045 0.23619 0.23742 Eigenvalues --- 0.23903 0.24341 0.24803 0.24837 0.24959 Eigenvalues --- 0.25069 0.25273 0.25767 0.25900 0.26384 Eigenvalues --- 0.27563 0.29135 0.32278 0.33815 0.34345 Eigenvalues --- 0.34415 0.34759 0.34978 0.35237 0.35337 Eigenvalues --- 0.35371 0.35401 0.35451 0.35583 0.35801 Eigenvalues --- 0.35841 0.36019 0.36253 0.36660 0.40187 Eigenvalues --- 0.40879 0.40926 0.41485 0.42026 0.42500 Eigenvalues --- 0.43402 0.44375 0.44834 0.45638 0.45996 Eigenvalues --- 0.46491 0.46664 0.46807 0.47578 0.49066 Eigenvalues --- 0.49610 0.51078 0.51743 0.52406 0.52610 Eigenvalues --- 0.53767 0.54348 0.55412 0.56169 0.57141 Eigenvalues --- 0.60213 0.67447 1.26990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.32305374D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.96985271D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18949 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95860 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 -0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 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2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94745 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 -0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 -0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 -0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D9 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D10 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D11 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10613 -0.00000 0.00000 0.00000 0.00000 -3.10613 D14 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D15 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13328 D16 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D17 -3.13540 -0.00000 0.00000 0.00000 0.00000 -3.13540 D18 3.10391 0.00000 0.00000 0.00000 0.00000 3.10391 D19 -0.03817 -0.00000 0.00000 -0.00000 -0.00000 -0.03817 D20 1.78261 -0.00000 0.00000 0.00000 0.00000 1.78261 D21 -0.33255 -0.00000 0.00000 0.00000 0.00000 -0.33255 D22 -2.41130 -0.00000 0.00000 0.00000 0.00000 -2.41130 D23 -1.31030 -0.00000 0.00000 0.00000 0.00000 -1.31030 D24 2.85773 -0.00000 0.00000 0.00000 0.00000 2.85773 D25 0.77898 0.00000 0.00000 0.00000 0.00000 0.77898 D26 0.00948 -0.00000 0.00000 -0.00000 -0.00000 0.00948 D27 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0.00000 -0.00000 -0.00000 0.09482 D46 -3.03372 -0.00000 0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96088 -0.00000 0.00000 -0.00000 -0.00000 -1.96088 D48 1.19377 -0.00000 0.00000 -0.00000 -0.00000 1.19376 D49 2.22410 -0.00000 0.00000 -0.00000 -0.00000 2.22410 D50 -0.90444 -0.00000 0.00000 -0.00000 -0.00000 -0.90444 D51 -3.10619 -0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 -0.00000 0.00000 -0.00000 -0.00000 -0.03186 D53 -0.02331 -0.00000 0.00000 -0.00000 -0.00000 -0.02331 D54 3.05102 0.00000 0.00000 0.00000 0.00000 3.05102 D55 0.06023 0.00000 0.00000 0.00000 0.00000 0.06023 D56 -3.12382 0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 -0.00000 0.00000 -0.00000 -0.00000 -3.02156 D58 0.07757 0.00000 0.00000 0.00000 0.00000 0.07757 D59 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09826 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08472 D72 -3.11445 0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00585 0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 -0.00000 -0.00000 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 -3.08221 -0.00000 0.00000 -0.00002 -0.00002 -3.08223 D80 0.05956 -0.00000 0.00000 -0.00002 -0.00002 0.05954 D81 0.07055 -0.00000 0.00000 -0.00002 -0.00002 0.07053 D82 -3.07086 -0.00000 0.00000 -0.00002 -0.00002 -3.07089 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D85 0.00256 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13376 -0.00000 0.00000 -0.00000 -0.00000 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D88 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 0.00000 0.00000 0.00000 0.00000 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.739120D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196456 5.350186 7.723162 2 9 0 -0.349442 7.412021 1.489279 3 9 0 2.971396 10.154754 4.811133 4 8 0 2.745324 5.923760 5.047995 5 1 0 1.798637 5.737163 4.995731 6 7 0 5.143337 6.097620 1.608025 7 7 0 4.904021 8.155727 2.515008 8 7 0 4.750551 7.200114 3.456643 9 7 0 1.891743 7.720057 8.748354 10 7 0 -0.117108 9.163174 15.934882 11 6 0 5.137804 7.444182 1.428353 12 6 0 4.891396 5.983103 2.897805 13 6 0 4.430260 7.545459 4.817259 14 6 0 2.935068 7.315246 5.140264 15 6 0 2.024676 8.095433 4.133448 16 6 0 1.202128 7.392409 3.247969 17 6 0 0.435210 8.101035 2.335403 18 6 0 0.406685 9.497938 2.326275 19 6 0 1.253110 10.175409 3.178925 20 6 0 2.059716 9.487337 4.041069 21 6 0 2.584433 7.837524 6.475201 22 6 0 2.216611 7.116233 7.597412 23 6 0 1.753642 5.498227 9.345099 24 6 0 1.639258 6.840775 9.727414 25 6 0 1.264653 7.316666 11.067936 26 6 0 1.062195 6.429261 12.132867 27 6 0 0.706580 6.900057 13.386406 28 6 0 0.548775 8.276653 13.592379 29 6 0 0.751125 9.173230 12.534597 30 6 0 1.106032 8.692035 11.285537 31 6 0 0.181525 8.766095 14.884553 32 1 0 5.317181 7.915516 0.471501 33 1 0 4.802898 5.067309 3.463999 34 1 0 1.185821 6.309763 3.205641 35 1 0 -0.324375 9.998841 1.692558 36 1 0 2.602155 8.914917 6.603878 37 1 0 1.589028 4.616058 9.948806 38 1 0 1.185007 5.360337 11.995456 39 1 0 0.551825 6.208742 14.207456 40 1 0 0.628659 10.238495 12.697455 41 1 0 1.264263 9.377139 10.460279 42 1 0 4.686268 8.593317 4.959625 43 1 0 5.020477 6.926681 5.497958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042305 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783324 4.440112 4.574337 0.966317 0.000000 6 N 6.829178 5.649104 5.606921 4.196914 4.774254 7 N 6.505907 5.404081 3.606014 4.007202 4.652617 8 N 5.305546 5.470407 3.705392 2.860492 3.636319 9 N 2.600030 7.603417 4.753431 4.200944 4.245317 10 N 9.344721 14.553211 11.587057 11.713737 11.622077 11 C 7.256788 5.487678 4.846001 4.597548 5.175919 12 C 5.563035 5.611785 4.974927 3.038497 3.745255 13 C 4.272397 5.825702 2.989439 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522382 3.618717 2.365658 2.464121 2.521124 16 C 5.018637 2.345366 3.633778 2.788992 2.479986 17 C 6.300564 1.344003 4.096247 4.175561 3.811059 18 C 7.038005 2.371358 3.630932 5.064755 4.817360 19 C 6.694981 3.613777 2.370029 4.878180 4.826636 20 C 5.540083 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800697 2.878962 2.392759 2.686602 22 C 1.770633 6.631847 4.191141 2.863748 2.974102 23 C 1.687803 8.354608 6.612339 4.430532 4.356159 24 C 2.559170 8.494004 6.076748 4.895023 4.861295 25 C 3.990340 9.714168 7.079217 6.353917 6.296955 26 C 4.679364 10.781674 8.433987 7.299579 7.208333 27 C 6.057571 11.954870 9.447633 8.639371 8.540981 28 C 6.762157 12.167144 9.300895 9.130576 9.050609 29 C 6.313046 11.238867 8.095980 8.401493 8.350949 30 C 5.004747 9.986166 6.894711 7.018372 6.983741 31 C 8.186202 13.474005 10.544456 10.555085 10.467965 32 H 8.300990 5.779273 5.417499 5.614787 6.131397 33 H 5.001403 5.995315 5.572366 2.734257 3.438094 34 H 4.727596 2.553018 4.533193 2.444446 1.976824 35 H 8.020771 2.594916 4.540035 6.106414 5.794828 36 H 3.758283 6.093418 2.210763 3.374654 3.651014 37 H 2.421034 9.118041 7.680090 5.202408 5.082693 38 H 4.390401 10.814050 8.819984 7.142775 7.036668 39 H 6.744479 12.806724 10.474552 9.422758 9.307675 40 H 7.148226 11.600381 8.227364 9.033905 8.997077 41 H 4.957534 9.324407 5.952466 6.588792 6.587585 42 H 4.934997 6.228735 2.323989 3.301758 4.061691 43 H 3.925807 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036996 0.000000 10 N 15.566912 14.363833 13.537140 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524446 12 C 1.319137 2.206125 1.346571 6.800282 14.323524 13 C 3.592200 2.428422 1.439835 4.682740 12.120112 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482752 3.303575 2.947890 4.632055 12.041643 16 C 4.460833 3.850181 3.559751 5.553121 12.877646 17 C 5.168096 4.472753 4.548737 6.587304 13.652070 18 C 5.874855 4.697146 5.042509 6.827105 13.622798 19 C 5.850637 4.224814 4.600174 6.120061 12.869210 20 C 5.188314 3.491721 3.579600 5.030907 12.095720 21 C 5.767553 4.600529 3.769623 2.379251 9.926793 22 C 6.743594 5.842392 4.855291 1.339705 8.896607 23 C 8.468271 7.977301 6.822887 2.304714 7.768964 24 C 8.874420 8.025370 7.009410 1.339942 6.856459 25 C 10.296610 9.332823 8.372386 2.436479 5.385724 26 C 11.293273 10.499691 9.459125 3.716078 4.829116 27 C 12.611859 11.721029 10.725854 4.856804 3.506407 28 C 13.018561 11.903400 11.024835 5.057464 2.591648 29 C 12.171314 10.893760 10.114239 4.212881 3.509397 30 C 10.802086 9.572592 8.763557 2.828318 4.830575 31 C 14.422432 13.254439 12.406669 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437892 33 H 2.149903 3.232512 2.133460 6.590621 14.018042 34 H 4.273092 4.208273 3.682802 5.762718 13.110041 35 H 6.717332 5.604428 6.058031 7.738752 14.268324 36 H 6.273223 4.753295 4.178665 2.555611 9.722328 37 H 9.186772 8.875797 7.669469 3.341785 7.708454 38 H 11.140498 10.560499 9.434469 4.075712 5.628158 39 H 13.410444 12.627181 11.584131 5.820761 3.487140 40 H 12.669042 11.238277 10.564770 4.851115 3.491907 41 H 10.206119 8.824229 8.120626 2.463806 5.650243 42 H 4.203646 2.493001 2.050390 4.788154 11.993891 43 H 3.979198 3.228329 2.077160 4.580774 11.845930 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769196 2.560646 1.565626 0.000000 16 C 4.336269 3.964777 3.592622 2.567064 1.398178 17 C 4.834107 4.965836 4.735895 3.838490 2.399875 18 C 5.235233 5.726547 5.119212 4.367540 2.801926 19 C 5.061122 5.558020 4.437912 3.854396 2.415104 20 C 4.524975 4.648131 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498231 1.475729 2.421498 22 C 6.833609 5.524922 3.579627 2.567754 3.604819 23 C 8.826899 7.186668 5.644181 4.730535 5.829258 24 C 9.026535 7.612855 5.691739 4.790218 5.745883 25 C 10.389375 9.037848 7.010305 6.158537 7.019348 26 C 11.499012 10.007407 8.130675 7.293087 8.227588 27 C 12.764281 11.329795 9.365502 8.552041 9.422502 28 C 13.027499 11.768289 9.623061 8.834984 9.575098 29 C 12.065704 10.962961 8.703045 7.930817 8.565214 30 C 10.722705 9.592775 7.362320 6.557842 7.235483 31 C 14.400746 13.176117 10.995095 10.229278 10.928553 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369254 4.163678 34 H 4.479266 3.732660 3.827616 2.795287 2.180166 35 H 6.035850 6.692013 6.195917 5.450901 3.885735 36 H 5.947995 5.250822 2.899896 2.193614 2.666095 37 H 9.653508 7.905129 6.556429 5.676224 6.790746 38 H 11.473041 9.843394 8.175141 7.340166 8.366419 39 H 13.633158 12.115733 10.247189 9.440242 10.354445 40 H 12.455249 11.502714 9.154349 8.424728 8.937773 41 H 10.015804 9.048016 6.724751 5.945212 6.499984 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538915 4.671887 4.971232 4.254828 2.987007 22 C 4.474718 5.641982 6.060795 5.459846 4.277186 23 C 6.408360 7.592675 8.189986 7.755531 6.643750 24 C 6.517560 7.594722 7.959686 7.358777 6.286143 25 C 7.820584 8.806835 9.050453 8.391010 7.397351 26 C 8.938045 9.958827 10.296394 9.707891 8.707702 27 C 10.162474 11.119382 11.365097 10.734026 9.790829 28 C 10.402671 11.258918 11.332997 10.608553 9.745574 29 C 9.466582 10.260261 10.219291 9.422577 8.599482 30 C 8.142528 8.994675 9.022580 8.242523 7.350125 31 C 11.761749 12.569321 12.581600 11.838758 11.028551 32 H 4.991601 5.228976 5.482446 5.380886 5.081684 33 H 4.291655 5.436352 6.344413 6.226953 5.233995 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855712 4.843335 3.890896 2.681398 37 H 7.263541 8.452234 9.128728 8.766443 7.671523 38 H 8.980430 10.069272 10.546022 10.045933 9.003861 39 H 11.042387 12.022480 12.328923 11.741156 10.787880 40 H 9.885436 10.581979 10.399956 9.539200 8.805974 41 H 7.480671 8.266159 8.179979 7.324990 6.469247 42 H 4.063395 5.019998 5.105654 4.178574 2.922635 43 H 4.456360 5.692587 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025744 4.730218 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403821 3.776457 2.420808 28 C 7.415588 6.329919 5.216392 4.264839 2.794077 29 C 6.470039 5.545690 4.968258 3.756249 2.421082 30 C 5.104428 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620882 5.694553 4.223811 32 H 6.596849 7.812234 9.863206 10.017690 11.360724 33 H 4.654355 5.288863 6.638598 7.237690 8.683239 34 H 3.870426 4.582638 6.218838 6.559047 7.926901 35 H 6.000510 7.045092 9.117843 8.853707 9.880120 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210318 4.846666 2.714176 2.746280 2.166531 39 H 8.159178 6.876608 5.058826 4.653252 3.404733 40 H 6.950263 6.187128 5.913884 4.624603 3.405423 41 H 4.471477 3.770235 4.065597 2.666618 2.148207 42 H 2.699242 3.903704 6.116556 5.923469 7.116794 43 H 2.778300 3.507891 5.245301 5.415562 6.729261 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502052 13.750767 13.965155 12.959514 11.630999 33 H 9.539237 10.890039 11.444716 10.749474 9.379867 34 H 8.928881 10.209119 10.590506 9.768205 8.424150 35 H 11.120455 12.141310 12.055457 10.926487 9.786677 36 H 6.254572 7.324995 7.311832 6.218236 4.919958 37 H 2.887105 4.220481 5.268558 5.306242 4.316680 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323007 9.471837 9.578286 8.555808 7.269457 43 H 7.741927 8.990997 9.345490 8.531626 7.206624 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863404 4.163150 0.000000 34 H 11.976610 5.207888 3.833235 0.000000 35 H 13.259122 6.136642 7.331230 4.263732 0.000000 36 H 8.628509 6.780577 5.431961 4.510083 5.818980 37 H 6.600414 10.705366 7.251573 6.964301 10.039974 38 H 4.577450 12.506212 9.271502 8.840942 11.399283 39 H 2.671262 14.638926 11.610183 11.020531 13.105542 40 H 2.674189 13.298587 11.376385 10.287852 11.048685 41 H 4.595639 10.878335 8.946759 7.876847 8.932145 42 H 10.900769 4.582655 3.831870 4.532572 6.144572 43 H 10.719471 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611539 2.214940 0.000000 39 H 8.327162 4.663532 2.452276 0.000000 40 H 6.540506 6.331601 4.959713 4.304058 0.000000 41 H 4.107972 4.799475 4.300900 4.958593 2.480097 42 H 2.674046 7.092490 8.497876 10.406834 8.890715 43 H 3.320305 6.076501 7.705954 9.815276 9.060294 41 42 43 41 H 0.000000 42 H 6.525465 0.000000 43 H 6.688686 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169515 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941258721 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000019 -0.000011 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2128. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2022 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2128. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2885 2694. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000854 0.000000085 0.000000219 2 9 -0.000001192 -0.000001346 0.000000590 3 9 -0.000001295 -0.000000034 -0.000000521 4 8 0.000000079 -0.000000057 0.000000033 5 1 0.000000115 -0.000000306 0.000000294 6 7 -0.000000802 0.000000294 -0.000000449 7 7 -0.000001152 0.000000394 -0.000000738 8 7 -0.000000696 0.000000357 -0.000000528 9 7 0.000000373 0.000000095 0.000000094 10 7 0.000001594 0.000000329 0.000000344 11 6 -0.000001206 0.000000258 -0.000000638 12 6 -0.000000396 0.000000295 -0.000000510 13 6 -0.000000470 0.000000463 -0.000000499 14 6 -0.000000295 -0.000000043 -0.000000124 15 6 -0.000000779 -0.000000236 -0.000000008 16 6 -0.000000799 -0.000000738 0.000000243 17 6 -0.000001225 -0.000001067 0.000000304 18 6 -0.000001602 -0.000000993 0.000000183 19 6 -0.000001561 -0.000000704 -0.000000025 20 6 -0.000001189 -0.000000294 -0.000000164 21 6 -0.000000188 0.000000109 -0.000000109 22 6 0.000000296 0.000000106 0.000000013 23 6 0.000001161 0.000000195 0.000000370 24 6 0.000000861 0.000000147 0.000000206 25 6 0.000001034 0.000000172 0.000000230 26 6 0.000001550 0.000000289 0.000000334 27 6 0.000001705 0.000000213 0.000000378 28 6 0.000001329 0.000000277 0.000000256 29 6 0.000000821 0.000000234 0.000000082 30 6 0.000000664 0.000000137 0.000000125 31 6 0.000001446 0.000000331 0.000000408 32 1 -0.000001567 0.000000221 -0.000000750 33 1 -0.000000041 0.000000408 -0.000000326 34 1 -0.000000461 -0.000000717 0.000000358 35 1 -0.000001916 -0.000001311 0.000000287 36 1 -0.000000455 0.000000093 -0.000000251 37 1 0.000001575 0.000000179 0.000000455 38 1 0.000001833 0.000000285 0.000000482 39 1 0.000002080 0.000000333 0.000000548 40 1 0.000000520 0.000000197 0.000000066 41 1 0.000000267 0.000000131 0.000000009 42 1 -0.000000742 0.000000539 -0.000000689 43 1 -0.000000129 0.000000680 -0.000000582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000724 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 0.000000023 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 23 118 Trust test= 0.00D+00 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00093 0.00310 0.00399 0.00475 0.00642 Eigenvalues --- 0.01160 0.01514 0.01585 0.01696 0.01805 Eigenvalues --- 0.01834 0.01860 0.01994 0.02063 0.02075 Eigenvalues --- 0.02105 0.02119 0.02139 0.02149 0.02181 Eigenvalues --- 0.02193 0.02200 0.02212 0.02228 0.02380 Eigenvalues --- 0.02425 0.02483 0.02492 0.02507 0.02538 Eigenvalues --- 0.02687 0.03550 0.04395 0.04818 0.05043 Eigenvalues --- 0.05533 0.06315 0.06656 0.07103 0.07349 Eigenvalues --- 0.07752 0.08388 0.09373 0.12057 0.12759 Eigenvalues --- 0.15286 0.15746 0.15853 0.15955 0.15964 Eigenvalues --- 0.15994 0.16006 0.16011 0.16046 0.16151 Eigenvalues --- 0.16246 0.16473 0.18918 0.21106 0.22041 Eigenvalues --- 0.22669 0.22979 0.23045 0.23609 0.23730 Eigenvalues --- 0.23898 0.24318 0.24797 0.24832 0.24955 Eigenvalues --- 0.25067 0.25273 0.25770 0.25902 0.26384 Eigenvalues --- 0.27545 0.29118 0.32260 0.33825 0.34319 Eigenvalues --- 0.34378 0.34758 0.34978 0.35233 0.35337 Eigenvalues --- 0.35371 0.35403 0.35451 0.35583 0.35794 Eigenvalues --- 0.35840 0.36018 0.36248 0.36663 0.40185 Eigenvalues --- 0.40854 0.40947 0.41497 0.42037 0.42499 Eigenvalues --- 0.43395 0.44383 0.44851 0.45634 0.45944 Eigenvalues --- 0.46477 0.46663 0.46810 0.47594 0.49014 Eigenvalues --- 0.49613 0.51078 0.51768 0.52358 0.52434 Eigenvalues --- 0.53745 0.54326 0.55399 0.56198 0.57112 Eigenvalues --- 0.60189 0.67428 1.26995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-9.06920834D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.33937515D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18949 R3 2.53980 0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 -0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 0.00000 0.00000 0.00000 0.00000 2.53168 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95860 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 -0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 -0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 -0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 -0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 -0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 -0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 -0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00001 -0.00001 3.13408 D5 -2.86982 0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 -0.00000 0.00000 -0.00000 -0.00000 0.00259 D9 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D10 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D11 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10613 0.00000 0.00000 0.00000 0.00000 -3.10613 D14 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D15 -3.13328 -0.00000 0.00000 -0.00000 -0.00000 -3.13328 D16 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D17 -3.13540 0.00000 0.00000 -0.00000 -0.00000 -3.13540 D18 3.10391 -0.00000 0.00000 -0.00000 -0.00000 3.10391 D19 -0.03817 0.00000 0.00000 0.00000 0.00000 -0.03817 D20 1.78261 0.00000 0.00000 -0.00000 -0.00000 1.78261 D21 -0.33255 0.00000 0.00000 -0.00000 -0.00000 -0.33255 D22 -2.41130 -0.00000 0.00000 -0.00000 -0.00000 -2.41130 D23 -1.31030 0.00000 0.00000 -0.00000 -0.00000 -1.31030 D24 2.85773 -0.00000 0.00000 -0.00000 -0.00000 2.85773 D25 0.77898 -0.00000 0.00000 -0.00000 -0.00000 0.77898 D26 0.00948 0.00000 0.00000 0.00000 0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 -0.00000 -0.00000 -3.07159 D38 1.16781 0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04701 D40 -3.12787 0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08429 0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 0.00000 0.00000 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0.00000 0.00007 0.00007 0.07060 D82 -3.07089 0.00000 0.00000 0.00007 0.00007 -3.07082 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00001 0.00001 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00257 D86 -3.13376 0.00000 0.00000 0.00001 0.00001 -3.13375 D87 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14042 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00001 -0.00001 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-9.531012D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196434 5.350187 7.723158 2 9 0 -0.349432 7.412054 1.489263 3 9 0 2.971411 10.154755 4.811138 4 8 0 2.745304 5.923762 5.047992 5 1 0 1.798615 5.737173 4.995725 6 7 0 5.143332 6.097600 1.608032 7 7 0 4.904028 8.155709 2.515014 8 7 0 4.750548 7.200099 3.456649 9 7 0 1.891739 7.720059 8.748354 10 7 0 -0.117099 9.163167 15.934889 11 6 0 5.137809 7.444162 1.428360 12 6 0 4.891385 5.983086 2.897812 13 6 0 4.430255 7.545446 4.817263 14 6 0 2.935060 7.315246 5.140264 15 6 0 2.024678 8.095443 4.133444 16 6 0 1.202129 7.392426 3.247960 17 6 0 0.435222 8.101060 2.335391 18 6 0 0.406709 9.497963 2.326264 19 6 0 1.253135 10.175426 3.178920 20 6 0 2.059730 9.487346 4.041068 21 6 0 2.584426 7.837525 6.475201 22 6 0 2.216599 7.116235 7.597410 23 6 0 1.753625 5.498228 9.345096 24 6 0 1.639251 6.840777 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062268 6.429265 12.132885 27 6 0 0.706655 6.900058 13.386426 28 6 0 0.548779 8.276649 13.592383 29 6 0 0.751056 9.173223 12.534584 30 6 0 1.105961 8.692030 11.285522 31 6 0 0.181532 8.766089 14.884559 32 1 0 5.317193 7.915494 0.471508 33 1 0 4.802879 5.067293 3.464006 34 1 0 1.185815 6.309780 3.205630 35 1 0 -0.324342 9.998873 1.692544 36 1 0 2.602155 8.914917 6.603879 37 1 0 1.589001 4.616061 9.948802 38 1 0 1.185142 5.360346 11.995486 39 1 0 0.551959 6.208747 14.207490 40 1 0 0.628534 10.238483 12.697430 41 1 0 1.264136 9.377130 10.460252 42 1 0 4.686271 8.593302 4.959630 43 1 0 5.020465 6.926663 5.497965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042313 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783326 4.440114 4.574337 0.966317 0.000000 6 N 6.829172 5.649101 5.606927 4.196913 4.774254 7 N 6.505904 5.404075 3.606019 4.007200 4.652617 8 N 5.305542 5.470404 3.705396 2.860491 3.636319 9 N 2.600030 7.603427 4.753431 4.200944 4.245318 10 N 9.344719 14.553229 11.587061 11.713737 11.622078 11 C 7.256783 5.487673 4.846007 4.597546 5.175918 12 C 5.563029 5.611784 4.974931 3.038496 3.745256 13 C 4.272393 5.825701 2.989441 2.349926 3.198005 14 C 3.328418 4.911931 2.858751 1.407391 1.950055 15 C 4.522385 3.618717 2.365658 2.464122 2.521125 16 C 5.018642 2.345366 3.633778 2.788992 2.479988 17 C 6.300571 1.344003 4.096247 4.175561 3.811060 18 C 7.038012 2.371358 3.630932 5.064755 4.817361 19 C 6.694986 3.613777 2.370029 4.878180 4.826636 20 C 5.540086 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800700 2.878962 2.392759 2.686601 22 C 1.770634 6.631854 4.191141 2.863748 2.974103 23 C 1.687803 8.354621 6.612339 4.430532 4.356161 24 C 2.559169 8.494018 6.076748 4.895023 4.861297 25 C 3.990339 9.714184 7.079217 6.353917 6.296957 26 C 4.679363 10.781719 8.433984 7.299579 7.208346 27 C 6.057570 11.954913 9.447632 8.639371 8.540992 28 C 6.762156 12.167162 9.300898 9.130576 9.050610 29 C 6.313045 11.238857 8.095987 8.401493 8.350940 30 C 5.004746 9.986151 6.894718 7.018372 6.983731 31 C 8.186201 13.474023 10.544460 10.555084 10.467967 32 H 8.300986 5.779265 5.417505 5.614785 6.131396 33 H 5.001396 5.995316 5.572370 2.734258 3.438097 34 H 4.727603 2.553019 4.533193 2.444446 1.976827 35 H 8.020779 2.594916 4.540035 6.106414 5.794829 36 H 3.758284 6.093420 2.210762 3.374654 3.651013 37 H 2.421035 9.118054 7.680090 5.202409 5.082696 38 H 4.390399 10.814118 8.819976 7.142774 7.036690 39 H 6.744478 12.806785 10.474548 9.422759 9.307692 40 H 7.148226 11.600350 8.227374 9.033905 8.997063 41 H 4.957533 9.324364 5.952477 6.588791 6.587565 42 H 4.934994 6.228732 2.323990 3.301758 4.061691 43 H 3.925801 6.718711 3.884705 2.526785 3.470944 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011830 6.936728 6.036993 0.000000 10 N 15.566909 14.363834 13.537138 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012203 15.524446 12 C 1.319137 2.206125 1.346571 6.800279 14.323520 13 C 3.592200 2.428422 1.439835 4.682737 12.120109 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482754 3.303575 2.947891 4.632059 12.041650 16 C 4.460831 3.850178 3.559749 5.553128 12.877657 17 C 5.168095 4.472749 4.548735 6.587313 13.652086 18 C 5.874855 4.697143 5.042508 6.827114 13.622816 19 C 5.850639 4.224813 4.600174 6.120068 12.869225 20 C 5.188318 3.491723 3.579602 5.030911 12.095728 21 C 5.767553 4.600530 3.769623 2.379251 9.926795 22 C 6.743591 5.842391 4.855289 1.339705 8.896608 23 C 8.468265 7.977297 6.822882 2.304714 7.768961 24 C 8.874415 8.025367 7.009405 1.339942 6.856458 25 C 10.296605 9.332821 8.372381 2.436479 5.385724 26 C 11.293255 10.499675 9.459105 3.716076 4.829116 27 C 12.611844 11.721015 10.725836 4.856803 3.506407 28 C 13.018557 11.903399 11.024832 5.057465 2.591649 29 C 12.171322 10.893773 10.114250 4.212883 3.509397 30 C 10.802095 9.572605 8.763569 2.828321 4.830575 31 C 14.422429 13.254440 12.406666 6.455386 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437894 33 H 2.149903 3.232512 2.133461 6.590617 14.018035 34 H 4.273088 4.208267 3.682798 5.762725 13.110051 35 H 6.717331 5.604424 6.058029 7.738764 14.268348 36 H 6.273224 4.753297 4.178666 2.555611 9.722331 37 H 9.186766 8.875794 7.669464 3.341785 7.708449 38 H 11.140467 10.560470 9.434435 4.075708 5.628158 39 H 13.410421 12.627159 11.584106 5.820759 3.487140 40 H 12.669059 11.238300 10.564791 4.851118 3.491907 41 H 10.206139 8.824255 8.120652 2.463811 5.650243 42 H 4.203646 2.493001 2.050390 4.788151 11.993891 43 H 3.979198 3.228329 2.077160 4.580768 11.845923 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769197 2.560646 1.565627 0.000000 16 C 4.336266 3.964777 3.592621 2.567064 1.398178 17 C 4.834103 4.965836 4.735894 3.838490 2.399875 18 C 5.235231 5.726548 5.119211 4.367540 2.801926 19 C 5.061122 5.558021 4.437911 3.854396 2.415103 20 C 4.524977 4.648134 3.161146 2.586977 1.395405 21 C 5.669666 4.643137 2.498230 1.475729 2.421500 22 C 6.833607 5.524919 3.579625 2.567754 3.604822 23 C 8.826895 7.186661 5.644175 4.730534 5.829263 24 C 9.026531 7.612848 5.691734 4.790217 5.745888 25 C 10.389372 9.037842 7.010300 6.158537 7.019353 26 C 11.498996 10.007387 8.130653 7.293083 8.227602 27 C 12.764267 11.329776 9.365483 8.552039 9.422515 28 C 13.027497 11.768284 9.623058 8.834985 9.575105 29 C 12.065715 10.962968 8.703057 7.930821 8.565212 30 C 10.722716 9.592784 7.362334 6.557846 7.235481 31 C 14.400746 13.176112 10.995093 10.229279 10.928560 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369255 4.163681 34 H 4.479260 3.732658 3.827613 2.795287 2.180166 35 H 6.035847 6.692013 6.195916 5.450902 3.885736 36 H 5.947997 5.250823 2.899896 2.193614 2.666096 37 H 9.653504 7.905123 6.556425 5.676224 6.790751 38 H 11.473013 9.843360 8.175103 7.340159 8.366438 39 H 13.633137 12.115707 10.247160 9.440238 10.354463 40 H 12.455269 11.502731 9.154374 8.424734 8.937767 41 H 10.015827 9.048037 6.724782 5.945219 6.499972 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769078 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538918 4.671889 4.971235 4.254830 2.987008 22 C 4.474723 5.641988 6.060801 5.459850 4.277189 23 C 6.408369 7.592686 8.189998 7.755539 6.643754 24 C 6.517568 7.594734 7.959699 7.358786 6.286147 25 C 7.820594 8.806849 9.050468 8.391021 7.397357 26 C 8.938072 9.958864 10.296430 9.707916 8.707714 27 C 10.162500 11.119417 11.365133 10.734051 9.790842 28 C 10.402682 11.258933 11.333015 10.608566 9.745582 29 C 9.466577 10.260254 10.219286 9.422576 8.599483 30 C 8.142520 8.994664 9.022571 8.242519 7.350124 31 C 11.761760 12.569337 12.581618 11.838773 11.028560 32 H 4.991596 5.228971 5.482443 5.380886 5.081687 33 H 4.291657 5.436354 6.344415 6.226956 5.233998 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142869 1.089472 2.174608 3.385414 36 H 3.942112 4.855713 4.843337 3.890897 2.681399 37 H 7.263550 8.452245 9.128739 8.766450 7.671527 38 H 8.980470 10.069326 10.546075 10.045967 9.003877 39 H 11.042423 12.022529 12.328972 11.741190 10.787896 40 H 9.885420 10.581956 10.399935 9.539189 8.805971 41 H 7.480645 8.266124 8.179947 7.324970 6.469238 42 H 4.063393 5.019995 5.105652 4.178573 2.922634 43 H 4.456360 5.692586 6.161007 5.488643 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025741 4.730216 3.019366 2.507698 1.400912 27 C 7.222873 5.986599 4.403819 3.776457 2.420808 28 C 7.415589 6.329920 5.216390 4.264839 2.794077 29 C 6.470043 5.545692 4.968256 3.756249 2.421081 30 C 5.104432 4.161589 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596849 7.812232 9.863202 10.017687 11.360722 33 H 4.654355 5.288860 6.638590 7.237683 8.683231 34 H 3.870428 4.582643 6.218848 6.559056 7.926911 35 H 6.000514 7.045100 9.117856 8.853722 9.880138 36 H 1.085194 2.090698 4.461842 3.871138 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941247 38 H 6.210311 4.846661 2.714177 2.746279 2.166531 39 H 8.159175 6.876606 5.058825 4.653252 3.404733 40 H 6.950269 6.187131 5.913881 4.624604 3.405423 41 H 4.471485 3.770238 4.065594 2.666619 2.148207 42 H 2.699242 3.903702 6.116551 5.923464 7.116789 43 H 2.778299 3.507887 5.245291 5.415553 6.729252 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715933 2.449944 1.429735 2.452040 3.716600 32 H 12.502039 13.750755 13.965155 12.959525 11.631010 33 H 9.539214 10.890018 11.444709 10.749480 9.379874 34 H 8.928909 10.209145 10.590516 9.768198 8.424141 35 H 11.120500 12.141354 12.055478 10.926482 9.786667 36 H 6.254568 7.324993 7.311834 6.218243 4.919965 37 H 2.887105 4.220478 5.268553 5.306236 4.316674 38 H 1.084695 2.129408 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409747 3.874469 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322982 9.471816 9.578284 8.555825 7.269476 43 H 7.741892 8.990967 9.345482 8.531641 7.206642 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863397 4.163150 0.000000 34 H 11.976620 5.207881 3.833234 0.000000 35 H 13.259145 6.136637 7.331232 4.263732 0.000000 36 H 8.628512 6.780579 5.431961 4.510084 5.818983 37 H 6.600409 10.705362 7.251566 6.964310 10.039988 38 H 4.577451 12.506187 9.271465 8.840984 11.399347 39 H 2.671262 14.638908 11.610154 11.020567 13.105603 40 H 2.674189 13.298607 11.376400 10.287834 11.048660 41 H 4.595639 10.878357 8.946779 7.876821 8.932106 42 H 10.900768 4.582655 3.831871 4.532569 6.144569 43 H 10.719464 5.131384 2.764343 4.509976 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611530 2.214945 0.000000 39 H 8.327158 4.663531 2.452277 0.000000 40 H 6.540517 6.331594 4.959713 4.304059 0.000000 41 H 4.107986 4.799469 4.300900 4.958593 2.480097 42 H 2.674047 7.092486 8.497834 10.406803 8.890747 43 H 3.320305 6.076494 7.705896 9.815232 9.060326 41 42 43 41 H 0.000000 42 H 6.525506 0.000000 43 H 6.688728 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169518 0.0584899 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4939295594 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000058 0.000034 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1768. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3273 3177. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1768. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1946 1830. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 6 cycles NFock= 6 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000807 0.000000093 0.000000295 2 9 -0.000001178 -0.000001365 0.000000573 3 9 -0.000001255 -0.000000025 -0.000000449 4 8 -0.000000022 -0.000000109 0.000000059 5 1 0.000000192 -0.000000309 0.000000305 6 7 -0.000000735 0.000000249 -0.000000550 7 7 -0.000001200 0.000000300 -0.000000724 8 7 -0.000000633 0.000000346 -0.000000562 9 7 0.000000393 0.000000106 -0.000000073 10 7 0.000001583 0.000000339 0.000000379 11 6 -0.000001201 0.000000349 -0.000000653 12 6 -0.000000493 0.000000390 -0.000000428 13 6 -0.000000506 0.000000391 -0.000000455 14 6 -0.000000360 0.000000221 -0.000000164 15 6 -0.000000733 -0.000000490 0.000000059 16 6 -0.000000750 -0.000000604 0.000000213 17 6 -0.000001196 -0.000001048 0.000000326 18 6 -0.000001646 -0.000001064 0.000000198 19 6 -0.000001594 -0.000000571 -0.000000036 20 6 -0.000001176 -0.000000370 -0.000000255 21 6 -0.000000172 0.000000013 -0.000000178 22 6 0.000000313 0.000000153 0.000000108 23 6 0.000001228 0.000000155 0.000000215 24 6 0.000000843 0.000000156 0.000000303 25 6 0.000001018 0.000000229 0.000000232 26 6 0.000001547 0.000000230 0.000000339 27 6 0.000001648 0.000000360 0.000000492 28 6 0.000001323 0.000000238 0.000000291 29 6 0.000000800 0.000000226 0.000000213 30 6 0.000000687 0.000000135 0.000000106 31 6 0.000001505 0.000000261 0.000000219 32 1 -0.000001564 0.000000213 -0.000000763 33 1 -0.000000043 0.000000420 -0.000000302 34 1 -0.000000484 -0.000000691 0.000000402 35 1 -0.000001917 -0.000001327 0.000000298 36 1 -0.000000474 0.000000095 -0.000000253 37 1 0.000001576 0.000000149 0.000000453 38 1 0.000001803 0.000000282 0.000000484 39 1 0.000002073 0.000000344 0.000000496 40 1 0.000000549 0.000000163 0.000000048 41 1 0.000000287 0.000000134 0.000000010 42 1 -0.000000721 0.000000521 -0.000000699 43 1 -0.000000125 0.000000711 -0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000724 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 0.000000025 Search for a local minimum. Step number 119 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 119 DE= -3.23D-11 DEPred=-9.53D-12 R= 3.39D+00 Trust test= 3.39D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00093 0.00310 0.00395 0.00479 0.00641 Eigenvalues --- 0.01156 0.01513 0.01584 0.01695 0.01806 Eigenvalues --- 0.01836 0.01862 0.01989 0.02062 0.02076 Eigenvalues --- 0.02105 0.02119 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02198 0.02212 0.02227 0.02368 Eigenvalues --- 0.02426 0.02488 0.02491 0.02507 0.02538 Eigenvalues --- 0.02671 0.03554 0.04375 0.04826 0.05045 Eigenvalues --- 0.05534 0.06308 0.06657 0.07105 0.07347 Eigenvalues --- 0.07768 0.08387 0.09387 0.12097 0.12755 Eigenvalues --- 0.15260 0.15754 0.15871 0.15957 0.15963 Eigenvalues --- 0.15994 0.16006 0.16013 0.16048 0.16151 Eigenvalues --- 0.16258 0.16464 0.18881 0.21120 0.22041 Eigenvalues --- 0.22667 0.22978 0.23043 0.23618 0.23726 Eigenvalues --- 0.23892 0.24327 0.24806 0.24851 0.24968 Eigenvalues --- 0.25066 0.25276 0.25785 0.25902 0.26385 Eigenvalues --- 0.27587 0.29128 0.32275 0.33804 0.34357 Eigenvalues --- 0.34383 0.34759 0.34980 0.35234 0.35336 Eigenvalues --- 0.35371 0.35405 0.35451 0.35584 0.35805 Eigenvalues --- 0.35848 0.36029 0.36244 0.36659 0.40193 Eigenvalues --- 0.40868 0.41025 0.41471 0.42066 0.42501 Eigenvalues --- 0.43416 0.44349 0.44868 0.45637 0.46020 Eigenvalues --- 0.46492 0.46666 0.46813 0.47592 0.49047 Eigenvalues --- 0.49611 0.51019 0.51768 0.52399 0.52676 Eigenvalues --- 0.53791 0.54367 0.55306 0.56186 0.57125 Eigenvalues --- 0.60223 0.67441 1.26996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-7.01114351D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.33659639D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18949 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53168 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 -0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95860 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 -0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 -0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 -0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94746 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D9 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D10 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D11 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10613 -0.00000 0.00000 -0.00000 -0.00000 -3.10613 D14 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D15 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13328 D16 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D17 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D18 3.10391 0.00000 0.00000 0.00000 0.00000 3.10391 D19 -0.03817 -0.00000 0.00000 -0.00000 -0.00000 -0.03817 D20 1.78261 -0.00000 0.00000 0.00000 0.00000 1.78261 D21 -0.33255 -0.00000 0.00000 0.00000 0.00000 -0.33255 D22 -2.41130 0.00000 0.00000 0.00000 0.00000 -2.41130 D23 -1.31030 -0.00000 0.00000 0.00000 0.00000 -1.31030 D24 2.85773 -0.00000 0.00000 0.00000 0.00000 2.85773 D25 0.77898 0.00000 0.00000 0.00000 0.00000 0.77898 D26 0.00948 -0.00000 0.00000 -0.00000 -0.00000 0.00948 D27 -3.08130 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0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09826 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12783 0.00000 0.00000 -0.00001 -0.00001 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 -3.08217 -0.00000 0.00000 -0.00004 -0.00004 -3.08221 D80 0.05960 -0.00000 0.00000 -0.00004 -0.00004 0.05956 D81 0.07060 -0.00000 0.00000 -0.00005 -0.00005 0.07055 D82 -3.07082 -0.00000 0.00000 -0.00005 -0.00005 -3.07086 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D85 0.00257 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00001 -0.00001 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D88 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D90 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 0.00000 0.00000 0.00000 0.00000 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.525493D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196449 5.350187 7.723161 2 9 0 -0.349436 7.412032 1.489270 3 9 0 2.971400 10.154754 4.811134 4 8 0 2.745316 5.923761 5.047994 5 1 0 1.798627 5.737166 4.995729 6 7 0 5.143336 6.097614 1.608028 7 7 0 4.904023 8.155721 2.515012 8 7 0 4.750549 7.200109 3.456646 9 7 0 1.891740 7.720057 8.748354 10 7 0 -0.117103 9.163172 15.934885 11 6 0 5.137807 7.444176 1.428357 12 6 0 4.891391 5.983098 2.897808 13 6 0 4.430257 7.545454 4.817261 14 6 0 2.935064 7.315246 5.140264 15 6 0 2.024676 8.095436 4.133446 16 6 0 1.202129 7.392414 3.247964 17 6 0 0.435215 8.101043 2.335396 18 6 0 0.406695 9.497946 2.326268 19 6 0 1.253119 10.175414 3.178921 20 6 0 2.059720 9.487339 4.041068 21 6 0 2.584428 7.837525 6.475201 22 6 0 2.216606 7.116234 7.597411 23 6 0 1.753638 5.498227 9.345098 24 6 0 1.639256 6.840776 9.727414 25 6 0 1.264653 7.316666 11.067937 26 6 0 1.062219 6.429262 12.132873 27 6 0 0.706606 6.900057 13.386413 28 6 0 0.548777 8.276651 13.592381 29 6 0 0.751102 9.173227 12.534593 30 6 0 1.106009 8.692033 11.285533 31 6 0 0.181529 8.766093 14.884556 32 1 0 5.317186 7.915510 0.471505 33 1 0 4.802890 5.067304 3.464002 34 1 0 1.185820 6.309768 3.205636 35 1 0 -0.324362 9.998852 1.692550 36 1 0 2.602152 8.914917 6.603878 37 1 0 1.589021 4.616059 9.948805 38 1 0 1.185052 5.360340 11.995466 39 1 0 0.551870 6.208743 14.207468 40 1 0 0.628618 10.238491 12.697447 41 1 0 1.264221 9.377136 10.460271 42 1 0 4.686268 8.593311 4.959628 43 1 0 5.020471 6.926674 5.497962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042310 0.000000 3 F 5.671359 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783325 4.440113 4.574336 0.966317 0.000000 6 N 6.829176 5.649100 5.606923 4.196915 4.774256 7 N 6.505905 5.404077 3.606015 4.007202 4.652618 8 N 5.305544 5.470405 3.705393 2.860492 3.636320 9 N 2.600030 7.603423 4.753431 4.200944 4.245317 10 N 9.344720 14.553222 11.587058 11.713736 11.622077 11 C 7.256786 5.487674 4.846002 4.597548 5.175920 12 C 5.563032 5.611782 4.974928 3.038497 3.745257 13 C 4.272394 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522384 3.618717 2.365658 2.464121 2.521125 16 C 5.018640 2.345366 3.633778 2.788992 2.479988 17 C 6.300568 1.344003 4.096247 4.175561 3.811060 18 C 7.038010 2.371358 3.630932 5.064755 4.817361 19 C 6.694984 3.613777 2.370029 4.878180 4.826636 20 C 5.540085 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800699 2.878961 2.392759 2.686601 22 C 1.770633 6.631852 4.191140 2.863748 2.974102 23 C 1.687803 8.354616 6.612338 4.430531 4.356159 24 C 2.559170 8.494012 6.076748 4.895023 4.861295 25 C 3.990340 9.714177 7.079217 6.353917 6.296956 26 C 4.679363 10.781693 8.433986 7.299579 7.208336 27 C 6.057570 11.954889 9.447632 8.639371 8.540984 28 C 6.762156 12.167155 9.300896 9.130576 9.050609 29 C 6.313046 11.238868 8.095982 8.401493 8.350945 30 C 5.004747 9.986165 6.894713 7.018372 6.983737 31 C 8.186202 13.474016 10.544457 10.555084 10.467965 32 H 8.300988 5.779268 5.417501 5.614787 6.131398 33 H 5.001399 5.995313 5.572367 2.734257 3.438096 34 H 4.727600 2.553019 4.533193 2.444446 1.976826 35 H 8.020775 2.594916 4.540035 6.106414 5.794829 36 H 3.758283 6.093419 2.210762 3.374654 3.651013 37 H 2.421034 9.118049 7.680090 5.202408 5.082694 38 H 4.390401 10.814077 8.819981 7.142775 7.036675 39 H 6.744479 12.806749 10.474550 9.422758 9.307680 40 H 7.148226 11.600375 8.227367 9.033905 8.997072 41 H 4.957534 9.324397 5.952469 6.588792 6.587578 42 H 4.934994 6.228734 2.323990 3.301758 4.061691 43 H 3.925803 6.718711 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936728 6.036994 0.000000 10 N 15.566910 14.363832 13.537138 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524445 12 C 1.319137 2.206125 1.346571 6.800281 14.323522 13 C 3.592200 2.428422 1.439835 4.682738 12.120110 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482752 3.303574 2.947890 4.632057 12.041647 16 C 4.460831 3.850179 3.559750 5.553125 12.877652 17 C 5.168093 4.472750 4.548735 6.587309 13.652080 18 C 5.874853 4.697144 5.042508 6.827110 13.622808 19 C 5.850637 4.224813 4.600173 6.120065 12.869217 20 C 5.188314 3.491721 3.579600 5.030909 12.095724 21 C 5.767553 4.600529 3.769623 2.379251 9.926794 22 C 6.743593 5.842391 4.855290 1.339705 8.896607 23 C 8.468268 7.977298 6.822884 2.304714 7.768963 24 C 8.874418 8.025368 7.009408 1.339942 6.856458 25 C 10.296608 9.332822 8.372384 2.436479 5.385724 26 C 11.293266 10.499685 9.459117 3.716077 4.829116 27 C 12.611854 11.721023 10.725847 4.856804 3.506407 28 C 13.018559 11.903399 11.024833 5.057465 2.591648 29 C 12.171316 10.893763 10.114242 4.212881 3.509397 30 C 10.802088 9.572595 8.763560 2.828319 4.830575 31 C 14.422430 13.254438 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437892 33 H 2.149903 3.232512 2.133460 6.590620 14.018038 34 H 4.273089 4.208271 3.682799 5.762722 13.110046 35 H 6.717329 5.604425 6.058029 7.738758 14.268337 36 H 6.273223 4.753296 4.178666 2.555611 9.722329 37 H 9.186769 8.875795 7.669466 3.341785 7.708453 38 H 11.140487 10.560489 9.434457 4.075711 5.628158 39 H 13.410436 12.627173 11.584122 5.820760 3.487140 40 H 12.669047 11.238283 10.564776 4.851116 3.491907 41 H 10.206125 8.824237 8.120634 2.463808 5.650243 42 H 4.203646 2.493001 2.050390 4.788152 11.993889 43 H 3.979198 3.228329 2.077160 4.580771 11.845926 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175312 3.769195 2.560645 1.565626 0.000000 16 C 4.336267 3.964775 3.592621 2.567064 1.398178 17 C 4.834104 4.965834 4.735894 3.838490 2.399875 18 C 5.235231 5.726546 5.119212 4.367540 2.801926 19 C 5.061121 5.558019 4.437912 3.854396 2.415104 20 C 4.524974 4.648131 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498230 1.475729 2.421499 22 C 6.833608 5.524921 3.579625 2.567754 3.604821 23 C 8.826897 7.186665 5.644177 4.730534 5.829260 24 C 9.026533 7.612852 5.691736 4.790217 5.745886 25 C 10.389374 9.037845 7.010302 6.158537 7.019351 26 C 11.499006 10.007400 8.130667 7.293086 8.227594 27 C 12.764275 11.329788 9.365494 8.552040 9.422508 28 C 13.027497 11.768287 9.623059 8.834984 9.575102 29 C 12.065707 10.962963 8.703047 7.930819 8.565215 30 C 10.722708 9.592778 7.362323 6.557844 7.235484 31 C 14.400745 13.176115 10.995093 10.229278 10.928557 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369255 4.163678 34 H 4.479264 3.732658 3.827614 2.795287 2.180165 35 H 6.035847 6.692011 6.195917 5.450901 3.885736 36 H 5.947995 5.250823 2.899896 2.193614 2.666095 37 H 9.653505 7.905125 6.556426 5.676223 6.790749 38 H 11.473031 9.843382 8.175127 7.340163 8.366426 39 H 13.633150 12.115724 10.247178 9.440241 10.354453 40 H 12.455255 11.502719 9.154356 8.424730 8.937773 41 H 10.015811 9.048022 6.724760 5.945215 6.499982 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538917 4.671888 4.971234 4.254829 2.987007 22 C 4.474721 5.641986 6.060798 5.459848 4.277188 23 C 6.408366 7.592681 8.189993 7.755536 6.643752 24 C 6.517565 7.594729 7.959693 7.358782 6.286145 25 C 7.820589 8.806843 9.050461 8.391015 7.397354 26 C 8.938056 9.958842 10.296409 9.707902 8.707707 27 C 10.162486 11.119398 11.365112 10.734036 9.790834 28 C 10.402678 11.258927 11.333007 10.608560 9.745578 29 C 9.466583 10.260262 10.219293 9.422579 8.599484 30 C 8.142528 8.994675 9.022580 8.242524 7.350126 31 C 11.761755 12.569330 12.581609 11.838766 11.028556 32 H 4.991598 5.228973 5.482443 5.380885 5.081684 33 H 4.291654 5.436351 6.344412 6.226953 5.233995 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385414 36 H 3.942111 4.855712 4.843335 3.890896 2.681398 37 H 7.263546 8.452241 9.128734 8.766447 7.671525 38 H 8.980446 10.069293 10.546043 10.045946 9.003867 39 H 11.042402 12.022499 12.328943 11.741170 10.787887 40 H 9.885434 10.581975 10.399952 9.539199 8.805975 41 H 7.480664 8.266151 8.179972 7.324986 6.469245 42 H 4.063394 5.019997 5.105654 4.178574 2.922635 43 H 4.456359 5.692586 6.161008 5.488643 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025743 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216392 4.264839 2.794077 29 C 6.470040 5.545691 4.968258 3.756249 2.421082 30 C 5.104429 4.161587 3.792771 2.477749 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863204 10.017688 11.360722 33 H 4.654355 5.288861 6.638594 7.237687 8.683236 34 H 3.870427 4.582641 6.218844 6.559052 7.926906 35 H 6.000512 7.045096 9.117850 8.853715 9.880130 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941249 38 H 6.210316 4.846664 2.714177 2.746280 2.166531 39 H 8.159177 6.876608 5.058826 4.653252 3.404733 40 H 6.950265 6.187129 5.913883 4.624603 3.405423 41 H 4.471480 3.770236 4.065596 2.666618 2.148207 42 H 2.699242 3.903702 6.116552 5.923465 7.116790 43 H 2.778300 3.507889 5.245295 5.415557 6.729256 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502047 13.750762 13.965154 12.959517 11.631002 33 H 9.539228 10.890031 11.444713 10.749475 9.379869 34 H 8.928893 10.209130 10.590511 9.768205 8.424149 35 H 11.120473 12.141329 12.055468 10.926490 9.786677 36 H 6.254571 7.324994 7.311833 6.218238 4.919961 37 H 2.887105 4.220480 5.268556 5.306241 4.316678 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322997 9.471828 9.578284 8.555812 7.269461 43 H 7.741913 8.990985 9.345486 8.531629 7.206628 31 32 33 34 35 31 C 0.000000 32 H 15.324311 0.000000 33 H 12.863401 4.163150 0.000000 34 H 11.976615 5.207885 3.833232 0.000000 35 H 13.259134 6.136638 7.331229 4.263732 0.000000 36 H 8.628510 6.780577 5.431961 4.510083 5.818981 37 H 6.600413 10.705364 7.251569 6.964306 10.039982 38 H 4.577451 12.506203 9.271489 8.840958 11.399307 39 H 2.671262 14.638919 11.610173 11.020545 13.105566 40 H 2.674189 13.298593 11.376390 10.287848 11.048681 41 H 4.595639 10.878342 8.946765 7.876841 8.932136 42 H 10.900767 4.582655 3.831870 4.532571 6.144571 43 H 10.719467 5.131384 2.764343 4.509976 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611537 2.214941 0.000000 39 H 8.327161 4.663532 2.452276 0.000000 40 H 6.540510 6.331599 4.959713 4.304058 0.000000 41 H 4.107976 4.799473 4.300900 4.958593 2.480097 42 H 2.674047 7.092486 8.497860 10.406822 8.890724 43 H 3.320306 6.076495 7.705933 9.815259 9.060303 41 42 43 41 H 0.000000 42 H 6.525477 0.000000 43 H 6.688699 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169517 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940932327 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000039 -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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1472. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2841 1374. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3326 227. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000865 0.000000074 0.000000200 2 9 -0.000001174 -0.000001326 0.000000621 3 9 -0.000001200 0.000000042 -0.000000455 4 8 0.000000060 -0.000000054 0.000000046 5 1 0.000000118 -0.000000331 0.000000285 6 7 -0.000000817 0.000000281 -0.000000505 7 7 -0.000001161 0.000000306 -0.000000663 8 7 -0.000000712 0.000000395 -0.000000529 9 7 0.000000389 0.000000154 0.000000029 10 7 0.000001589 0.000000328 0.000000349 11 6 -0.000001183 0.000000267 -0.000000662 12 6 -0.000000385 0.000000367 -0.000000463 13 6 -0.000000456 0.000000450 -0.000000555 14 6 -0.000000246 0.000000043 -0.000000151 15 6 -0.000000841 -0.000000315 -0.000000066 16 6 -0.000000790 -0.000000692 0.000000250 17 6 -0.000001182 -0.000001036 0.000000334 18 6 -0.000001588 -0.000000988 0.000000208 19 6 -0.000001619 -0.000000758 -0.000000101 20 6 -0.000001296 -0.000000361 -0.000000210 21 6 -0.000000185 0.000000093 -0.000000102 22 6 0.000000283 0.000000107 0.000000040 23 6 0.000001153 0.000000133 0.000000382 24 6 0.000000870 0.000000138 0.000000167 25 6 0.000001029 0.000000184 0.000000253 26 6 0.000001529 0.000000238 0.000000434 27 6 0.000001691 0.000000287 0.000000401 28 6 0.000001307 0.000000288 0.000000330 29 6 0.000000811 0.000000189 0.000000139 30 6 0.000000655 0.000000237 0.000000141 31 6 0.000001491 0.000000283 0.000000272 32 1 -0.000001569 0.000000218 -0.000000750 33 1 -0.000000037 0.000000393 -0.000000326 34 1 -0.000000456 -0.000000692 0.000000360 35 1 -0.000001891 -0.000001323 0.000000308 36 1 -0.000000453 0.000000090 -0.000000250 37 1 0.000001570 0.000000160 0.000000478 38 1 0.000001830 0.000000270 0.000000462 39 1 0.000002079 0.000000333 0.000000513 40 1 0.000000534 0.000000188 0.000000048 41 1 0.000000278 0.000000124 0.000000001 42 1 -0.000000746 0.000000521 -0.000000682 43 1 -0.000000142 0.000000693 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000724 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 0.000000016 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 23 120 DE= 3.37D-11 DEPred=-4.53D-12 R=-7.44D+00 Trust test=-7.44D+00 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00093 0.00313 0.00399 0.00476 0.00644 Eigenvalues --- 0.01158 0.01514 0.01586 0.01696 0.01805 Eigenvalues --- 0.01836 0.01859 0.01990 0.02062 0.02075 Eigenvalues --- 0.02101 0.02119 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02199 0.02212 0.02227 0.02373 Eigenvalues --- 0.02426 0.02488 0.02491 0.02507 0.02538 Eigenvalues --- 0.02673 0.03552 0.04390 0.04827 0.05033 Eigenvalues --- 0.05535 0.06317 0.06656 0.07137 0.07349 Eigenvalues --- 0.07759 0.08388 0.09378 0.12052 0.12758 Eigenvalues --- 0.15288 0.15752 0.15860 0.15956 0.15963 Eigenvalues --- 0.15995 0.16006 0.16012 0.16048 0.16152 Eigenvalues --- 0.16245 0.16473 0.18903 0.21079 0.22041 Eigenvalues --- 0.22668 0.22971 0.23044 0.23618 0.23732 Eigenvalues --- 0.23882 0.24322 0.24804 0.24843 0.24965 Eigenvalues --- 0.25063 0.25273 0.25771 0.25899 0.26389 Eigenvalues --- 0.27566 0.29130 0.32276 0.33815 0.34317 Eigenvalues --- 0.34372 0.34758 0.34980 0.35232 0.35336 Eigenvalues --- 0.35371 0.35405 0.35452 0.35584 0.35792 Eigenvalues --- 0.35846 0.36021 0.36250 0.36667 0.40156 Eigenvalues --- 0.40813 0.41024 0.41483 0.42054 0.42501 Eigenvalues --- 0.43409 0.44352 0.44878 0.45637 0.46018 Eigenvalues --- 0.46499 0.46668 0.46823 0.47618 0.49015 Eigenvalues --- 0.49631 0.51044 0.51736 0.52398 0.52607 Eigenvalues --- 0.53762 0.54371 0.55248 0.56186 0.57090 Eigenvalues --- 0.60184 0.67455 1.26993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.86403637D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.25038546D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18949 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95860 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 -0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 -0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 -0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00000 -0.00000 3.13408 D5 -2.86982 0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 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0.00000 0.00000 0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 -0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 -0.00000 -0.00000 -3.07159 D38 1.16781 -0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04701 D40 -3.12787 0.00000 0.00000 0.00000 0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08430 -0.00000 0.00000 0.00000 0.00000 -1.08430 D43 -2.17980 0.00000 0.00000 0.00000 0.00000 -2.17980 D44 1.02253 0.00000 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-3.13955 D63 -3.10828 -0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09826 -0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 -0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 -0.00000 0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 0.00000 0.00000 0.00000 0.00000 0.08472 D72 -3.11445 0.00000 0.00000 -0.00000 -0.00000 -3.11445 D73 -3.06971 0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01430 0.00000 0.00000 -0.00000 -0.00000 0.01430 D75 0.00585 -0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 0.00000 0.00000 -3.12784 D78 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D79 -3.08221 0.00000 0.00000 0.00003 0.00003 -3.08218 D80 0.05956 0.00000 0.00000 0.00003 0.00003 0.05959 D81 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-0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.083292D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196439 5.350187 7.723159 2 9 0 -0.349435 7.412047 1.489268 3 9 0 2.971409 10.154755 4.811136 4 8 0 2.745309 5.923762 5.047992 5 1 0 1.798620 5.737170 4.995727 6 7 0 5.143333 6.097604 1.608030 7 7 0 4.904027 8.155713 2.515012 8 7 0 4.750549 7.200102 3.456647 9 7 0 1.891740 7.720058 8.748353 10 7 0 -0.117102 9.163168 15.934887 11 6 0 5.137809 7.444166 1.428358 12 6 0 4.891388 5.983089 2.897810 13 6 0 4.430257 7.545448 4.817262 14 6 0 2.935062 7.315246 5.140264 15 6 0 2.024678 8.095441 4.133445 16 6 0 1.202128 7.392423 3.247963 17 6 0 0.435218 8.101055 2.335395 18 6 0 0.406703 9.497958 2.326268 19 6 0 1.253130 10.175422 3.178922 20 6 0 2.059727 9.487344 4.041068 21 6 0 2.584428 7.837525 6.475201 22 6 0 2.216602 7.116234 7.597410 23 6 0 1.753630 5.498228 9.345096 24 6 0 1.639253 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062252 6.429264 12.132881 27 6 0 0.706639 6.900058 13.386422 28 6 0 0.548778 8.276650 13.592382 29 6 0 0.751070 9.173224 12.534586 30 6 0 1.105976 8.692031 11.285525 31 6 0 0.181530 8.766091 14.884557 32 1 0 5.317190 7.915498 0.471506 33 1 0 4.802883 5.067296 3.464004 34 1 0 1.185815 6.309777 3.205633 35 1 0 -0.324350 9.998867 1.692549 36 1 0 2.602156 8.914917 6.603879 37 1 0 1.589008 4.616060 9.948803 38 1 0 1.185114 5.360344 11.995480 39 1 0 0.551930 6.208746 14.207482 40 1 0 0.628560 10.238486 12.697434 41 1 0 1.264162 9.377132 10.460257 42 1 0 4.686271 8.593305 4.959629 43 1 0 5.020468 6.926666 5.497963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042311 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783326 4.440113 4.574337 0.966317 0.000000 6 N 6.829173 5.649103 5.606925 4.196913 4.774254 7 N 6.505904 5.404077 3.606018 4.007200 4.652617 8 N 5.305542 5.470406 3.705395 2.860491 3.636319 9 N 2.600030 7.603424 4.753432 4.200944 4.245318 10 N 9.344719 14.553223 11.587061 11.713736 11.622077 11 C 7.256784 5.487676 4.846005 4.597547 5.175919 12 C 5.563030 5.611785 4.974930 3.038496 3.745256 13 C 4.272394 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522384 3.618717 2.365658 2.464122 2.521125 16 C 5.018641 2.345366 3.633778 2.788992 2.479988 17 C 6.300569 1.344003 4.096247 4.175561 3.811060 18 C 7.038010 2.371358 3.630932 5.064755 4.817361 19 C 6.694985 3.613777 2.370029 4.878180 4.826636 20 C 5.540085 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800699 2.878962 2.392759 2.686601 22 C 1.770634 6.631852 4.191141 2.863748 2.974102 23 C 1.687803 8.354617 6.612339 4.430531 4.356160 24 C 2.559170 8.494013 6.076748 4.895023 4.861296 25 C 3.990339 9.714179 7.079218 6.353917 6.296957 26 C 4.679363 10.781708 8.433985 7.299579 7.208342 27 C 6.057570 11.954902 9.447632 8.639371 8.540989 28 C 6.762156 12.167156 9.300897 9.130576 9.050610 29 C 6.313045 11.238857 8.095986 8.401493 8.350942 30 C 5.004747 9.986152 6.894717 7.018372 6.983733 31 C 8.186201 13.474017 10.544459 10.555084 10.467966 32 H 8.300986 5.779269 5.417504 5.614785 6.131397 33 H 5.001397 5.995317 5.572369 2.734257 3.438096 34 H 4.727601 2.553019 4.533193 2.444446 1.976826 35 H 8.020777 2.594916 4.540035 6.106414 5.794829 36 H 3.758284 6.093419 2.210763 3.374654 3.651013 37 H 2.421034 9.118050 7.680090 5.202409 5.082695 38 H 4.390400 10.814103 8.819978 7.142775 7.036685 39 H 6.744478 12.806771 10.474549 9.422759 9.307688 40 H 7.148226 11.600354 8.227372 9.033905 8.997065 41 H 4.957533 9.324371 5.952475 6.588791 6.587568 42 H 4.934995 6.228733 2.323990 3.301758 4.061691 43 H 3.925802 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936729 6.036994 0.000000 10 N 15.566910 14.363834 13.537138 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800280 14.323521 13 C 3.592200 2.428422 1.439835 4.682738 12.120110 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482754 3.303575 2.947891 4.632058 12.041648 16 C 4.460833 3.850179 3.559750 5.553125 12.877653 17 C 5.168096 4.472751 4.548736 6.587309 13.652081 18 C 5.874856 4.697144 5.042509 6.827111 13.622810 19 C 5.850640 4.224814 4.600175 6.120066 12.869220 20 C 5.188317 3.491723 3.579601 5.030909 12.095726 21 C 5.767553 4.600530 3.769623 2.379251 9.926795 22 C 6.743592 5.842391 4.855290 1.339705 8.896608 23 C 8.468266 7.977297 6.822883 2.304714 7.768962 24 C 8.874416 8.025368 7.009406 1.339942 6.856458 25 C 10.296607 9.332822 8.372383 2.436479 5.385724 26 C 11.293259 10.499679 9.459110 3.716077 4.829116 27 C 12.611847 11.721018 10.725840 4.856804 3.506407 28 C 13.018558 11.903400 11.024833 5.057465 2.591648 29 C 12.171320 10.893771 10.114248 4.212882 3.509397 30 C 10.802093 9.572603 8.763566 2.828321 4.830575 31 C 14.422430 13.254440 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437894 33 H 2.149903 3.232512 2.133461 6.590618 14.018036 34 H 4.273090 4.208270 3.682799 5.762722 13.110047 35 H 6.717333 5.604426 6.058030 7.738759 14.268340 36 H 6.273224 4.753297 4.178666 2.555611 9.722330 37 H 9.186767 8.875795 7.669465 3.341785 7.708450 38 H 11.140474 10.560477 9.434442 4.075709 5.628158 39 H 13.410426 12.627164 11.584111 5.820760 3.487140 40 H 12.669055 11.238295 10.564787 4.851118 3.491907 41 H 10.206135 8.824250 8.120647 2.463810 5.650243 42 H 4.203646 2.493001 2.050390 4.788152 11.993891 43 H 3.979198 3.228329 2.077160 4.580769 11.845925 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769197 2.560646 1.565626 0.000000 16 C 4.336268 3.964778 3.592621 2.567064 1.398178 17 C 4.834105 4.965837 4.735894 3.838490 2.399875 18 C 5.235233 5.726549 5.119212 4.367540 2.801926 19 C 5.061123 5.558022 4.437912 3.854396 2.415104 20 C 4.524977 4.648133 3.161146 2.586977 1.395405 21 C 5.669666 4.643137 2.498230 1.475729 2.421499 22 C 6.833608 5.524920 3.579625 2.567754 3.604821 23 C 8.826896 7.186662 5.644177 4.730535 5.829261 24 C 9.026532 7.612850 5.691735 4.790217 5.745886 25 C 10.389373 9.037843 7.010302 6.158537 7.019352 26 C 11.499000 10.007392 8.130658 7.293084 8.227598 27 C 12.764271 11.329781 9.365487 8.552039 9.422512 28 C 13.027498 11.768285 9.623059 8.834984 9.575103 29 C 12.065713 10.962967 8.703055 7.930820 8.565212 30 C 10.722714 9.592783 7.362332 6.557845 7.235481 31 C 14.400746 13.176113 10.995093 10.229279 10.928558 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369255 4.163681 34 H 4.479263 3.732659 3.827614 2.795287 2.180165 35 H 6.035849 6.692014 6.195917 5.450901 3.885735 36 H 5.947996 5.250823 2.899896 2.193614 2.666095 37 H 9.653504 7.905124 6.556426 5.676224 6.790750 38 H 11.473019 9.843367 8.175112 7.340160 8.366433 39 H 13.633142 12.115713 10.247167 9.440239 10.354459 40 H 12.455265 11.502727 9.154369 8.424732 8.937768 41 H 10.015822 9.048033 6.724776 5.945217 6.499974 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538917 4.671888 4.971234 4.254830 2.987008 22 C 4.474721 5.641986 6.060799 5.459849 4.277188 23 C 6.408367 7.592683 8.189994 7.755537 6.643753 24 C 6.517566 7.594730 7.959695 7.358783 6.286146 25 C 7.820591 8.806844 9.050463 8.391018 7.397355 26 C 8.938065 9.958855 10.296421 9.707910 8.707711 27 C 10.162494 11.119409 11.365124 10.734045 9.790839 28 C 10.402679 11.258929 11.333009 10.608562 9.745580 29 C 9.466577 10.260254 10.219286 9.422575 8.599482 30 C 8.142520 8.994665 9.022571 8.242519 7.350124 31 C 11.761756 12.569332 12.581612 11.838768 11.028557 32 H 4.991599 5.228973 5.482445 5.380887 5.081687 33 H 4.291657 5.436354 6.344416 6.226956 5.233998 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843336 3.890896 2.681398 37 H 7.263547 8.452242 9.128735 8.766448 7.671526 38 H 8.980461 10.069314 10.546062 10.045959 9.003873 39 H 11.042414 12.022517 12.328960 11.741182 10.787893 40 H 9.885422 10.581959 10.399937 9.539190 8.805971 41 H 7.480649 8.266130 8.179952 7.324973 6.469239 42 H 4.063394 5.019996 5.105653 4.178573 2.922635 43 H 4.456360 5.692586 6.161007 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730216 3.019367 2.507698 1.400912 27 C 7.222874 5.986599 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421082 30 C 5.104432 4.161588 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596849 7.812233 9.863203 10.017687 11.360722 33 H 4.654355 5.288860 6.638591 7.237684 8.683233 34 H 3.870427 4.582641 6.218845 6.559053 7.926907 35 H 6.000512 7.045097 9.117852 8.853717 9.880133 36 H 1.085194 2.090698 4.461842 3.871138 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210313 4.846662 2.714177 2.746279 2.166531 39 H 8.159175 6.876607 5.058825 4.653252 3.404733 40 H 6.950268 6.187130 5.913882 4.624603 3.405423 41 H 4.471483 3.770238 4.065595 2.666618 2.148207 42 H 2.699242 3.903703 6.116552 5.923465 7.116791 43 H 2.778299 3.507888 5.245293 5.415555 6.729254 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502042 13.750758 13.965155 12.959523 11.631008 33 H 9.539219 10.890023 11.444710 10.749479 9.379873 34 H 8.928902 10.209138 10.590512 9.768198 8.424142 35 H 11.120488 12.141343 12.055472 10.926480 9.786666 36 H 6.254569 7.324993 7.311834 6.218242 4.919964 37 H 2.887105 4.220479 5.268554 5.306238 4.316675 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322988 9.471821 9.578285 8.555822 7.269472 43 H 7.741900 8.990973 9.345484 8.531638 7.206638 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863398 4.163150 0.000000 34 H 11.976616 5.207884 3.833235 0.000000 35 H 13.259137 6.136640 7.331232 4.263732 0.000000 36 H 8.628512 6.780579 5.431961 4.510083 5.818981 37 H 6.600410 10.705363 7.251567 6.964307 10.039984 38 H 4.577451 12.506192 9.271473 8.840974 11.399331 39 H 2.671262 14.638912 11.610160 11.020558 13.105588 40 H 2.674189 13.298603 11.376397 10.287836 11.048663 41 H 4.595639 10.878353 8.946775 7.876825 8.932112 42 H 10.900768 4.582655 3.831870 4.532570 6.144570 43 H 10.719466 5.131384 2.764343 4.509976 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611532 2.214944 0.000000 39 H 8.327159 4.663532 2.452277 0.000000 40 H 6.540515 6.331596 4.959713 4.304058 0.000000 41 H 4.107983 4.799470 4.300900 4.958593 2.480097 42 H 2.674048 7.092487 8.497843 10.406810 8.890741 43 H 3.320305 6.076495 7.705909 9.815241 9.060319 41 42 43 41 H 0.000000 42 H 6.525498 0.000000 43 H 6.688720 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169517 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4939849719 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1913 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2162 1831. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000831 0.000000079 0.000000277 2 9 -0.000001171 -0.000001345 0.000000600 3 9 -0.000001197 0.000000031 -0.000000428 4 8 0.000000085 -0.000000033 0.000000060 5 1 0.000000097 -0.000000316 0.000000297 6 7 -0.000000733 0.000000305 -0.000000538 7 7 -0.000001184 0.000000323 -0.000000708 8 7 -0.000000647 0.000000388 -0.000000554 9 7 0.000000353 0.000000090 0.000000118 10 7 0.000001601 0.000000322 0.000000326 11 6 -0.000001218 0.000000279 -0.000000663 12 6 -0.000000482 0.000000358 -0.000000426 13 6 -0.000000480 0.000000410 -0.000000502 14 6 -0.000000341 0.000000038 -0.000000227 15 6 -0.000000728 -0.000000457 0.000000035 16 6 -0.000000802 -0.000000686 0.000000193 17 6 -0.000001195 -0.000000962 0.000000335 18 6 -0.000001604 -0.000001045 0.000000203 19 6 -0.000001671 -0.000000712 -0.000000120 20 6 -0.000001232 -0.000000305 -0.000000221 21 6 -0.000000153 0.000000059 -0.000000170 22 6 0.000000285 0.000000069 0.000000118 23 6 0.000001190 0.000000201 0.000000312 24 6 0.000000863 0.000000151 0.000000200 25 6 0.000001030 0.000000190 0.000000217 26 6 0.000001550 0.000000274 0.000000282 27 6 0.000001683 0.000000161 0.000000385 28 6 0.000001345 0.000000222 0.000000220 29 6 0.000000847 0.000000302 0.000000052 30 6 0.000000704 0.000000086 0.000000065 31 6 0.000001403 0.000000387 0.000000552 32 1 -0.000001565 0.000000215 -0.000000755 33 1 -0.000000041 0.000000395 -0.000000313 34 1 -0.000000470 -0.000000706 0.000000378 35 1 -0.000001896 -0.000001327 0.000000314 36 1 -0.000000472 0.000000147 -0.000000241 37 1 0.000001584 0.000000200 0.000000427 38 1 0.000001796 0.000000297 0.000000484 39 1 0.000002052 0.000000330 0.000000549 40 1 0.000000544 0.000000217 0.000000082 41 1 0.000000292 0.000000133 0.000000028 42 1 -0.000000736 0.000000552 -0.000000684 43 1 -0.000000116 0.000000684 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000032 Search for a local minimum. Step number 121 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 121 DE= -2.64D-11 DEPred=-2.08D-12 R= 1.27D+01 Trust test= 1.27D+01 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00097 0.00318 0.00395 0.00473 0.00643 Eigenvalues --- 0.01162 0.01519 0.01586 0.01695 0.01806 Eigenvalues --- 0.01825 0.01847 0.01988 0.02062 0.02075 Eigenvalues --- 0.02100 0.02121 0.02139 0.02148 0.02182 Eigenvalues --- 0.02192 0.02202 0.02212 0.02227 0.02393 Eigenvalues --- 0.02432 0.02488 0.02495 0.02506 0.02543 Eigenvalues --- 0.02670 0.03554 0.04389 0.04831 0.05040 Eigenvalues --- 0.05535 0.06313 0.06654 0.07117 0.07348 Eigenvalues --- 0.07766 0.08387 0.09360 0.12071 0.12750 Eigenvalues --- 0.15252 0.15750 0.15853 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16015 0.16049 0.16148 Eigenvalues --- 0.16247 0.16464 0.18891 0.21081 0.22041 Eigenvalues --- 0.22669 0.22976 0.23041 0.23609 0.23712 Eigenvalues --- 0.23885 0.24313 0.24801 0.24825 0.24954 Eigenvalues --- 0.25058 0.25272 0.25776 0.25899 0.26382 Eigenvalues --- 0.27515 0.29118 0.32229 0.33793 0.34263 Eigenvalues --- 0.34372 0.34758 0.34980 0.35230 0.35335 Eigenvalues --- 0.35370 0.35403 0.35449 0.35585 0.35812 Eigenvalues --- 0.35836 0.36019 0.36249 0.36662 0.40175 Eigenvalues --- 0.40848 0.41110 0.41462 0.42141 0.42501 Eigenvalues --- 0.43421 0.44449 0.44829 0.45632 0.45886 Eigenvalues --- 0.46488 0.46665 0.46808 0.47629 0.49011 Eigenvalues --- 0.49614 0.51123 0.51694 0.52360 0.52481 Eigenvalues --- 0.53715 0.54357 0.55288 0.56165 0.57066 Eigenvalues --- 0.60178 0.67388 1.26999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.49465069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.71987577D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18949 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 -0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 -0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 -0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 -0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 -0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94746 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 -0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A61 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00001 0.00001 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D9 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D10 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D11 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10613 -0.00000 0.00000 -0.00000 -0.00000 -3.10613 D14 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D15 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13328 D16 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D17 -3.13540 0.00000 0.00000 -0.00000 -0.00000 -3.13540 D18 3.10391 0.00000 0.00000 0.00000 0.00000 3.10391 D19 -0.03817 -0.00000 0.00000 -0.00000 -0.00000 -0.03817 D20 1.78261 -0.00000 0.00000 0.00000 0.00000 1.78261 D21 -0.33255 -0.00000 0.00000 0.00001 0.00001 -0.33254 D22 -2.41130 -0.00000 0.00000 0.00001 0.00001 -2.41129 D23 -1.31030 -0.00000 0.00000 0.00000 0.00000 -1.31029 D24 2.85773 0.00000 0.00000 0.00001 0.00001 2.85774 D25 0.77898 0.00000 0.00000 0.00001 0.00001 0.77899 D26 0.00948 -0.00000 0.00000 -0.00000 -0.00000 0.00948 D27 -3.08130 -0.00000 0.00000 -0.00000 -0.00000 -3.08130 D28 -0.00991 0.00000 0.00000 0.00000 0.00000 -0.00991 D29 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D30 1.14578 0.00000 0.00000 0.00000 0.00000 1.14578 D31 -0.96697 0.00000 0.00000 0.00000 0.00000 -0.96697 D32 -3.01076 0.00000 0.00000 0.00000 0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 0.00000 0.00000 -3.04746 D34 1.12297 0.00000 0.00000 0.00000 0.00000 1.12297 D35 -0.92082 -0.00000 0.00000 0.00000 0.00000 -0.92082 D36 -0.95883 -0.00000 0.00000 0.00000 0.00000 -0.95883 D37 -3.07159 0.00000 0.00000 0.00000 0.00000 -3.07158 D38 1.16781 -0.00000 0.00000 0.00000 0.00000 1.16781 D39 -0.04701 -0.00000 0.00000 0.00000 0.00000 -0.04701 D40 -3.12787 -0.00000 0.00000 0.00000 0.00000 -3.12787 D41 1.99656 0.00000 0.00000 0.00000 0.00000 1.99656 D42 -1.08430 0.00000 0.00000 0.00000 0.00000 -1.08429 D43 -2.17980 -0.00000 0.00000 0.00000 0.00000 -2.17980 D44 1.02253 -0.00000 0.00000 0.00000 0.00000 1.02253 D45 0.09483 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0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09826 0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 -0.00001 -0.00001 -3.12785 D78 0.00314 -0.00000 0.00000 -0.00001 -0.00001 0.00313 D79 -3.08218 -0.00000 0.00000 -0.00008 -0.00008 -3.08226 D80 0.05959 -0.00000 0.00000 -0.00008 -0.00008 0.05951 D81 0.07058 -0.00000 0.00000 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0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.457749D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196463 5.350186 7.723165 2 9 0 -0.349439 7.412006 1.489276 3 9 0 2.971384 10.154755 4.811131 4 8 0 2.745328 5.923760 5.047998 5 1 0 1.798641 5.737159 4.995733 6 7 0 5.143338 6.097630 1.608024 7 7 0 4.904021 8.155735 2.515010 8 7 0 4.750550 7.200122 3.456644 9 7 0 1.891742 7.720057 8.748354 10 7 0 -0.117105 9.163176 15.934884 11 6 0 5.137805 7.444192 1.428354 12 6 0 4.891395 5.983111 2.897804 13 6 0 4.430258 7.545465 4.817260 14 6 0 2.935067 7.315247 5.140265 15 6 0 2.024673 8.095430 4.133446 16 6 0 1.202128 7.392401 3.247968 17 6 0 0.435209 8.101024 2.335399 18 6 0 0.406681 9.497926 2.326268 19 6 0 1.253102 10.175401 3.178918 20 6 0 2.059708 9.487333 4.041066 21 6 0 2.584430 7.837525 6.475202 22 6 0 2.216611 7.116233 7.597413 23 6 0 1.753650 5.498226 9.345101 24 6 0 1.639260 6.840775 9.727415 25 6 0 1.264654 7.316665 11.067937 26 6 0 1.062167 6.429259 12.132861 27 6 0 0.706552 6.900055 13.386401 28 6 0 0.548777 8.276654 13.592380 29 6 0 0.751155 9.173233 12.534605 30 6 0 1.106061 8.692037 11.285545 31 6 0 0.181528 8.766096 14.884555 32 1 0 5.317183 7.915527 0.471503 33 1 0 4.802897 5.067316 3.463997 34 1 0 1.185826 6.309755 3.205641 35 1 0 -0.324378 9.998826 1.692548 36 1 0 2.602148 8.914918 6.603878 37 1 0 1.589041 4.616058 9.948810 38 1 0 1.184954 5.360333 11.995444 39 1 0 0.551775 6.208738 14.207445 40 1 0 0.628711 10.238499 12.697469 41 1 0 1.264314 9.377142 10.460293 42 1 0 4.686262 8.593324 4.959626 43 1 0 5.020478 6.926689 5.497959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042307 0.000000 3 F 5.671360 5.439234 0.000000 4 O 2.790476 4.945398 4.243645 0.000000 5 H 2.783324 4.440112 4.574337 0.966317 0.000000 6 N 6.829179 5.649096 5.606919 4.196916 4.774255 7 N 6.505908 5.404082 3.606013 4.007205 4.652621 8 N 5.305546 5.470404 3.705391 2.860493 3.636320 9 N 2.600030 7.603421 4.753432 4.200944 4.245317 10 N 9.344721 14.553218 11.587056 11.713736 11.622078 11 C 7.256789 5.487677 4.845999 4.597551 5.175922 12 C 5.563035 5.611776 4.974925 3.038496 3.745254 13 C 4.272397 5.825701 2.989440 2.349927 3.198004 14 C 3.328418 4.911931 2.858751 1.407391 1.950055 15 C 4.522384 3.618717 2.365658 2.464122 2.521125 16 C 5.018638 2.345366 3.633778 2.788992 2.479987 17 C 6.300566 1.344003 4.096247 4.175561 3.811059 18 C 7.038008 2.371358 3.630932 5.064755 4.817361 19 C 6.694984 3.613777 2.370029 4.878181 4.826637 20 C 5.540085 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800699 2.878962 2.392759 2.686602 22 C 1.770633 6.631850 4.191141 2.863748 2.974102 23 C 1.687803 8.354611 6.612339 4.430531 4.356159 24 C 2.559170 8.494007 6.076749 4.895023 4.861295 25 C 3.990340 9.714172 7.079217 6.353916 6.296956 26 C 4.679364 10.781666 8.433989 7.299578 7.208328 27 C 6.057571 11.954864 9.447634 8.639370 8.540977 28 C 6.762158 12.167150 9.300894 9.130576 9.050610 29 C 6.313047 11.238884 8.095978 8.401493 8.350953 30 C 5.004748 9.986183 6.894709 7.018372 6.983746 31 C 8.186203 13.474011 10.544456 10.555084 10.467966 32 H 8.300991 5.779273 5.417498 5.614791 6.131401 33 H 5.001402 5.995303 5.572364 2.734254 3.438089 34 H 4.727598 2.553019 4.533193 2.444446 1.976825 35 H 8.020775 2.594916 4.540035 6.106415 5.794829 36 H 3.758284 6.093420 2.210763 3.374654 3.651014 37 H 2.421033 9.118045 7.680090 5.202407 5.082693 38 H 4.390402 10.814032 8.819988 7.142775 7.036659 39 H 6.744479 12.806711 10.474554 9.422757 9.307669 40 H 7.148227 11.600406 8.227360 9.033905 8.997085 41 H 4.957534 9.324436 5.952462 6.588792 6.587594 42 H 4.934996 6.228734 2.323989 3.301758 4.061691 43 H 3.925807 6.718711 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036996 0.000000 10 N 15.566911 14.363831 13.537138 7.600280 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524445 12 C 1.319137 2.206125 1.346571 6.800282 14.323524 13 C 3.592200 2.428422 1.439835 4.682740 12.120110 14 C 4.340020 3.387501 2.478672 3.777659 11.369010 15 C 4.482749 3.303576 2.947888 4.632057 12.041645 16 C 4.460827 3.850183 3.559749 5.553123 12.877650 17 C 5.168088 4.472754 4.548734 6.587307 13.652076 18 C 5.874845 4.697144 5.042504 6.827109 13.622806 19 C 5.850629 4.224811 4.600169 6.120065 12.869216 20 C 5.188309 3.491720 3.579597 5.030909 12.095723 21 C 5.767553 4.600530 3.769622 2.379251 9.926793 22 C 6.743594 5.842392 4.855291 1.339705 8.896607 23 C 8.468272 7.977301 6.822887 2.304714 7.768965 24 C 8.874420 8.025370 7.009410 1.339942 6.856459 25 C 10.296611 9.332823 8.372386 2.436479 5.385724 26 C 11.293278 10.499696 9.459130 3.716078 4.829116 27 C 12.611863 11.721032 10.725858 4.856805 3.506407 28 C 13.018561 11.903398 11.024834 5.057464 2.591649 29 C 12.171309 10.893754 10.114233 4.212879 3.509398 30 C 10.802081 9.572586 8.763550 2.828317 4.830575 31 C 14.422432 13.254437 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437891 33 H 2.149903 3.232512 2.133461 6.590621 14.018042 34 H 4.273088 4.208276 3.682800 5.762720 13.110044 35 H 6.717320 5.604425 6.058025 7.738758 14.268336 36 H 6.273222 4.753295 4.178665 2.555611 9.722327 37 H 9.186772 8.875797 7.669468 3.341785 7.708456 38 H 11.140507 10.560509 9.434480 4.075713 5.628157 39 H 13.410451 12.627188 11.584139 5.820761 3.487140 40 H 12.669034 11.238266 10.564759 4.851114 3.491908 41 H 10.206110 8.824218 8.120613 2.463804 5.650243 42 H 4.203646 2.492999 2.050390 4.788152 11.993888 43 H 3.979199 3.228328 2.077160 4.580773 11.845928 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517520 0.000000 14 C 4.318213 3.260435 1.546910 0.000000 15 C 4.175312 3.769191 2.560645 1.565627 0.000000 16 C 4.336269 3.964770 3.592621 2.567064 1.398178 17 C 4.834104 4.965827 4.735894 3.838490 2.399874 18 C 5.235228 5.726538 5.119211 4.367540 2.801926 19 C 5.061116 5.558012 4.437910 3.854396 2.415104 20 C 4.524972 4.648125 3.161145 2.586977 1.395405 21 C 5.669665 4.643136 2.498230 1.475729 2.421500 22 C 6.833609 5.524921 3.579626 2.567754 3.604821 23 C 8.826900 7.186668 5.644180 4.730534 5.829260 24 C 9.026535 7.612855 5.691738 4.790217 5.745884 25 C 10.389375 9.037848 7.010305 6.158537 7.019350 26 C 11.499016 10.007413 8.130681 7.293088 8.227587 27 C 12.764284 11.329799 9.365507 8.552041 9.422501 28 C 13.027498 11.768289 9.623060 8.834983 9.575100 29 C 12.065699 10.962955 8.703037 7.930816 8.565219 30 C 10.722700 9.592770 7.362312 6.557841 7.235489 31 C 14.400745 13.176117 10.995094 10.229278 10.928555 32 H 1.081618 3.130889 4.450750 5.275618 4.927760 33 H 3.147307 1.080318 2.848052 3.369251 4.163672 34 H 4.479267 3.732653 3.827615 2.795287 2.180165 35 H 6.035843 6.692002 6.195915 5.450902 3.885735 36 H 5.947994 5.250821 2.899895 2.193614 2.666097 37 H 9.653508 7.905128 6.556428 5.676223 6.790748 38 H 11.473051 9.843405 8.175154 7.340168 8.366415 39 H 13.633164 12.115741 10.247197 9.440243 10.354443 40 H 12.455240 11.502705 9.154337 8.424726 8.937781 41 H 10.015795 9.048005 6.724736 5.945210 6.499994 42 H 3.740892 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769081 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538917 4.671889 4.971235 4.254831 2.987008 22 C 4.474720 5.641985 6.060799 5.459849 4.277188 23 C 6.408362 7.592678 8.189991 7.755535 6.643752 24 C 6.517562 7.594726 7.959691 7.358781 6.286145 25 C 7.820586 8.806839 9.050459 8.391015 7.397353 26 C 8.938040 9.958822 10.296390 9.707890 8.707701 27 C 10.162471 11.119379 11.365096 10.734026 9.790829 28 C 10.402675 11.258924 11.333005 10.608559 9.745577 29 C 9.466592 10.260275 10.219307 9.422588 8.599487 30 C 8.142539 8.994690 9.022596 8.242536 7.350131 31 C 11.761753 12.569327 12.581608 11.838765 11.028554 32 H 4.991602 5.228975 5.482441 5.380880 5.081682 33 H 4.291645 5.436341 6.344402 6.226945 5.233989 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142868 1.089472 2.174608 3.385413 36 H 3.942112 4.855714 4.843338 3.890899 2.681400 37 H 7.263544 8.452238 9.128733 8.766447 7.671525 38 H 8.980420 10.069259 10.546012 10.045928 9.003859 39 H 11.042380 12.022470 12.328916 11.741153 10.787878 40 H 9.885451 10.582000 10.399978 9.539216 8.805982 41 H 7.480688 8.266183 8.180006 7.325010 6.469256 42 H 4.063394 5.019997 5.105652 4.178573 2.922634 43 H 4.456359 5.692586 6.161007 5.488642 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806903 3.604294 2.552254 1.470987 0.000000 26 C 6.025745 4.730218 3.019367 2.507699 1.400912 27 C 7.222876 5.986601 4.403821 3.776458 2.420808 28 C 7.415588 6.329920 5.216393 4.264840 2.794078 29 C 6.470037 5.545690 4.968259 3.756249 2.421082 30 C 5.104426 4.161586 3.792772 2.477750 1.401482 31 C 8.795078 7.743775 6.620883 5.694553 4.223811 32 H 6.596849 7.812234 9.863207 10.017690 11.360724 33 H 4.654354 5.288862 6.638597 7.237690 8.683239 34 H 3.870427 4.582640 6.218840 6.559049 7.926903 35 H 6.000514 7.045097 9.117849 8.853714 9.880128 36 H 1.085194 2.090698 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941251 38 H 6.210321 4.846667 2.714175 2.746281 2.166532 39 H 8.159180 6.876609 5.058826 4.653253 3.404733 40 H 6.950260 6.187127 5.913885 4.624604 3.405423 41 H 4.471474 3.770233 4.065598 2.666618 2.148207 42 H 2.699241 3.903702 6.116554 5.923467 7.116792 43 H 2.778300 3.507891 5.245300 5.415562 6.729260 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715933 2.449945 1.429735 2.452040 3.716600 32 H 12.502057 13.750770 13.965154 12.959508 11.630994 33 H 9.539243 10.890044 11.444716 10.749469 9.379862 34 H 8.928876 10.209115 10.590509 9.768214 8.424161 35 H 11.120452 12.141309 12.055467 10.926508 9.786698 36 H 6.254574 7.324996 7.311832 6.218233 4.919955 37 H 2.887105 4.220481 5.268559 5.306245 4.316682 38 H 1.084695 2.129406 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409747 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323013 9.471842 9.578283 8.555798 7.269445 43 H 7.741936 8.991005 9.345489 8.531615 7.206612 31 32 33 34 35 31 C 0.000000 32 H 15.324310 0.000000 33 H 12.863404 4.163150 0.000000 34 H 11.976613 5.207891 3.833224 0.000000 35 H 13.259133 6.136635 7.331218 4.263732 0.000000 36 H 8.628509 6.780576 5.431960 4.510084 5.818984 37 H 6.600416 10.705367 7.251572 6.964303 10.039982 38 H 4.577450 12.506221 9.271513 8.840930 11.399271 39 H 2.671262 14.638932 11.610192 11.020522 13.105535 40 H 2.674190 13.298578 11.376377 10.287867 11.048715 41 H 4.595639 10.878326 8.946749 7.876865 8.932177 42 H 10.900766 4.582653 3.831871 4.532571 6.144570 43 H 10.719470 5.131383 2.764347 4.509976 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611543 2.214937 0.000000 39 H 8.327165 4.663532 2.452275 0.000000 40 H 6.540502 6.331604 4.959713 4.304059 0.000000 41 H 4.107967 4.799478 4.300900 4.958592 2.480097 42 H 2.674045 7.092488 8.497890 10.406844 8.890699 43 H 3.320305 6.076499 7.705973 9.815289 9.060277 41 42 43 41 H 0.000000 42 H 6.525446 0.000000 43 H 6.688665 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169517 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941153148 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000070 -0.000041 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2424 2027. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1710 222. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 6 cycles NFock= 6 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000874 0.000000140 0.000000297 2 9 -0.000001183 -0.000001353 0.000000560 3 9 -0.000001244 -0.000000037 -0.000000497 4 8 0.000000119 -0.000000022 -0.000000031 5 1 0.000000073 -0.000000317 0.000000292 6 7 -0.000000831 0.000000279 -0.000000618 7 7 -0.000001144 0.000000229 -0.000000696 8 7 -0.000000712 0.000000349 -0.000000561 9 7 0.000000459 0.000000118 -0.000000124 10 7 0.000001606 0.000000330 0.000000341 11 6 -0.000001181 0.000000337 -0.000000662 12 6 -0.000000331 0.000000461 -0.000000345 13 6 -0.000000579 0.000000409 -0.000000466 14 6 -0.000000284 0.000000190 -0.000000117 15 6 -0.000000721 -0.000000523 0.000000134 16 6 -0.000000798 -0.000000594 0.000000198 17 6 -0.000001171 -0.000001020 0.000000355 18 6 -0.000001561 -0.000001088 0.000000174 19 6 -0.000001657 -0.000000624 -0.000000096 20 6 -0.000001216 -0.000000329 -0.000000145 21 6 -0.000000216 0.000000024 -0.000000253 22 6 0.000000255 0.000000194 0.000000125 23 6 0.000001153 0.000000132 0.000000243 24 6 0.000000827 0.000000115 0.000000349 25 6 0.000001031 0.000000259 0.000000237 26 6 0.000001539 0.000000253 0.000000379 27 6 0.000001657 0.000000492 0.000000486 28 6 0.000001338 0.000000228 0.000000282 29 6 0.000000773 0.000000141 0.000000299 30 6 0.000000676 0.000000114 0.000000092 31 6 0.000001479 0.000000250 0.000000201 32 1 -0.000001562 0.000000207 -0.000000785 33 1 -0.000000051 0.000000382 -0.000000293 34 1 -0.000000490 -0.000000701 0.000000390 35 1 -0.000001945 -0.000001324 0.000000319 36 1 -0.000000458 0.000000086 -0.000000245 37 1 0.000001562 0.000000128 0.000000494 38 1 0.000001843 0.000000244 0.000000447 39 1 0.000002083 0.000000346 0.000000505 40 1 0.000000531 0.000000163 0.000000047 41 1 0.000000276 0.000000137 -0.000000024 42 1 -0.000000696 0.000000523 -0.000000703 43 1 -0.000000124 0.000000671 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002083 RMS 0.000000726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000037 Search for a local minimum. Step number 122 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 122 DE= 2.46D-11 DEPred=-1.46D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00105 0.00317 0.00402 0.00475 0.00643 Eigenvalues --- 0.01159 0.01510 0.01585 0.01697 0.01805 Eigenvalues --- 0.01833 0.01852 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02198 0.02212 0.02227 0.02372 Eigenvalues --- 0.02429 0.02489 0.02494 0.02507 0.02538 Eigenvalues --- 0.02672 0.03554 0.04402 0.04842 0.05054 Eigenvalues --- 0.05535 0.06315 0.06656 0.07147 0.07352 Eigenvalues --- 0.07766 0.08387 0.09365 0.12065 0.12754 Eigenvalues --- 0.15276 0.15741 0.15840 0.15956 0.15964 Eigenvalues --- 0.15995 0.16006 0.16013 0.16047 0.16155 Eigenvalues --- 0.16241 0.16480 0.18931 0.21078 0.22041 Eigenvalues --- 0.22670 0.22975 0.23045 0.23598 0.23737 Eigenvalues --- 0.23893 0.24310 0.24786 0.24819 0.24952 Eigenvalues --- 0.25067 0.25272 0.25753 0.25898 0.26361 Eigenvalues --- 0.27502 0.29116 0.32269 0.33825 0.34275 Eigenvalues --- 0.34373 0.34762 0.34980 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35582 0.35783 Eigenvalues --- 0.35839 0.36009 0.36242 0.36667 0.40183 Eigenvalues --- 0.40792 0.40950 0.41469 0.42073 0.42499 Eigenvalues --- 0.43398 0.44381 0.44818 0.45638 0.46002 Eigenvalues --- 0.46493 0.46659 0.46807 0.47565 0.48988 Eigenvalues --- 0.49607 0.51092 0.51706 0.52326 0.52439 Eigenvalues --- 0.53757 0.54367 0.55309 0.56167 0.57075 Eigenvalues --- 0.60163 0.67373 1.26994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.34671608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05384834D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 -0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 -0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 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2.04289 A45 2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 -0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 -0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 -0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06980 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 -0.00000 0.00000 -0.00000 -0.00000 0.00259 D9 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D10 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D11 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10613 0.00000 0.00000 0.00000 0.00000 -3.10613 D14 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D15 -3.13328 -0.00000 0.00000 -0.00000 -0.00000 -3.13328 D16 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D17 -3.13540 -0.00000 0.00000 0.00000 0.00000 -3.13540 D18 3.10391 -0.00000 0.00000 -0.00000 -0.00000 3.10391 D19 -0.03817 0.00000 0.00000 0.00000 0.00000 -0.03817 D20 1.78261 0.00000 0.00000 -0.00000 -0.00000 1.78261 D21 -0.33254 -0.00000 0.00000 -0.00001 -0.00001 -0.33255 D22 -2.41129 0.00000 0.00000 -0.00001 -0.00001 -2.41130 D23 -1.31029 0.00000 0.00000 -0.00001 -0.00001 -1.31030 D24 2.85774 -0.00000 0.00000 -0.00001 -0.00001 2.85773 D25 0.77899 -0.00000 0.00000 -0.00001 -0.00001 0.77898 D26 0.00948 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0.00000 0.00000 0.00000 1.02253 D45 0.09482 0.00000 0.00000 -0.00000 -0.00000 0.09482 D46 -3.03372 0.00000 0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96088 0.00000 0.00000 -0.00000 -0.00000 -1.96088 D48 1.19377 0.00000 0.00000 -0.00000 -0.00000 1.19376 D49 2.22410 -0.00000 0.00000 -0.00000 -0.00000 2.22410 D50 -0.90444 -0.00000 0.00000 -0.00000 -0.00000 -0.90444 D51 -3.10619 0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 0.00000 0.00000 0.00000 0.00000 -0.03186 D53 -0.02331 0.00000 0.00000 0.00000 0.00000 -0.02331 D54 3.05102 0.00000 0.00000 0.00000 0.00000 3.05102 D55 0.06023 0.00000 0.00000 0.00000 0.00000 0.06023 D56 -3.12382 0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 0.00000 0.00000 0.00000 0.00000 -3.02156 D58 0.07757 0.00000 0.00000 0.00000 0.00000 0.07757 D59 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00005 0.00005 0.07055 D82 -3.07091 0.00000 0.00000 0.00005 0.00005 -3.07087 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00256 D86 -3.13376 0.00000 0.00000 0.00001 0.00001 -3.13376 D87 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 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 0.000027 0.000004 NO Predicted change in Energy=-5.821568D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196451 5.350186 7.723161 2 9 0 -0.349444 7.412030 1.489282 3 9 0 2.971404 10.154754 4.811133 4 8 0 2.745322 5.923760 5.047994 5 1 0 1.798634 5.737164 4.995729 6 7 0 5.143336 6.097615 1.608024 7 7 0 4.904022 8.155722 2.515008 8 7 0 4.750551 7.200110 3.456643 9 7 0 1.891744 7.720057 8.748353 10 7 0 -0.117109 9.163173 15.934882 11 6 0 5.137804 7.444177 1.428353 12 6 0 4.891395 5.983099 2.897805 13 6 0 4.430262 7.545455 4.817259 14 6 0 2.935069 7.315246 5.140264 15 6 0 2.024677 8.095435 4.133449 16 6 0 1.202127 7.392413 3.247971 17 6 0 0.435210 8.101042 2.335405 18 6 0 0.406689 9.497945 2.326277 19 6 0 1.253116 10.175413 3.178927 20 6 0 2.059721 9.487339 4.041070 21 6 0 2.584434 7.837524 6.475201 22 6 0 2.216610 7.116234 7.597411 23 6 0 1.753638 5.498227 9.345097 24 6 0 1.639256 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067935 26 6 0 1.062212 6.429262 12.132870 27 6 0 0.706597 6.900058 13.386410 28 6 0 0.548774 8.276652 13.592378 29 6 0 0.751106 9.173229 12.534592 30 6 0 1.106014 8.692034 11.285532 31 6 0 0.181524 8.766094 14.884553 32 1 0 5.317181 7.915511 0.471500 33 1 0 4.802896 5.067305 3.463999 34 1 0 1.185818 6.309767 3.205642 35 1 0 -0.324370 9.998850 1.692562 36 1 0 2.602159 8.914917 6.603879 37 1 0 1.589020 4.616059 9.948804 38 1 0 1.185040 5.360340 11.995463 39 1 0 0.551856 6.208744 14.207463 40 1 0 0.628626 10.238492 12.697447 41 1 0 1.264231 9.377137 10.460271 42 1 0 4.686272 8.593313 4.959625 43 1 0 5.020477 6.926676 5.497958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042303 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783324 4.440111 4.574337 0.966317 0.000000 6 N 6.829178 5.649108 5.606922 4.196914 4.774254 7 N 6.505907 5.404082 3.606013 4.007201 4.652616 8 N 5.305547 5.470409 3.705392 2.860492 3.636319 9 N 2.600030 7.603415 4.753432 4.200944 4.245317 10 N 9.344720 14.553207 11.587059 11.713737 11.622077 11 C 7.256788 5.487681 4.846001 4.597547 5.175918 12 C 5.563035 5.611789 4.974927 3.038497 3.745255 13 C 4.272398 5.825703 2.989439 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522381 3.618717 2.365658 2.464122 2.521124 16 C 5.018635 2.345366 3.633778 2.788992 2.479986 17 C 6.300562 1.344003 4.096247 4.175561 3.811058 18 C 7.038004 2.371358 3.630932 5.064755 4.817360 19 C 6.694981 3.613777 2.370029 4.878181 4.826636 20 C 5.540083 4.077082 1.367335 3.766037 3.878575 21 C 2.809766 5.800696 2.878962 2.392759 2.686602 22 C 1.770634 6.631845 4.191141 2.863749 2.974102 23 C 1.687803 8.354605 6.612339 4.430532 4.356158 24 C 2.559170 8.494001 6.076749 4.895024 4.861295 25 C 3.990340 9.714165 7.079217 6.353917 6.296955 26 C 4.679363 10.781678 8.433987 7.299580 7.208335 27 C 6.057570 11.954873 9.447633 8.639371 8.540983 28 C 6.762157 12.167141 9.300896 9.130576 9.050609 29 C 6.313046 11.238857 8.095983 8.401493 8.350946 30 C 5.004747 9.986155 6.894713 7.018373 6.983738 31 C 8.186202 13.474001 10.544458 10.555085 10.467965 32 H 8.300990 5.779275 5.417499 5.614786 6.131396 33 H 5.001403 5.995319 5.572367 2.734258 3.438095 34 H 4.727595 2.553018 4.533193 2.444447 1.976824 35 H 8.020769 2.594916 4.540035 6.106414 5.794827 36 H 3.758284 6.093417 2.210763 3.374654 3.651014 37 H 2.421034 9.118038 7.680091 5.202409 5.082693 38 H 4.390401 10.814060 8.819983 7.142775 7.036672 39 H 6.744479 12.806731 10.474552 9.422759 9.307679 40 H 7.148226 11.600365 8.227367 9.033905 8.997073 41 H 4.957534 9.324390 5.952469 6.588792 6.587580 42 H 4.934998 6.228735 2.323988 3.301757 4.061691 43 H 3.925808 6.718713 3.884703 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011833 6.936730 6.036996 0.000000 10 N 15.566913 14.363834 13.537141 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524447 12 C 1.319137 2.206125 1.346571 6.800283 14.323525 13 C 3.592200 2.428422 1.439835 4.682741 12.120113 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482754 3.303576 2.947891 4.632054 12.041642 16 C 4.460835 3.850182 3.559753 5.553119 12.877643 17 C 5.168099 4.472754 4.548738 6.587301 13.652068 18 C 5.874857 4.697146 5.042510 6.827103 13.622796 19 C 5.850639 4.224814 4.600175 6.120060 12.869209 20 C 5.188316 3.491722 3.579600 5.030906 12.095720 21 C 5.767553 4.600529 3.769623 2.379251 9.926794 22 C 6.743594 5.842392 4.855292 1.339705 8.896607 23 C 8.468271 7.977301 6.822888 2.304714 7.768963 24 C 8.874420 8.025370 7.009410 1.339942 6.856459 25 C 10.296611 9.332824 8.372386 2.436479 5.385724 26 C 11.293270 10.499688 9.459122 3.716078 4.829116 27 C 12.611857 11.721026 10.725851 4.856804 3.506407 28 C 13.018562 11.903401 11.024836 5.057465 2.591648 29 C 12.171317 10.893764 10.114244 4.212881 3.509397 30 C 10.802090 9.572596 8.763561 2.828319 4.830575 31 C 14.422433 13.254440 12.406670 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437894 33 H 2.149903 3.232512 2.133460 6.590622 14.018042 34 H 4.273095 4.208274 3.682803 5.762716 13.110038 35 H 6.717335 5.604429 6.058032 7.738750 14.268321 36 H 6.273223 4.753295 4.178665 2.555611 9.722329 37 H 9.186772 8.875798 7.669470 3.341785 7.708453 38 H 11.140492 10.560493 9.434462 4.075711 5.628158 39 H 13.410440 12.627177 11.584127 5.820761 3.487140 40 H 12.669047 11.238283 10.564776 4.851116 3.491907 41 H 10.206125 8.824236 8.120633 2.463808 5.650243 42 H 4.203646 2.493001 2.050390 4.788154 11.993893 43 H 3.979198 3.228329 2.077160 4.580775 11.845932 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546909 0.000000 15 C 4.175313 3.769197 2.560646 1.565626 0.000000 16 C 4.336271 3.964780 3.592623 2.567064 1.398178 17 C 4.834109 4.965839 4.735896 3.838490 2.399875 18 C 5.235235 5.726550 5.119213 4.367540 2.801926 19 C 5.061123 5.558021 4.437912 3.854396 2.415104 20 C 4.524976 4.648132 3.161146 2.586977 1.395406 21 C 5.669665 4.643138 2.498231 1.475729 2.421498 22 C 6.833609 5.524923 3.579628 2.567754 3.604818 23 C 8.826899 7.186668 5.644181 4.730535 5.829257 24 C 9.026535 7.612855 5.691739 4.790218 5.745882 25 C 10.389376 9.037848 7.010306 6.158537 7.019347 26 C 11.499009 10.007404 8.130672 7.293086 8.227589 27 C 12.764279 11.329792 9.365499 8.552040 9.422503 28 C 13.027499 11.768290 9.623062 8.834984 9.575097 29 C 12.065708 10.962964 8.703049 7.930819 8.565211 30 C 10.722708 9.592779 7.362325 6.557844 7.235480 31 C 14.400747 13.176118 10.995097 10.229279 10.928552 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369255 4.163680 34 H 4.479268 3.732663 3.827616 2.795287 2.180166 35 H 6.035852 6.692015 6.195918 5.450901 3.885735 36 H 5.947995 5.250823 2.899895 2.193614 2.666094 37 H 9.653508 7.905130 6.556430 5.676224 6.790745 38 H 11.473035 9.843387 8.175134 7.340164 8.366421 39 H 13.633154 12.115729 10.247184 9.440241 10.354447 40 H 12.455255 11.502720 9.154357 8.424729 8.937769 41 H 10.015811 9.048023 6.724760 5.945214 6.499979 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381835 1.366510 0.000000 21 C 3.538915 4.671886 4.971232 4.254828 2.987007 22 C 4.474716 5.641980 6.060793 5.459845 4.277186 23 C 6.408359 7.592673 8.189985 7.755531 6.643749 24 C 6.517558 7.594720 7.959684 7.358776 6.286142 25 C 7.820582 8.806833 9.050451 8.391009 7.397350 26 C 8.938047 9.958830 10.296397 9.707894 8.707703 27 C 10.162476 11.119385 11.365100 10.734028 9.790830 28 C 10.402669 11.258916 11.332995 10.608552 9.745574 29 C 9.466576 10.260253 10.219284 9.422572 8.599480 30 C 8.142521 8.994666 9.022572 8.242518 7.350122 31 C 11.761747 12.569318 12.581598 11.838758 11.028551 32 H 4.991602 5.228977 5.482447 5.380887 5.081685 33 H 4.291659 5.436356 6.344416 6.226956 5.233997 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942109 4.855711 4.843334 3.890895 2.681398 37 H 7.263539 8.452232 9.128726 8.766441 7.671522 38 H 8.980436 10.069280 10.546030 10.045938 9.003863 39 H 11.042391 12.022486 12.328929 11.741161 10.787882 40 H 9.885428 10.581967 10.399944 9.539193 8.805971 41 H 7.480660 8.266145 8.179966 7.324981 6.469242 42 H 4.063396 5.019998 5.105654 4.178574 2.922635 43 H 4.456361 5.692587 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025743 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216392 4.264839 2.794077 29 C 6.470040 5.545691 4.968258 3.756249 2.421082 30 C 5.104429 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812234 9.863206 10.017689 11.360724 33 H 4.654356 5.288864 6.638598 7.237690 8.683239 34 H 3.870425 4.582637 6.218837 6.559045 7.926899 35 H 6.000509 7.045091 9.117841 8.853705 9.880118 36 H 1.085194 2.090698 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941249 38 H 6.210317 4.846664 2.714176 2.746280 2.166531 39 H 8.159177 6.876608 5.058825 4.653252 3.404733 40 H 6.950264 6.187129 5.913883 4.624604 3.405423 41 H 4.471479 3.770236 4.065596 2.666618 2.148207 42 H 2.699242 3.903705 6.116557 5.923469 7.116795 43 H 2.778301 3.507892 5.245302 5.415563 6.729262 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502050 13.750765 13.965156 12.959517 11.631002 33 H 9.539233 10.890036 11.444716 10.749478 9.379871 34 H 8.928884 10.209120 10.590503 9.768198 8.424144 35 H 11.120459 12.141313 12.055454 10.926478 9.786667 36 H 6.254572 7.324995 7.311833 6.218238 4.919960 37 H 2.887105 4.220480 5.268556 5.306241 4.316678 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323003 9.471834 9.578288 8.555814 7.269463 43 H 7.741922 8.990993 9.345491 8.531632 7.206631 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863404 4.163150 0.000000 34 H 11.976607 5.207889 3.833238 0.000000 35 H 13.259119 6.136644 7.331233 4.263732 0.000000 36 H 8.628510 6.780577 5.431961 4.510082 5.818979 37 H 6.600413 10.705366 7.251574 6.964299 10.039972 38 H 4.577451 12.506206 9.271495 8.840948 11.399292 39 H 2.671262 14.638923 11.610178 11.020535 13.105550 40 H 2.674189 13.298593 11.376391 10.287843 11.048671 41 H 4.595639 10.878341 8.946766 7.876837 8.932128 42 H 10.900771 4.582655 3.831870 4.532572 6.144572 43 H 10.719473 5.131384 2.764343 4.509978 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611537 2.214941 0.000000 39 H 8.327161 4.663532 2.452276 0.000000 40 H 6.540509 6.331599 4.959713 4.304058 0.000000 41 H 4.107976 4.799473 4.300900 4.958593 2.480097 42 H 2.674046 7.092491 8.497868 10.406829 8.890725 43 H 3.320305 6.076503 7.705943 9.815268 9.060305 41 42 43 41 H 0.000000 42 H 6.525477 0.000000 43 H 6.688699 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169514 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941046577 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000039 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3023. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2073 1780. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3023. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 895 532. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000821 0.000000123 0.000000264 2 9 -0.000001196 -0.000001362 0.000000571 3 9 -0.000001298 -0.000000036 -0.000000502 4 8 0.000000097 -0.000000023 0.000000047 5 1 0.000000091 -0.000000315 0.000000293 6 7 -0.000000754 0.000000296 -0.000000518 7 7 -0.000001183 0.000000334 -0.000000692 8 7 -0.000000641 0.000000365 -0.000000573 9 7 0.000000369 0.000000110 0.000000080 10 7 0.000001593 0.000000333 0.000000354 11 6 -0.000001209 0.000000273 -0.000000668 12 6 -0.000000468 0.000000364 -0.000000417 13 6 -0.000000468 0.000000442 -0.000000497 14 6 -0.000000391 0.000000023 -0.000000115 15 6 -0.000000747 -0.000000336 -0.000000024 16 6 -0.000000768 -0.000000693 0.000000240 17 6 -0.000001209 -0.000001015 0.000000340 18 6 -0.000001632 -0.000001073 0.000000161 19 6 -0.000001604 -0.000000634 -0.000000045 20 6 -0.000001122 -0.000000338 -0.000000140 21 6 -0.000000155 0.000000064 -0.000000138 22 6 0.000000321 0.000000066 0.000000036 23 6 0.000001206 0.000000161 0.000000292 24 6 0.000000848 0.000000165 0.000000227 25 6 0.000001033 0.000000203 0.000000209 26 6 0.000001535 0.000000251 0.000000366 27 6 0.000001670 0.000000335 0.000000416 28 6 0.000001320 0.000000267 0.000000298 29 6 0.000000810 0.000000188 0.000000189 30 6 0.000000681 0.000000154 0.000000109 31 6 0.000001478 0.000000287 0.000000290 32 1 -0.000001563 0.000000218 -0.000000763 33 1 -0.000000041 0.000000401 -0.000000322 34 1 -0.000000475 -0.000000712 0.000000365 35 1 -0.000001914 -0.000001306 0.000000289 36 1 -0.000000470 0.000000099 -0.000000244 37 1 0.000001578 0.000000177 0.000000451 38 1 0.000001817 0.000000276 0.000000469 39 1 0.000002074 0.000000331 0.000000518 40 1 0.000000540 0.000000185 0.000000051 41 1 0.000000285 0.000000130 0.000000002 42 1 -0.000000740 0.000000536 -0.000000692 43 1 -0.000000117 0.000000683 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 RMS 0.000000723 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 0.000000013 Search for a local minimum. Step number 123 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 123 DE= -4.41D-11 DEPred=-5.82D-12 R= 7.58D+00 Trust test= 7.58D+00 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.54378228D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 -0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 -0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94746 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 -0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D9 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D10 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D11 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10613 -0.00000 0.00000 0.00000 0.00000 -3.10613 D14 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D15 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13328 D16 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D17 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D18 3.10391 0.00000 0.00000 -0.00000 -0.00000 3.10391 D19 -0.03817 -0.00000 0.00000 -0.00000 -0.00000 -0.03817 D20 1.78261 -0.00000 0.00000 0.00000 0.00000 1.78261 D21 -0.33255 -0.00000 0.00000 0.00000 0.00000 -0.33255 D22 -2.41130 0.00000 0.00000 0.00000 0.00000 -2.41130 D23 -1.31030 0.00000 0.00000 0.00000 0.00000 -1.31030 D24 2.85773 0.00000 0.00000 0.00000 0.00000 2.85773 D25 0.77898 0.00000 0.00000 0.00000 0.00000 0.77898 D26 0.00948 0.00000 0.00000 -0.00000 -0.00000 0.00948 D27 -3.08130 -0.00000 0.00000 -0.00000 -0.00000 -3.08130 D28 -0.00991 0.00000 0.00000 0.00000 0.00000 -0.00991 D29 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D30 1.14578 0.00000 0.00000 0.00000 0.00000 1.14578 D31 -0.96697 0.00000 0.00000 0.00000 0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 0.00000 0.00000 0.00000 0.00000 1.12297 D35 -0.92082 -0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 -0.00000 0.00000 0.00000 0.00000 -0.95883 D37 -3.07158 0.00000 0.00000 0.00000 0.00000 -3.07158 D38 1.16781 -0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04701 D40 -3.12787 -0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08429 -0.00000 0.00000 -0.00000 -0.00000 -1.08429 D43 -2.17980 -0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 -0.00000 0.00000 -0.00000 -0.00000 1.02253 D45 0.09482 -0.00000 0.00000 0.00000 0.00000 0.09482 D46 -3.03372 -0.00000 0.00000 0.00000 0.00000 -3.03372 D47 -1.96088 -0.00000 0.00000 0.00000 0.00000 -1.96088 D48 1.19376 -0.00000 0.00000 0.00000 0.00000 1.19376 D49 2.22410 -0.00000 0.00000 0.00000 0.00000 2.22410 D50 -0.90444 0.00000 0.00000 0.00000 0.00000 -0.90444 D51 -3.10619 -0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 -0.00000 0.00000 0.00000 0.00000 -0.03186 D53 -0.02331 -0.00000 0.00000 -0.00000 -0.00000 -0.02331 D54 3.05102 0.00000 0.00000 0.00000 0.00000 3.05102 D55 0.06023 -0.00000 0.00000 -0.00000 -0.00000 0.06023 D56 -3.12382 0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 -0.00000 0.00000 -0.00000 -0.00000 -3.02156 D58 0.07757 0.00000 0.00000 0.00000 0.00000 0.07757 D59 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 0.00000 0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09827 0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 -0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08473 -0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 -0.00000 -0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 -0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 -0.00000 -0.00000 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 -3.08222 -0.00000 0.00000 -0.00002 -0.00002 -3.08223 D80 0.05955 -0.00000 0.00000 -0.00002 -0.00002 0.05954 D81 0.07055 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-0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.733509D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196456 5.350186 7.723162 2 9 0 -0.349442 7.412021 1.489279 3 9 0 2.971395 10.154755 4.811132 4 8 0 2.745325 5.923761 5.047995 5 1 0 1.798637 5.737163 4.995731 6 7 0 5.143338 6.097620 1.608026 7 7 0 4.904021 8.155727 2.515008 8 7 0 4.750551 7.200115 3.456643 9 7 0 1.891743 7.720057 8.748353 10 7 0 -0.117107 9.163174 15.934882 11 6 0 5.137805 7.444181 1.428353 12 6 0 4.891396 5.983103 2.897806 13 6 0 4.430260 7.545459 4.817259 14 6 0 2.935068 7.315247 5.140264 15 6 0 2.024675 8.095433 4.133448 16 6 0 1.202128 7.392409 3.247969 17 6 0 0.435210 8.101035 2.335403 18 6 0 0.406685 9.497938 2.326274 19 6 0 1.253110 10.175409 3.178924 20 6 0 2.059715 9.487337 4.041068 21 6 0 2.584432 7.837525 6.475201 22 6 0 2.216610 7.116234 7.597412 23 6 0 1.753643 5.498227 9.345099 24 6 0 1.639258 6.840775 9.727414 25 6 0 1.264653 7.316666 11.067936 26 6 0 1.062193 6.429261 12.132866 27 6 0 0.706579 6.900056 13.386406 28 6 0 0.548775 8.276653 13.592379 29 6 0 0.751126 9.173230 12.534597 30 6 0 1.106033 8.692035 11.285537 31 6 0 0.181526 8.766095 14.884554 32 1 0 5.317182 7.915515 0.471501 33 1 0 4.802898 5.067309 3.464000 34 1 0 1.185821 6.309763 3.205641 35 1 0 -0.324374 9.998841 1.692557 36 1 0 2.602154 8.914917 6.603878 37 1 0 1.589029 4.616059 9.948806 38 1 0 1.185005 5.360337 11.995455 39 1 0 0.551823 6.208741 14.207455 40 1 0 0.628661 10.238495 12.697456 41 1 0 1.264265 9.377139 10.460280 42 1 0 4.686267 8.593318 4.959625 43 1 0 5.020477 6.926682 5.497959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042305 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783324 4.440112 4.574337 0.966317 0.000000 6 N 6.829177 5.649104 5.606922 4.196914 4.774254 7 N 6.505907 5.404081 3.606015 4.007202 4.652617 8 N 5.305546 5.470407 3.705393 2.860492 3.636319 9 N 2.600030 7.603418 4.753431 4.200944 4.245317 10 N 9.344720 14.553212 11.587057 11.713737 11.622077 11 C 7.256787 5.487679 4.846002 4.597548 5.175919 12 C 5.563034 5.611785 4.974927 3.038496 3.745255 13 C 4.272397 5.825702 2.989439 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522382 3.618717 2.365658 2.464122 2.521124 16 C 5.018637 2.345366 3.633778 2.788992 2.479986 17 C 6.300564 1.344003 4.096247 4.175561 3.811059 18 C 7.038006 2.371358 3.630932 5.064755 4.817360 19 C 6.694982 3.613777 2.370029 4.878181 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800698 2.878962 2.392759 2.686602 22 C 1.770633 6.631847 4.191141 2.863748 2.974102 23 C 1.687803 8.354608 6.612339 4.430531 4.356158 24 C 2.559170 8.494004 6.076748 4.895023 4.861295 25 C 3.990340 9.714168 7.079217 6.353917 6.296955 26 C 4.679364 10.781673 8.433987 7.299579 7.208332 27 C 6.057571 11.954870 9.447633 8.639371 8.540980 28 C 6.762157 12.167145 9.300895 9.130576 9.050609 29 C 6.313046 11.238869 8.095980 8.401493 8.350949 30 C 5.004747 9.986167 6.894711 7.018373 6.983741 31 C 8.186202 13.474006 10.544456 10.555084 10.467965 32 H 8.300989 5.779273 5.417500 5.614787 6.131397 33 H 5.001401 5.995315 5.572367 2.734256 3.438094 34 H 4.727596 2.553018 4.533193 2.444446 1.976824 35 H 8.020771 2.594916 4.540035 6.106414 5.794828 36 H 3.758284 6.093418 2.210763 3.374654 3.651014 37 H 2.421034 9.118041 7.680090 5.202408 5.082693 38 H 4.390401 10.814050 8.819984 7.142775 7.036667 39 H 6.744479 12.806724 10.474552 9.422758 9.307674 40 H 7.148226 11.600382 8.227364 9.033905 8.997078 41 H 4.957534 9.324409 5.952466 6.588792 6.587585 42 H 4.934997 6.228734 2.323989 3.301758 4.061691 43 H 3.925807 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936730 6.036996 0.000000 10 N 15.566912 14.363833 13.537140 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524446 12 C 1.319137 2.206125 1.346571 6.800282 14.323523 13 C 3.592200 2.428422 1.439835 4.682740 12.120111 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482753 3.303576 2.947890 4.632055 12.041643 16 C 4.460833 3.850182 3.559752 5.553121 12.877646 17 C 5.168096 4.472753 4.548737 6.587304 13.652071 18 C 5.874855 4.697146 5.042509 6.827105 13.622799 19 C 5.850638 4.224814 4.600174 6.120061 12.869211 20 C 5.188315 3.491722 3.579600 5.030907 12.095720 21 C 5.767553 4.600530 3.769623 2.379251 9.926793 22 C 6.743594 5.842392 4.855291 1.339705 8.896607 23 C 8.468270 7.977300 6.822887 2.304714 7.768963 24 C 8.874419 8.025370 7.009410 1.339942 6.856459 25 C 10.296610 9.332824 8.372386 2.436479 5.385724 26 C 11.293272 10.499691 9.459125 3.716078 4.829116 27 C 12.611859 11.721029 10.725853 4.856804 3.506407 28 C 13.018561 11.903400 11.024835 5.057464 2.591648 29 C 12.171314 10.893760 10.114239 4.212880 3.509397 30 C 10.802086 9.572592 8.763556 2.828318 4.830575 31 C 14.422432 13.254439 12.406668 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437893 33 H 2.149903 3.232512 2.133460 6.590621 14.018040 34 H 4.273092 4.208274 3.682802 5.762718 13.110041 35 H 6.717332 5.604428 6.058031 7.738753 14.268326 36 H 6.273223 4.753295 4.178665 2.555611 9.722328 37 H 9.186771 8.875797 7.669468 3.341785 7.708454 38 H 11.140497 10.560500 9.434469 4.075712 5.628157 39 H 13.410443 12.627181 11.584131 5.820761 3.487140 40 H 12.669042 11.238277 10.564769 4.851115 3.491907 41 H 10.206119 8.824229 8.120625 2.463806 5.650242 42 H 4.203646 2.493001 2.050390 4.788154 11.993891 43 H 3.979198 3.228329 2.077160 4.580773 11.845929 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260436 1.546910 0.000000 15 C 4.175313 3.769196 2.560646 1.565626 0.000000 16 C 4.336270 3.964777 3.592622 2.567064 1.398178 17 C 4.834107 4.965836 4.735895 3.838490 2.399875 18 C 5.235233 5.726547 5.119212 4.367540 2.801926 19 C 5.061122 5.558020 4.437912 3.854396 2.415104 20 C 4.524975 4.648131 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498231 1.475729 2.421499 22 C 6.833609 5.524922 3.579627 2.567754 3.604819 23 C 8.826899 7.186667 5.644180 4.730535 5.829258 24 C 9.026535 7.612854 5.691739 4.790218 5.745883 25 C 10.389375 9.037847 7.010305 6.158537 7.019348 26 C 11.499012 10.007407 8.130675 7.293087 8.227588 27 C 12.764281 11.329794 9.365502 8.552041 9.422502 28 C 13.027499 11.768289 9.623061 8.834984 9.575098 29 C 12.065704 10.962960 8.703044 7.930817 8.565214 30 C 10.722705 9.592775 7.362319 6.557842 7.235484 31 C 14.400746 13.176116 10.995095 10.229278 10.928553 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369254 4.163678 34 H 4.479267 3.732660 3.827616 2.795287 2.180166 35 H 6.035850 6.692012 6.195917 5.450901 3.885735 36 H 5.947995 5.250822 2.899896 2.193614 2.666095 37 H 9.653507 7.905128 6.556429 5.676224 6.790746 38 H 11.473041 9.843393 8.175141 7.340166 8.366419 39 H 13.633158 12.115733 10.247189 9.440242 10.354445 40 H 12.455249 11.502713 9.154349 8.424728 8.937774 41 H 10.015804 9.048015 6.724750 5.945212 6.499985 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671887 4.971233 4.254829 2.987007 22 C 4.474718 5.641982 6.060795 5.459846 4.277186 23 C 6.408360 7.592675 8.189987 7.755532 6.643750 24 C 6.517560 7.594723 7.959687 7.358778 6.286143 25 C 7.820584 8.806835 9.050454 8.391011 7.397351 26 C 8.938044 9.958827 10.296394 9.707892 8.707702 27 C 10.162474 11.119382 11.365098 10.734026 9.790829 28 C 10.402672 11.258919 11.332999 10.608554 9.745575 29 C 9.466583 10.260262 10.219293 9.422578 8.599483 30 C 8.142529 8.994676 9.022581 8.242525 7.350125 31 C 11.761749 12.569322 12.581601 11.838759 11.028552 32 H 4.991601 5.228977 5.482446 5.380887 5.081685 33 H 4.291655 5.436352 6.344413 6.226953 5.233995 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855712 4.843335 3.890896 2.681398 37 H 7.263541 8.452235 9.128728 8.766443 7.671523 38 H 8.980430 10.069272 10.546022 10.045933 9.003861 39 H 11.042387 12.022479 12.328924 11.741157 10.787880 40 H 9.885437 10.581980 10.399957 9.539202 8.805975 41 H 7.480672 8.266161 8.179981 7.324992 6.469248 42 H 4.063395 5.019998 5.105654 4.178574 2.922635 43 H 4.456360 5.692587 6.161008 5.488644 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025744 4.730218 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415588 6.329919 5.216392 4.264839 2.794077 29 C 6.470039 5.545690 4.968258 3.756249 2.421082 30 C 5.104428 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620882 5.694553 4.223811 32 H 6.596849 7.812234 9.863206 10.017690 11.360724 33 H 4.654355 5.288862 6.638596 7.237689 8.683238 34 H 3.870426 4.582638 6.218839 6.559047 7.926901 35 H 6.000511 7.045093 9.117844 8.853708 9.880121 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210319 4.846666 2.714176 2.746280 2.166531 39 H 8.159178 6.876608 5.058826 4.653252 3.404733 40 H 6.950263 6.187128 5.913884 4.624603 3.405423 41 H 4.471477 3.770235 4.065597 2.666618 2.148207 42 H 2.699242 3.903704 6.116556 5.923469 7.116794 43 H 2.778300 3.507891 5.245300 5.415562 6.729261 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502052 13.750767 13.965155 12.959514 11.630999 33 H 9.539236 10.890038 11.444715 10.749473 9.379866 34 H 8.928881 10.209118 10.590506 9.768205 8.424151 35 H 11.120455 12.141311 12.055459 10.926489 9.786679 36 H 6.254573 7.324995 7.311832 6.218236 4.919958 37 H 2.887105 4.220481 5.268558 5.306242 4.316680 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323007 9.471837 9.578286 8.555808 7.269456 43 H 7.741927 8.990997 9.345490 8.531625 7.206623 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863403 4.163150 0.000000 34 H 11.976610 5.207888 3.833234 0.000000 35 H 13.259124 6.136642 7.331230 4.263732 0.000000 36 H 8.628510 6.780577 5.431960 4.510083 5.818980 37 H 6.600414 10.705365 7.251571 6.964301 10.039975 38 H 4.577450 12.506212 9.271501 8.840941 11.399283 39 H 2.671262 14.638926 11.610182 11.020530 13.105543 40 H 2.674189 13.298587 11.376384 10.287853 11.048688 41 H 4.595639 10.878336 8.946758 7.876848 8.932147 42 H 10.900769 4.582655 3.831870 4.532572 6.144571 43 H 10.719471 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611540 2.214939 0.000000 39 H 8.327163 4.663532 2.452276 0.000000 40 H 6.540506 6.331601 4.959713 4.304058 0.000000 41 H 4.107972 4.799475 4.300900 4.958592 2.480097 42 H 2.674046 7.092490 8.497877 10.406835 8.890715 43 H 3.320305 6.076500 7.705955 9.815276 9.060293 41 42 43 41 H 0.000000 42 H 6.525464 0.000000 43 H 6.688685 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169515 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941112186 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000016 -0.000009 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3043. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1696 176. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3043. Iteration 1 A^-1*A deviation from orthogonality is 4.31D-15 for 1710 222. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000859 0.000000119 0.000000235 2 9 -0.000001195 -0.000001354 0.000000579 3 9 -0.000001257 -0.000000011 -0.000000494 4 8 0.000000051 -0.000000036 0.000000050 5 1 0.000000124 -0.000000324 0.000000286 6 7 -0.000000773 0.000000293 -0.000000510 7 7 -0.000001163 0.000000315 -0.000000687 8 7 -0.000000683 0.000000374 -0.000000538 9 7 0.000000409 0.000000097 -0.000000022 10 7 0.000001602 0.000000317 0.000000314 11 6 -0.000001210 0.000000271 -0.000000673 12 6 -0.000000424 0.000000371 -0.000000446 13 6 -0.000000469 0.000000441 -0.000000497 14 6 -0.000000322 0.000000073 -0.000000083 15 6 -0.000000792 -0.000000351 -0.000000024 16 6 -0.000000755 -0.000000677 0.000000271 17 6 -0.000001198 -0.000001068 0.000000339 18 6 -0.000001628 -0.000001068 0.000000162 19 6 -0.000001595 -0.000000540 -0.000000066 20 6 -0.000001188 -0.000000423 -0.000000145 21 6 -0.000000194 0.000000063 -0.000000109 22 6 0.000000297 0.000000144 0.000000014 23 6 0.000001165 0.000000124 0.000000306 24 6 0.000000861 0.000000203 0.000000227 25 6 0.000001028 0.000000209 0.000000250 26 6 0.000001545 0.000000255 0.000000368 27 6 0.000001702 0.000000221 0.000000395 28 6 0.000001336 0.000000249 0.000000242 29 6 0.000000818 0.000000241 0.000000077 30 6 0.000000670 0.000000162 0.000000100 31 6 0.000001424 0.000000359 0.000000479 32 1 -0.000001566 0.000000218 -0.000000758 33 1 -0.000000040 0.000000400 -0.000000323 34 1 -0.000000469 -0.000000698 0.000000360 35 1 -0.000001917 -0.000001305 0.000000291 36 1 -0.000000456 0.000000054 -0.000000253 37 1 0.000001567 0.000000149 0.000000481 38 1 0.000001834 0.000000273 0.000000474 39 1 0.000002081 0.000000332 0.000000542 40 1 0.000000520 0.000000201 0.000000063 41 1 0.000000267 0.000000123 0.000000009 42 1 -0.000000739 0.000000514 -0.000000692 43 1 -0.000000127 0.000000692 -0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000023 Search for a local minimum. Step number 124 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 Trust test= 0.00D+00 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-8.11704387D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95860 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 -0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 -0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 -0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 -0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A40 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 -0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 -0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00001 -0.00001 3.13408 D5 -2.86982 0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 -0.00000 0.00000 0.00000 0.00000 0.00259 D9 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D10 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D11 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10613 0.00000 0.00000 -0.00000 -0.00000 -3.10613 D14 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D15 -3.13328 -0.00000 0.00000 -0.00000 -0.00000 -3.13328 D16 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D17 -3.13540 -0.00000 0.00000 -0.00000 -0.00000 -3.13540 D18 3.10391 -0.00000 0.00000 0.00000 0.00000 3.10391 D19 -0.03817 0.00000 0.00000 0.00000 0.00000 -0.03817 D20 1.78261 0.00000 0.00000 -0.00000 -0.00000 1.78261 D21 -0.33255 -0.00000 0.00000 -0.00000 -0.00000 -0.33255 D22 -2.41130 0.00000 0.00000 -0.00000 -0.00000 -2.41130 D23 -1.31030 0.00000 0.00000 -0.00000 -0.00000 -1.31030 D24 2.85773 -0.00000 0.00000 -0.00000 -0.00000 2.85773 D25 0.77898 -0.00000 0.00000 -0.00000 -0.00000 0.77898 D26 0.00948 0.00000 0.00000 0.00000 0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 -0.00000 -0.00000 -3.07158 D38 1.16781 0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04701 D40 -3.12787 0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08429 -0.00000 0.00000 -0.00000 -0.00000 -1.08429 D43 -2.17980 0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 0.00000 0.00000 0.00000 0.00000 1.02253 D45 0.09482 0.00000 0.00000 0.00000 0.00000 0.09482 D46 -3.03372 0.00000 0.00000 0.00000 0.00000 -3.03372 D47 -1.96088 0.00000 0.00000 0.00000 0.00000 -1.96088 D48 1.19376 0.00000 0.00000 0.00000 0.00000 1.19377 D49 2.22410 0.00000 0.00000 0.00000 0.00000 2.22410 D50 -0.90444 0.00000 0.00000 0.00000 0.00000 -0.90444 D51 -3.10619 0.00000 0.00000 0.00000 0.00000 -3.10619 D52 -0.03186 0.00000 0.00000 -0.00000 -0.00000 -0.03186 D53 -0.02331 0.00000 0.00000 -0.00000 -0.00000 -0.02331 D54 3.05102 -0.00000 0.00000 -0.00000 -0.00000 3.05102 D55 0.06023 0.00000 0.00000 0.00000 0.00000 0.06023 D56 -3.12382 -0.00000 0.00000 -0.00000 -0.00000 -3.12382 D57 -3.02156 0.00000 0.00000 0.00000 0.00000 -3.02156 D58 0.07757 -0.00000 0.00000 0.00000 0.00000 0.07757 D59 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D60 -0.06255 0.00000 0.00000 0.00000 0.00000 -0.06255 D61 0.06313 0.00000 0.00000 0.00000 0.00000 0.06313 D62 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09827 D65 0.09524 -0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 -0.00000 0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 0.00000 0.00000 -0.00000 -0.00000 -3.11445 D73 -3.06971 0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01430 0.00000 0.00000 -0.00000 -0.00000 0.01430 D75 0.00585 -0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 0.00000 0.00000 0.00001 0.00001 -3.12784 D78 0.00313 0.00000 0.00000 0.00000 0.00000 0.00314 D79 -3.08223 0.00000 0.00000 0.00006 0.00006 -3.08218 D80 0.05954 0.00000 0.00000 0.00006 0.00006 0.05959 D81 0.07053 0.00000 0.00000 0.00006 0.00006 0.07059 D82 -3.07089 0.00000 0.00000 0.00006 0.00006 -3.07083 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00001 0.00001 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00257 D86 -3.13376 0.00000 0.00000 0.00001 0.00001 -3.13375 D87 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00001 -0.00001 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-8.082225D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196439 5.350186 7.723158 2 9 0 -0.349439 7.412050 1.489274 3 9 0 2.971415 10.154753 4.811136 4 8 0 2.745311 5.923761 5.047992 5 1 0 1.798621 5.737170 4.995726 6 7 0 5.143333 6.097604 1.608028 7 7 0 4.904026 8.155712 2.515011 8 7 0 4.750550 7.200100 3.456646 9 7 0 1.891742 7.720058 8.748353 10 7 0 -0.117105 9.163169 15.934885 11 6 0 5.137807 7.444166 1.428356 12 6 0 4.891389 5.983088 2.897808 13 6 0 4.430259 7.545446 4.817261 14 6 0 2.935065 7.315245 5.140264 15 6 0 2.024680 8.095440 4.133447 16 6 0 1.202128 7.392423 3.247966 17 6 0 0.435217 8.101057 2.335400 18 6 0 0.406703 9.497960 2.326273 19 6 0 1.253131 10.175424 3.178926 20 6 0 2.059730 9.487343 4.041070 21 6 0 2.584431 7.837524 6.475201 22 6 0 2.216604 7.116234 7.597410 23 6 0 1.753628 5.498228 9.345095 24 6 0 1.639253 6.840777 9.727412 25 6 0 1.264651 7.316666 11.067936 26 6 0 1.062255 6.429265 12.132881 27 6 0 0.706641 6.900059 13.386421 28 6 0 0.548776 8.276650 13.592380 29 6 0 0.751064 9.173224 12.534583 30 6 0 1.105971 8.692031 11.285523 31 6 0 0.181527 8.766091 14.884556 32 1 0 5.317187 7.915499 0.471504 33 1 0 4.802886 5.067295 3.464002 34 1 0 1.185813 6.309777 3.205636 35 1 0 -0.324353 9.998869 1.692557 36 1 0 2.602161 8.914916 6.603879 37 1 0 1.589004 4.616061 9.948802 38 1 0 1.185121 5.360345 11.995481 39 1 0 0.551936 6.208747 14.207483 40 1 0 0.628550 10.238486 12.697431 41 1 0 1.264155 9.377132 10.460254 42 1 0 4.686275 8.593302 4.959628 43 1 0 5.020470 6.926663 5.497961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042307 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783325 4.440112 4.574337 0.966317 0.000000 6 N 6.829176 5.649107 5.606923 4.196914 4.774255 7 N 6.505905 5.404078 3.606015 4.007200 4.652615 8 N 5.305544 5.470408 3.705393 2.860491 3.636319 9 N 2.600030 7.603419 4.753431 4.200944 4.245318 10 N 9.344719 14.553215 11.587061 11.713737 11.622077 11 C 7.256785 5.487678 4.846002 4.597547 5.175918 12 C 5.563033 5.611789 4.974929 3.038497 3.745257 13 C 4.272395 5.825702 2.989439 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521124 16 C 5.018638 2.345366 3.633778 2.788992 2.479987 17 C 6.300566 1.344003 4.096247 4.175561 3.811059 18 C 7.038007 2.371358 3.630932 5.064755 4.817360 19 C 6.694983 3.613778 2.370029 4.878181 4.826637 20 C 5.540084 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800697 2.878961 2.392759 2.686602 22 C 1.770634 6.631848 4.191141 2.863748 2.974102 23 C 1.687803 8.354612 6.612338 4.430531 4.356160 24 C 2.559169 8.494008 6.076748 4.895023 4.861296 25 C 3.990339 9.714172 7.079217 6.353917 6.296956 26 C 4.679363 10.781703 8.433985 7.299579 7.208343 27 C 6.057570 11.954897 9.447632 8.639371 8.540989 28 C 6.762156 12.167148 9.300898 9.130576 9.050609 29 C 6.313045 11.238848 8.095986 8.401493 8.350941 30 C 5.004747 9.986144 6.894717 7.018372 6.983732 31 C 8.186201 13.474009 10.544460 10.555085 10.467966 32 H 8.300987 5.779270 5.417501 5.614785 6.131395 33 H 5.001401 5.995322 5.572368 2.734259 3.438098 34 H 4.727598 2.553018 4.533193 2.444446 1.976825 35 H 8.020773 2.594916 4.540035 6.106414 5.794828 36 H 3.758283 6.093417 2.210763 3.374654 3.651014 37 H 2.421034 9.118044 7.680090 5.202409 5.082694 38 H 4.390400 10.814100 8.819978 7.142775 7.036686 39 H 6.744478 12.806766 10.474549 9.422759 9.307689 40 H 7.148226 11.600344 8.227373 9.033905 8.997064 41 H 4.957533 9.324361 5.952476 6.588791 6.587567 42 H 4.934996 6.228734 2.323989 3.301757 4.061691 43 H 3.925804 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936728 6.036995 0.000000 10 N 15.566912 14.363835 13.537140 7.600282 0.000000 11 C 1.358507 1.319762 2.079302 8.012204 15.524447 12 C 1.319137 2.206125 1.346571 6.800281 14.323523 13 C 3.592200 2.428422 1.439835 4.682739 12.120112 14 C 4.340022 3.387498 2.478672 3.777659 11.369011 15 C 4.482755 3.303574 2.947891 4.632056 12.041645 16 C 4.460835 3.850179 3.559752 5.553122 12.877648 17 C 5.168099 4.472751 4.548738 6.587305 13.652075 18 C 5.874858 4.697144 5.042510 6.827106 13.622803 19 C 5.850641 4.224814 4.600175 6.120062 12.869215 20 C 5.188317 3.491721 3.579601 5.030907 12.095724 21 C 5.767554 4.600529 3.769623 2.379251 9.926795 22 C 6.743593 5.842391 4.855291 1.339705 8.896608 23 C 8.468268 7.977298 6.822885 2.304714 7.768962 24 C 8.874417 8.025368 7.009408 1.339942 6.856458 25 C 10.296608 9.332822 8.372384 2.436479 5.385724 26 C 11.293260 10.499678 9.459110 3.716077 4.829116 27 C 12.611849 11.721018 10.725841 4.856804 3.506407 28 C 13.018560 11.903400 11.024835 5.057465 2.591649 29 C 12.171322 10.893771 10.114250 4.212883 3.509397 30 C 10.802095 9.572604 8.763569 2.828321 4.830575 31 C 14.422432 13.254441 12.406669 6.455386 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437894 33 H 2.149903 3.232512 2.133460 6.590621 14.018039 34 H 4.273094 4.208271 3.682802 5.762719 13.110043 35 H 6.717336 5.604427 6.058032 7.738754 14.268331 36 H 6.273224 4.753295 4.178666 2.555611 9.722331 37 H 9.186770 8.875796 7.669467 3.341785 7.708450 38 H 11.140475 10.560475 9.434442 4.075708 5.628158 39 H 13.410427 12.627164 11.584112 5.820760 3.487140 40 H 12.669058 11.238297 10.564789 4.851118 3.491907 41 H 10.206137 8.824252 8.120650 2.463811 5.650243 42 H 4.203646 2.493001 2.050390 4.788153 11.993893 43 H 3.979198 3.228329 2.077160 4.580771 11.845929 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318211 3.260438 1.546910 0.000000 15 C 4.175313 3.769199 2.560646 1.565626 0.000000 16 C 4.336269 3.964781 3.592622 2.567064 1.398178 17 C 4.834107 4.965840 4.735895 3.838490 2.399875 18 C 5.235234 5.726551 5.119212 4.367540 2.801926 19 C 5.061123 5.558023 4.437912 3.854396 2.415104 20 C 4.524976 4.648134 3.161146 2.586977 1.395406 21 C 5.669665 4.643138 2.498231 1.475729 2.421498 22 C 6.833608 5.524922 3.579626 2.567754 3.604819 23 C 8.826897 7.186665 5.644178 4.730534 5.829259 24 C 9.026533 7.612852 5.691736 4.790217 5.745884 25 C 10.389374 9.037845 7.010303 6.158537 7.019349 26 C 11.499000 10.007393 8.130659 7.293084 8.227596 27 C 12.764271 11.329782 9.365488 8.552039 9.422510 28 C 13.027499 11.768288 9.623060 8.834984 9.575100 29 C 12.065714 10.962970 8.703057 7.930820 8.565209 30 C 10.722715 9.592785 7.362334 6.557845 7.235477 31 C 14.400747 13.176116 10.995096 10.229279 10.928555 32 H 1.081618 3.130889 4.450751 5.275616 4.927759 33 H 3.147307 1.080318 2.848051 3.369256 4.163683 34 H 4.479265 3.732663 3.827616 2.795287 2.180166 35 H 6.035851 6.692017 6.195918 5.450901 3.885735 36 H 5.947995 5.250823 2.899896 2.193614 2.666094 37 H 9.653506 7.905127 6.556428 5.676224 6.790747 38 H 11.473019 9.843368 8.175111 7.340160 8.366432 39 H 13.633142 12.115714 10.247167 9.440239 10.354457 40 H 12.455267 11.502731 9.154372 8.424733 8.937765 41 H 10.015824 9.048036 6.724780 5.945218 6.499971 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769078 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381835 1.366510 0.000000 21 C 3.538915 4.671887 4.971232 4.254828 2.987007 22 C 4.474718 5.641983 6.060796 5.459847 4.277186 23 C 6.408363 7.592678 8.189989 7.755534 6.643751 24 C 6.517562 7.594726 7.959690 7.358780 6.286144 25 C 7.820586 8.806839 9.050457 8.391013 7.397353 26 C 8.938062 9.958850 10.296416 9.707907 8.707709 27 C 10.162490 11.119404 11.365119 10.734041 9.790836 28 C 10.402674 11.258922 11.333002 10.608557 9.745578 29 C 9.466571 10.260246 10.219277 9.422569 8.599479 30 C 8.142515 8.994657 9.022563 8.242513 7.350121 31 C 11.761752 12.569325 12.581605 11.838764 11.028555 32 H 4.991599 5.228974 5.482445 5.380887 5.081685 33 H 4.291661 5.436358 6.344419 6.226958 5.233999 34 H 1.083596 2.128236 3.397764 3.866325 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843334 3.890895 2.681397 37 H 7.263543 8.452237 9.128730 8.766445 7.671523 38 H 8.980459 10.069311 10.546059 10.045957 9.003872 39 H 11.042411 12.022513 12.328956 11.741179 10.787891 40 H 9.885416 10.581950 10.399928 9.539183 8.805968 41 H 7.480643 8.266121 8.179943 7.324966 6.469235 42 H 4.063395 5.019998 5.105654 4.178575 2.922635 43 H 4.456360 5.692587 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025741 4.730216 3.019366 2.507698 1.400912 27 C 7.222874 5.986599 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216390 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421081 30 C 5.104432 4.161589 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596849 7.812233 9.863203 10.017688 11.360722 33 H 4.654356 5.288863 6.638595 7.237687 8.683236 34 H 3.870426 4.582639 6.218841 6.559050 7.926903 35 H 6.000510 7.045093 9.117846 8.853711 9.880125 36 H 1.085194 2.090697 4.461842 3.871138 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941247 38 H 6.210312 4.846662 2.714177 2.746279 2.166531 39 H 8.159175 6.876606 5.058825 4.653252 3.404733 40 H 6.950269 6.187130 5.913882 4.624604 3.405423 41 H 4.471484 3.770238 4.065594 2.666618 2.148207 42 H 2.699242 3.903703 6.116553 5.923466 7.116792 43 H 2.778300 3.507890 5.245296 5.415558 6.729257 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715933 2.449945 1.429735 2.452040 3.716600 32 H 12.502042 13.750758 13.965155 12.959523 11.631008 33 H 9.539221 10.890025 11.444713 10.749482 9.379877 34 H 8.928899 10.209135 10.590508 9.768193 8.424137 35 H 11.120482 12.141336 12.055463 10.926470 9.786657 36 H 6.254569 7.324993 7.311834 6.218242 4.919965 37 H 2.887105 4.220479 5.268553 5.306237 4.316675 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409747 3.874469 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322988 9.471821 9.578286 8.555825 7.269475 43 H 7.741901 8.990975 9.345488 8.531643 7.206643 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863402 4.163150 0.000000 34 H 11.976612 5.207885 3.833240 0.000000 35 H 13.259129 6.136642 7.331236 4.263732 0.000000 36 H 8.628512 6.780577 5.431962 4.510082 5.818979 37 H 6.600410 10.705364 7.251571 6.964303 10.039977 38 H 4.577451 12.506192 9.271475 8.840973 11.399327 39 H 2.671262 14.638912 11.610163 11.020556 13.105582 40 H 2.674189 13.298604 11.376401 10.287831 11.048651 41 H 4.595639 10.878353 8.946779 7.876819 8.932101 42 H 10.900770 4.582655 3.831870 4.532572 6.144572 43 H 10.719470 5.131384 2.764341 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611532 2.214944 0.000000 39 H 8.327159 4.663531 2.452277 0.000000 40 H 6.540516 6.331595 4.959713 4.304059 0.000000 41 H 4.107984 4.799470 4.300900 4.958593 2.480097 42 H 2.674047 7.092488 8.497842 10.406809 8.890745 43 H 3.320305 6.076498 7.705908 9.815242 9.060325 41 42 43 41 H 0.000000 42 H 6.525502 0.000000 43 H 6.688726 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169515 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940578754 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000050 0.000029 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3035. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 362 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3035. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1946 1830. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000811 0.000000087 0.000000229 2 9 -0.000001178 -0.000001346 0.000000598 3 9 -0.000001252 0.000000009 -0.000000454 4 8 0.000000077 -0.000000043 0.000000063 5 1 0.000000113 -0.000000314 0.000000294 6 7 -0.000000766 0.000000286 -0.000000527 7 7 -0.000001189 0.000000337 -0.000000697 8 7 -0.000000640 0.000000393 -0.000000577 9 7 0.000000349 0.000000155 0.000000092 10 7 0.000001586 0.000000333 0.000000359 11 6 -0.000001199 0.000000279 -0.000000632 12 6 -0.000000470 0.000000345 -0.000000433 13 6 -0.000000470 0.000000434 -0.000000528 14 6 -0.000000373 0.000000028 -0.000000173 15 6 -0.000000791 -0.000000358 -0.000000065 16 6 -0.000000767 -0.000000687 0.000000243 17 6 -0.000001182 -0.000000934 0.000000343 18 6 -0.000001607 -0.000001013 0.000000229 19 6 -0.000001667 -0.000000821 -0.000000114 20 6 -0.000001179 -0.000000304 -0.000000216 21 6 -0.000000127 0.000000078 -0.000000166 22 6 0.000000316 0.000000032 0.000000081 23 6 0.000001215 0.000000156 0.000000330 24 6 0.000000851 0.000000146 0.000000208 25 6 0.000001026 0.000000194 0.000000222 26 6 0.000001530 0.000000260 0.000000378 27 6 0.000001659 0.000000343 0.000000428 28 6 0.000001315 0.000000265 0.000000304 29 6 0.000000812 0.000000187 0.000000207 30 6 0.000000681 0.000000165 0.000000128 31 6 0.000001507 0.000000267 0.000000232 32 1 -0.000001565 0.000000217 -0.000000754 33 1 -0.000000038 0.000000395 -0.000000317 34 1 -0.000000469 -0.000000704 0.000000370 35 1 -0.000001878 -0.000001330 0.000000312 36 1 -0.000000474 0.000000132 -0.000000236 37 1 0.000001580 0.000000169 0.000000450 38 1 0.000001804 0.000000274 0.000000475 39 1 0.000002068 0.000000338 0.000000507 40 1 0.000000549 0.000000180 0.000000053 41 1 0.000000293 0.000000136 0.000000004 42 1 -0.000000743 0.000000545 -0.000000687 43 1 -0.000000117 0.000000688 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000723 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 0.000000021 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= 0.00D+00 DEPred=-8.08D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-8.12704380D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 -0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 -0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95860 -0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 -0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 -0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 -0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10009 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94746 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 0.00000 0.00000 0.00001 0.00001 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 0.00000 0.00000 0.00000 0.00000 1.29464 D8 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0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-8.224527D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196456 5.350187 7.723162 2 9 0 -0.349439 7.412020 1.489275 3 9 0 2.971393 10.154755 4.811133 4 8 0 2.745323 5.923761 5.047995 5 1 0 1.798635 5.737163 4.995731 6 7 0 5.143338 6.097619 1.608027 7 7 0 4.904022 8.155727 2.515010 8 7 0 4.750550 7.200115 3.456645 9 7 0 1.891742 7.720057 8.748354 10 7 0 -0.117105 9.163173 15.934884 11 6 0 5.137806 7.444181 1.428355 12 6 0 4.891395 5.983103 2.897807 13 6 0 4.430259 7.545460 4.817260 14 6 0 2.935066 7.315247 5.140264 15 6 0 2.024675 8.095434 4.133447 16 6 0 1.202128 7.392409 3.247967 17 6 0 0.435211 8.101035 2.335400 18 6 0 0.406686 9.497938 2.326271 19 6 0 1.253110 10.175409 3.178922 20 6 0 2.059714 9.487337 4.041068 21 6 0 2.584430 7.837525 6.475201 22 6 0 2.216609 7.116234 7.597412 23 6 0 1.753643 5.498227 9.345099 24 6 0 1.639258 6.840775 9.727414 25 6 0 1.264653 7.316665 11.067937 26 6 0 1.062194 6.429260 12.132867 27 6 0 0.706580 6.900056 13.386407 28 6 0 0.548776 8.276652 13.592380 29 6 0 0.751127 9.173230 12.534598 30 6 0 1.106034 8.692035 11.285538 31 6 0 0.181527 8.766095 14.884555 32 1 0 5.317184 7.915515 0.471503 33 1 0 4.802896 5.067309 3.464002 34 1 0 1.185822 6.309763 3.205639 35 1 0 -0.324372 9.998840 1.692553 36 1 0 2.602151 8.914918 6.603878 37 1 0 1.589030 4.616058 9.948807 38 1 0 1.185005 5.360336 11.995455 39 1 0 0.551824 6.208741 14.207456 40 1 0 0.628662 10.238495 12.697457 41 1 0 1.264265 9.377139 10.460281 42 1 0 4.686266 8.593318 4.959625 43 1 0 5.020475 6.926683 5.497960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042307 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783324 4.440112 4.574337 0.966317 0.000000 6 N 6.829176 5.649101 5.606923 4.196914 4.774254 7 N 6.505907 5.404080 3.606016 4.007202 4.652618 8 N 5.305545 5.470406 3.705393 2.860492 3.636319 9 N 2.600030 7.603420 4.753431 4.200944 4.245317 10 N 9.344721 14.553217 11.587057 11.713736 11.622077 11 C 7.256787 5.487677 4.846003 4.597548 5.175919 12 C 5.563032 5.611783 4.974928 3.038496 3.745255 13 C 4.272396 5.825701 2.989440 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464122 2.521124 16 C 5.018638 2.345366 3.633778 2.788992 2.479987 17 C 6.300566 1.344003 4.096247 4.175561 3.811059 18 C 7.038007 2.371358 3.630932 5.064755 4.817360 19 C 6.694983 3.613777 2.370029 4.878180 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800698 2.878961 2.392759 2.686602 22 C 1.770633 6.631849 4.191141 2.863748 2.974102 23 C 1.687803 8.354611 6.612338 4.430531 4.356159 24 C 2.559170 8.494008 6.076748 4.895023 4.861295 25 C 3.990340 9.714172 7.079216 6.353917 6.296956 26 C 4.679364 10.781677 8.433987 7.299579 7.208333 27 C 6.057571 11.954874 9.447633 8.639371 8.540981 28 C 6.762157 12.167149 9.300895 9.130576 9.050610 29 C 6.313046 11.238873 8.095980 8.401493 8.350949 30 C 5.004747 9.986171 6.894711 7.018372 6.983741 31 C 8.186202 13.474010 10.544456 10.555084 10.467966 32 H 8.300989 5.779272 5.417502 5.614787 6.131398 33 H 5.001399 5.995312 5.572367 2.734255 3.438092 34 H 4.727598 2.553018 4.533193 2.444446 1.976825 35 H 8.020773 2.594916 4.540035 6.106414 5.794828 36 H 3.758283 6.093419 2.210763 3.374654 3.651014 37 H 2.421034 9.118045 7.680090 5.202408 5.082693 38 H 4.390401 10.814053 8.819984 7.142775 7.036667 39 H 6.744479 12.806728 10.474552 9.422758 9.307675 40 H 7.148227 11.600387 8.227363 9.033905 8.997078 41 H 4.957534 9.324413 5.952466 6.588792 6.587585 42 H 4.934997 6.228733 2.323989 3.301758 4.061691 43 H 3.925806 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936730 6.036995 0.000000 10 N 15.566911 14.363833 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524445 12 C 1.319137 2.206125 1.346571 6.800281 14.323522 13 C 3.592200 2.428422 1.439835 4.682740 12.120110 14 C 4.340021 3.387500 2.478672 3.777659 11.369010 15 C 4.482752 3.303576 2.947890 4.632056 12.041645 16 C 4.460831 3.850181 3.559750 5.553123 12.877649 17 C 5.168094 4.472753 4.548736 6.587306 13.652075 18 C 5.874854 4.697146 5.042508 6.827107 13.622803 19 C 5.850637 4.224814 4.600174 6.120063 12.869214 20 C 5.188314 3.491722 3.579600 5.030908 12.095722 21 C 5.767553 4.600530 3.769623 2.379251 9.926793 22 C 6.743593 5.842392 4.855291 1.339705 8.896607 23 C 8.468269 7.977300 6.822886 2.304714 7.768964 24 C 8.874418 8.025370 7.009409 1.339942 6.856459 25 C 10.296609 9.332823 8.372385 2.436479 5.385724 26 C 11.293271 10.499691 9.459124 3.716078 4.829116 27 C 12.611858 11.721028 10.725852 4.856804 3.506407 28 C 13.018560 11.903399 11.024834 5.057464 2.591648 29 C 12.171313 10.893760 10.114238 4.212880 3.509397 30 C 10.802085 9.572592 8.763555 2.828318 4.830575 31 C 14.422431 13.254439 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437892 33 H 2.149903 3.232512 2.133460 6.590619 14.018039 34 H 4.273090 4.208273 3.682800 5.762720 13.110044 35 H 6.717330 5.604428 6.058030 7.738756 14.268331 36 H 6.273223 4.753296 4.178666 2.555611 9.722328 37 H 9.186769 8.875796 7.669467 3.341785 7.708455 38 H 11.140496 10.560499 9.434468 4.075712 5.628158 39 H 13.410442 12.627181 11.584130 5.820761 3.487140 40 H 12.669041 11.238276 10.564768 4.851115 3.491907 41 H 10.206118 8.824229 8.120624 2.463806 5.650243 42 H 4.203646 2.493000 2.050390 4.788153 11.993890 43 H 3.979199 3.228329 2.077160 4.580772 11.845927 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260436 1.546910 0.000000 15 C 4.175313 3.769195 2.560646 1.565626 0.000000 16 C 4.336269 3.964775 3.592622 2.567064 1.398178 17 C 4.834106 4.965834 4.735894 3.838490 2.399875 18 C 5.235233 5.726546 5.119212 4.367540 2.801926 19 C 5.061122 5.558019 4.437912 3.854396 2.415104 20 C 4.524976 4.648130 3.161146 2.586977 1.395405 21 C 5.669666 4.643137 2.498230 1.475729 2.421499 22 C 6.833608 5.524921 3.579626 2.567754 3.604820 23 C 8.826898 7.186665 5.644179 4.730535 5.829259 24 C 9.026534 7.612853 5.691738 4.790218 5.745884 25 C 10.389375 9.037846 7.010304 6.158537 7.019349 26 C 11.499011 10.007405 8.130674 7.293087 8.227589 27 C 12.764280 11.329793 9.365501 8.552041 9.422504 28 C 13.027498 11.768287 9.623060 8.834984 9.575100 29 C 12.065704 10.962959 8.703043 7.930817 8.565216 30 C 10.722704 9.592774 7.362318 6.557842 7.235485 31 C 14.400745 13.176115 10.995094 10.229278 10.928555 32 H 1.081618 3.130889 4.450751 5.275618 4.927760 33 H 3.147307 1.080318 2.848051 3.369253 4.163677 34 H 4.479265 3.732658 3.827615 2.795287 2.180165 35 H 6.035849 6.692011 6.195917 5.450901 3.885735 36 H 5.947996 5.250822 2.899896 2.193614 2.666096 37 H 9.653506 7.905126 6.556428 5.676223 6.790747 38 H 11.473040 9.843392 8.175141 7.340166 8.366420 39 H 13.633157 12.115731 10.247188 9.440242 10.354447 40 H 12.455249 11.502712 9.154348 8.424728 8.937776 41 H 10.015804 9.048014 6.724749 5.945212 6.499986 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671888 4.971233 4.254829 2.987007 22 C 4.474719 5.641984 6.060797 5.459848 4.277187 23 C 6.408363 7.592678 8.189989 7.755534 6.643751 24 C 6.517562 7.594725 7.959690 7.358780 6.286144 25 C 7.820586 8.806839 9.050457 8.391013 7.397353 26 C 8.938047 9.958830 10.296397 9.707894 8.707703 27 C 10.162477 11.119386 11.365101 10.734029 9.790830 28 C 10.402674 11.258923 11.333002 10.608556 9.745576 29 C 9.466586 10.260266 10.219296 9.422581 8.599484 30 C 8.142531 8.994680 9.022585 8.242527 7.350127 31 C 11.761752 12.569326 12.581605 11.838762 11.028553 32 H 4.991601 5.228976 5.482446 5.380887 5.081686 33 H 4.291653 5.436350 6.344411 6.226952 5.233994 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843336 3.890897 2.681399 37 H 7.263544 8.452238 9.128731 8.766445 7.671524 38 H 8.980432 10.069275 10.546025 10.045936 9.003862 39 H 11.042390 12.022483 12.328927 11.741159 10.787881 40 H 9.885440 10.581984 10.399961 9.539204 8.805977 41 H 7.480674 8.266164 8.179985 7.324995 6.469249 42 H 4.063394 5.019997 5.105653 4.178574 2.922634 43 H 4.456360 5.692586 6.161008 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025744 4.730218 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403821 3.776457 2.420808 28 C 7.415588 6.329919 5.216392 4.264839 2.794077 29 C 6.470038 5.545690 4.968258 3.756249 2.421082 30 C 5.104428 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620882 5.694553 4.223811 32 H 6.596849 7.812234 9.863205 10.017689 11.360723 33 H 4.654354 5.288861 6.638594 7.237687 8.683236 34 H 3.870426 4.582640 6.218841 6.559049 7.926903 35 H 6.000512 7.045095 9.117847 8.853711 9.880125 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210319 4.846666 2.714176 2.746280 2.166531 39 H 8.159178 6.876608 5.058826 4.653252 3.404733 40 H 6.950262 6.187128 5.913884 4.624603 3.405423 41 H 4.471477 3.770235 4.065597 2.666618 2.148207 42 H 2.699242 3.903703 6.116555 5.923468 7.116793 43 H 2.778300 3.507890 5.245298 5.415560 6.729259 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502052 13.750766 13.965155 12.959514 11.630999 33 H 9.539234 10.890036 11.444713 10.749471 9.379865 34 H 8.928884 10.209121 10.590509 9.768208 8.424153 35 H 11.120459 12.141315 12.055463 10.926494 9.786683 36 H 6.254573 7.324995 7.311832 6.218236 4.919958 37 H 2.887105 4.220481 5.268558 5.306243 4.316680 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323006 9.471836 9.578285 8.555807 7.269455 43 H 7.741925 8.990995 9.345488 8.531623 7.206621 31 32 33 34 35 31 C 0.000000 32 H 15.324311 0.000000 33 H 12.863401 4.163150 0.000000 34 H 11.976612 5.207887 3.833231 0.000000 35 H 13.259129 6.136641 7.331228 4.263732 0.000000 36 H 8.628509 6.780578 5.431960 4.510083 5.818981 37 H 6.600415 10.705365 7.251569 6.964303 10.039979 38 H 4.577450 12.506211 9.271499 8.840944 11.399287 39 H 2.671262 14.638926 11.610181 11.020533 13.105547 40 H 2.674189 13.298587 11.376383 10.287855 11.048693 41 H 4.595639 10.878336 8.946757 7.876851 8.932152 42 H 10.900768 4.582654 3.831871 4.532571 6.144571 43 H 10.719469 5.131384 2.764344 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611540 2.214939 0.000000 39 H 8.327163 4.663532 2.452276 0.000000 40 H 6.540506 6.331601 4.959713 4.304058 0.000000 41 H 4.107972 4.799475 4.300900 4.958592 2.480097 42 H 2.674047 7.092489 8.497876 10.406834 8.890714 43 H 3.320305 6.076498 7.705953 9.815274 9.060291 41 42 43 41 H 0.000000 42 H 6.525464 0.000000 43 H 6.688683 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940932193 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000050 -0.000029 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3049. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1731 545. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3080. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1710 222. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000894 0.000000095 0.000000224 2 9 -0.000001175 -0.000001331 0.000000608 3 9 -0.000001224 0.000000000 -0.000000487 4 8 0.000000078 -0.000000030 0.000000040 5 1 0.000000094 -0.000000324 0.000000287 6 7 -0.000000768 0.000000287 -0.000000512 7 7 -0.000001153 0.000000301 -0.000000685 8 7 -0.000000704 0.000000381 -0.000000525 9 7 0.000000403 0.000000127 0.000000026 10 7 0.000001598 0.000000326 0.000000339 11 6 -0.000001220 0.000000283 -0.000000678 12 6 -0.000000415 0.000000378 -0.000000444 13 6 -0.000000458 0.000000428 -0.000000513 14 6 -0.000000253 0.000000014 -0.000000157 15 6 -0.000000786 -0.000000328 0.000000005 16 6 -0.000000820 -0.000000704 0.000000206 17 6 -0.000001195 -0.000001065 0.000000337 18 6 -0.000001570 -0.000000993 0.000000190 19 6 -0.000001594 -0.000000749 -0.000000067 20 6 -0.000001278 -0.000000287 -0.000000179 21 6 -0.000000200 0.000000091 -0.000000123 22 6 0.000000262 0.000000118 0.000000046 23 6 0.000001124 0.000000154 0.000000354 24 6 0.000000877 0.000000142 0.000000206 25 6 0.000001035 0.000000195 0.000000241 26 6 0.000001542 0.000000253 0.000000391 27 6 0.000001704 0.000000258 0.000000397 28 6 0.000001326 0.000000268 0.000000285 29 6 0.000000809 0.000000217 0.000000108 30 6 0.000000658 0.000000186 0.000000116 31 6 0.000001448 0.000000319 0.000000372 32 1 -0.000001566 0.000000215 -0.000000760 33 1 -0.000000041 0.000000398 -0.000000326 34 1 -0.000000462 -0.000000702 0.000000364 35 1 -0.000001920 -0.000001316 0.000000299 36 1 -0.000000454 0.000000096 -0.000000251 37 1 0.000001568 0.000000160 0.000000475 38 1 0.000001833 0.000000271 0.000000464 39 1 0.000002077 0.000000331 0.000000530 40 1 0.000000529 0.000000195 0.000000056 41 1 0.000000274 0.000000125 0.000000004 42 1 -0.000000741 0.000000530 -0.000000682 43 1 -0.000000136 0.000000687 -0.000000582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000724 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 0.000000016 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= -9.09D-13 DEPred=-8.22D-12 R= 1.11D-01 Trust test= 1.11D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-5.24921690D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 -0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 -0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 -0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 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2.09331 A64 2.09611 -0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00000 -0.00000 3.13408 D5 -2.86982 0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 0.00000 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0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09827 D65 0.09524 -0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 -0.00000 0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 0.00000 0.00000 0.00000 0.00000 0.08472 D72 -3.11445 0.00000 0.00000 -0.00000 -0.00000 -3.11445 D73 -3.06971 0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01430 0.00000 0.00000 -0.00000 -0.00000 0.01430 D75 0.00585 0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 0.00000 0.00000 0.00001 0.00001 -3.12784 D78 0.00313 0.00000 0.00000 0.00000 0.00000 0.00314 D79 -3.08223 0.00000 0.00000 0.00005 0.00005 -3.08219 D80 0.05954 0.00000 0.00000 0.00005 0.00005 0.05958 D81 0.07053 0.00000 0.00000 0.00005 0.00005 0.07058 D82 -3.07089 0.00000 0.00000 0.00005 0.00005 -3.07084 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00000 0.00000 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00256 D86 -3.13376 0.00000 0.00000 0.00001 0.00001 -3.13375 D87 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.718707D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196442 5.350186 7.723159 2 9 0 -0.349439 7.412045 1.489274 3 9 0 2.971411 10.154754 4.811135 4 8 0 2.745313 5.923761 5.047993 5 1 0 1.798624 5.737169 4.995728 6 7 0 5.143334 6.097607 1.608027 7 7 0 4.904025 8.155715 2.515011 8 7 0 4.750550 7.200103 3.456645 9 7 0 1.891741 7.720058 8.748353 10 7 0 -0.117105 9.163170 15.934885 11 6 0 5.137806 7.444168 1.428356 12 6 0 4.891390 5.983091 2.897807 13 6 0 4.430259 7.545448 4.817261 14 6 0 2.935065 7.315245 5.140264 15 6 0 2.024679 8.095439 4.133447 16 6 0 1.202128 7.392421 3.247966 17 6 0 0.435216 8.101053 2.335400 18 6 0 0.406700 9.497956 2.326273 19 6 0 1.253128 10.175421 3.178925 20 6 0 2.059727 9.487342 4.041070 21 6 0 2.584431 7.837524 6.475201 22 6 0 2.216605 7.116234 7.597410 23 6 0 1.753630 5.498228 9.345096 24 6 0 1.639254 6.840776 9.727413 25 6 0 1.264651 7.316666 11.067936 26 6 0 1.062245 6.429264 12.132879 27 6 0 0.706631 6.900059 13.386419 28 6 0 0.548776 8.276651 13.592380 29 6 0 0.751074 9.173225 12.534586 30 6 0 1.105981 8.692032 11.285525 31 6 0 0.181527 8.766092 14.884555 32 1 0 5.317186 7.915502 0.471504 33 1 0 4.802888 5.067297 3.464002 34 1 0 1.185815 6.309775 3.205637 35 1 0 -0.324356 9.998865 1.692556 36 1 0 2.602159 8.914916 6.603879 37 1 0 1.589008 4.616060 9.948803 38 1 0 1.185101 5.360344 11.995477 39 1 0 0.551917 6.208746 14.207479 40 1 0 0.628569 10.238487 12.697435 41 1 0 1.264173 9.377133 10.460258 42 1 0 4.686274 8.593305 4.959628 43 1 0 5.020471 6.926666 5.497961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042307 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829176 5.649106 5.606923 4.196914 4.774255 7 N 6.505905 5.404078 3.606015 4.007200 4.652616 8 N 5.305544 5.470407 3.705393 2.860491 3.636319 9 N 2.600030 7.603419 4.753432 4.200945 4.245317 10 N 9.344720 14.553216 11.587061 11.713737 11.622077 11 C 7.256786 5.487677 4.846002 4.597547 5.175918 12 C 5.563033 5.611788 4.974928 3.038497 3.745257 13 C 4.272395 5.825702 2.989440 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521124 16 C 5.018638 2.345366 3.633778 2.788992 2.479987 17 C 6.300566 1.344003 4.096247 4.175561 3.811059 18 C 7.038007 2.371358 3.630932 5.064755 4.817360 19 C 6.694982 3.613777 2.370029 4.878180 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800697 2.878962 2.392759 2.686601 22 C 1.770634 6.631848 4.191141 2.863749 2.974102 23 C 1.687803 8.354612 6.612339 4.430532 4.356159 24 C 2.559170 8.494008 6.076748 4.895024 4.861295 25 C 3.990339 9.714172 7.079218 6.353917 6.296956 26 C 4.679363 10.781699 8.433986 7.299580 7.208341 27 C 6.057570 11.954893 9.447632 8.639371 8.540987 28 C 6.762156 12.167149 9.300897 9.130576 9.050609 29 C 6.313045 11.238852 8.095986 8.401493 8.350942 30 C 5.004747 9.986148 6.894716 7.018372 6.983733 31 C 8.186201 13.474009 10.544460 10.555085 10.467965 32 H 8.300988 5.779270 5.417500 5.614785 6.131396 33 H 5.001401 5.995320 5.572368 2.734259 3.438098 34 H 4.727598 2.553019 4.533193 2.444446 1.976825 35 H 8.020773 2.594916 4.540035 6.106414 5.794828 36 H 3.758284 6.093417 2.210763 3.374654 3.651013 37 H 2.421034 9.118044 7.680091 5.202409 5.082694 38 H 4.390400 10.814092 8.819979 7.142775 7.036682 39 H 6.744478 12.806760 10.474550 9.422759 9.307686 40 H 7.148226 11.600351 8.227372 9.033905 8.997066 41 H 4.957533 9.324370 5.952474 6.588792 6.587570 42 H 4.934996 6.228734 2.323989 3.301758 4.061691 43 H 3.925804 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036995 0.000000 10 N 15.566912 14.363834 13.537140 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524447 12 C 1.319137 2.206125 1.346571 6.800282 14.323523 13 C 3.592200 2.428422 1.439835 4.682739 12.120112 14 C 4.340021 3.387498 2.478672 3.777659 11.369011 15 C 4.482754 3.303574 2.947891 4.632056 12.041645 16 C 4.460835 3.850180 3.559752 5.553122 12.877648 17 C 5.168098 4.472751 4.548737 6.587305 13.652075 18 C 5.874858 4.697145 5.042510 6.827106 13.622803 19 C 5.850640 4.224813 4.600175 6.120062 12.869215 20 C 5.188317 3.491721 3.579601 5.030907 12.095723 21 C 5.767554 4.600529 3.769623 2.379251 9.926795 22 C 6.743593 5.842391 4.855291 1.339705 8.896608 23 C 8.468269 7.977298 6.822885 2.304714 7.768962 24 C 8.874418 8.025368 7.009408 1.339942 6.856458 25 C 10.296609 9.332822 8.372384 2.436479 5.385724 26 C 11.293262 10.499680 9.459113 3.716077 4.829116 27 C 12.611850 11.721020 10.725843 4.856804 3.506407 28 C 13.018560 11.903400 11.024835 5.057465 2.591649 29 C 12.171321 10.893769 10.114248 4.212882 3.509397 30 C 10.802094 9.572602 8.763566 2.828320 4.830575 31 C 14.422432 13.254440 12.406668 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437894 33 H 2.149903 3.232512 2.133460 6.590621 14.018040 34 H 4.273093 4.208271 3.682801 5.762719 13.110043 35 H 6.717335 5.604427 6.058032 7.738754 14.268330 36 H 6.273224 4.753295 4.178666 2.555611 9.722330 37 H 9.186770 8.875796 7.669468 3.341785 7.708451 38 H 11.140479 10.560480 9.434447 4.075709 5.628158 39 H 13.410430 12.627167 11.584115 5.820760 3.487140 40 H 12.669055 11.238293 10.564786 4.851117 3.491907 41 H 10.206134 8.824248 8.120645 2.463810 5.650243 42 H 4.203646 2.493001 2.050390 4.788153 11.993892 43 H 3.979198 3.228329 2.077160 4.580772 11.845929 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260438 1.546910 0.000000 15 C 4.175313 3.769198 2.560646 1.565626 0.000000 16 C 4.336269 3.964780 3.592622 2.567064 1.398178 17 C 4.834106 4.965839 4.735895 3.838490 2.399875 18 C 5.235233 5.726550 5.119212 4.367540 2.801926 19 C 5.061123 5.558022 4.437912 3.854396 2.415104 20 C 4.524976 4.648133 3.161146 2.586977 1.395406 21 C 5.669665 4.643138 2.498231 1.475729 2.421498 22 C 6.833608 5.524922 3.579626 2.567754 3.604819 23 C 8.826897 7.186666 5.644178 4.730535 5.829259 24 C 9.026533 7.612852 5.691737 4.790217 5.745884 25 C 10.389374 9.037846 7.010304 6.158537 7.019349 26 C 11.499002 10.007396 8.130661 7.293085 8.227595 27 C 12.764272 11.329784 9.365490 8.552039 9.422509 28 C 13.027499 11.768288 9.623060 8.834984 9.575100 29 C 12.065712 10.962968 8.703055 7.930820 8.565210 30 C 10.722713 9.592784 7.362332 6.557845 7.235479 31 C 14.400747 13.176116 10.995095 10.229279 10.928555 32 H 1.081618 3.130889 4.450751 5.275616 4.927759 33 H 3.147307 1.080318 2.848051 3.369256 4.163682 34 H 4.479265 3.732663 3.827615 2.795287 2.180166 35 H 6.035851 6.692016 6.195918 5.450901 3.885735 36 H 5.947995 5.250823 2.899896 2.193614 2.666094 37 H 9.653506 7.905127 6.556428 5.676224 6.790747 38 H 11.473023 9.843372 8.175116 7.340161 8.366430 39 H 13.633145 12.115718 10.247171 9.440240 10.354456 40 H 12.455264 11.502728 9.154368 8.424732 8.937766 41 H 10.015820 9.048032 6.724775 5.945217 6.499973 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769078 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538915 4.671887 4.971232 4.254828 2.987007 22 C 4.474719 5.641983 6.060796 5.459847 4.277187 23 C 6.408363 7.592678 8.189990 7.755534 6.643751 24 C 6.517562 7.594726 7.959690 7.358779 6.286144 25 C 7.820586 8.806839 9.050457 8.391013 7.397353 26 C 8.938059 9.958847 10.296413 9.707905 8.707708 27 C 10.162488 11.119401 11.365116 10.734039 9.790835 28 C 10.402674 11.258922 11.333002 10.608557 9.745577 29 C 9.466574 10.260249 10.219280 9.422571 8.599480 30 C 8.142517 8.994661 9.022567 8.242515 7.350122 31 C 11.761752 12.569325 12.581605 11.838763 11.028555 32 H 4.991599 5.228974 5.482445 5.380886 5.081685 33 H 4.291660 5.436357 6.344418 6.226957 5.233998 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843334 3.890895 2.681398 37 H 7.263543 8.452237 9.128731 8.766445 7.671524 38 H 8.980455 10.069305 10.546054 10.045953 9.003870 39 H 11.042408 12.022508 12.328951 11.741175 10.787889 40 H 9.885420 10.581956 10.399933 9.539187 8.805969 41 H 7.480648 8.266128 8.179950 7.324971 6.469238 42 H 4.063395 5.019998 5.105654 4.178575 2.922635 43 H 4.456360 5.692587 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730216 3.019366 2.507698 1.400912 27 C 7.222874 5.986599 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421082 30 C 5.104431 4.161588 3.792770 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596849 7.812233 9.863204 10.017688 11.360723 33 H 4.654356 5.288863 6.638595 7.237688 8.683236 34 H 3.870426 4.582639 6.218841 6.559050 7.926903 35 H 6.000510 7.045093 9.117846 8.853711 9.880125 36 H 1.085194 2.090698 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210313 4.846663 2.714177 2.746279 2.166531 39 H 8.159176 6.876607 5.058825 4.653252 3.404733 40 H 6.950267 6.187130 5.913882 4.624604 3.405423 41 H 4.471483 3.770237 4.065595 2.666618 2.148207 42 H 2.699242 3.903703 6.116554 5.923467 7.116792 43 H 2.778300 3.507890 5.245297 5.415558 6.729257 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715933 2.449944 1.429735 2.452040 3.716600 32 H 12.502044 13.750759 13.965155 12.959521 11.631007 33 H 9.539224 10.890028 11.444714 10.749481 9.379875 34 H 8.928897 10.209132 10.590508 9.768195 8.424139 35 H 11.120478 12.141332 12.055463 10.926474 9.786661 36 H 6.254570 7.324994 7.311834 6.218241 4.919963 37 H 2.887105 4.220479 5.268554 5.306238 4.316676 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409747 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322991 9.471824 9.578286 8.555822 7.269472 43 H 7.741905 8.990979 9.345488 8.531639 7.206640 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863402 4.163150 0.000000 34 H 11.976612 5.207885 3.833239 0.000000 35 H 13.259128 6.136641 7.331235 4.263732 0.000000 36 H 8.628512 6.780577 5.431962 4.510082 5.818979 37 H 6.600411 10.705364 7.251571 6.964304 10.039978 38 H 4.577451 12.506195 9.271479 8.840968 11.399320 39 H 2.671262 14.638914 11.610166 11.020552 13.105576 40 H 2.674189 13.298601 11.376398 10.287835 11.048658 41 H 4.595639 10.878350 8.946776 7.876824 8.932109 42 H 10.900770 4.582655 3.831870 4.532572 6.144572 43 H 10.719470 5.131384 2.764342 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611533 2.214943 0.000000 39 H 8.327159 4.663532 2.452277 0.000000 40 H 6.540514 6.331596 4.959713 4.304059 0.000000 41 H 4.107982 4.799471 4.300900 4.958593 2.480097 42 H 2.674047 7.092489 8.497848 10.406813 8.890740 43 H 3.320305 6.076499 7.705916 9.815248 9.060320 41 42 43 41 H 0.000000 42 H 6.525496 0.000000 43 H 6.688719 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169515 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940448158 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000042 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2154. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2079 677. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2436 2003. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000810 0.000000110 0.000000261 2 9 -0.000001199 -0.000001366 0.000000574 3 9 -0.000001242 0.000000013 -0.000000446 4 8 0.000000054 -0.000000030 0.000000066 5 1 0.000000129 -0.000000321 0.000000290 6 7 -0.000000771 0.000000302 -0.000000514 7 7 -0.000001183 0.000000347 -0.000000694 8 7 -0.000000649 0.000000379 -0.000000561 9 7 0.000000361 0.000000124 0.000000068 10 7 0.000001588 0.000000332 0.000000355 11 6 -0.000001197 0.000000251 -0.000000651 12 6 -0.000000457 0.000000346 -0.000000452 13 6 -0.000000472 0.000000452 -0.000000503 14 6 -0.000000384 0.000000035 -0.000000150 15 6 -0.000000782 -0.000000360 -0.000000045 16 6 -0.000000730 -0.000000688 0.000000281 17 6 -0.000001196 -0.000000983 0.000000338 18 6 -0.000001646 -0.000001043 0.000000185 19 6 -0.000001625 -0.000000642 -0.000000082 20 6 -0.000001183 -0.000000406 -0.000000208 21 6 -0.000000152 0.000000067 -0.000000111 22 6 0.000000330 0.000000070 0.000000023 23 6 0.000001218 0.000000147 0.000000306 24 6 0.000000855 0.000000164 0.000000198 25 6 0.000001023 0.000000196 0.000000232 26 6 0.000001531 0.000000256 0.000000364 27 6 0.000001662 0.000000309 0.000000420 28 6 0.000001315 0.000000264 0.000000303 29 6 0.000000821 0.000000205 0.000000174 30 6 0.000000686 0.000000160 0.000000119 31 6 0.000001493 0.000000283 0.000000275 32 1 -0.000001566 0.000000219 -0.000000750 33 1 -0.000000038 0.000000402 -0.000000319 34 1 -0.000000470 -0.000000700 0.000000367 35 1 -0.000001894 -0.000001319 0.000000297 36 1 -0.000000468 0.000000093 -0.000000245 37 1 0.000001579 0.000000179 0.000000446 38 1 0.000001808 0.000000283 0.000000478 39 1 0.000002070 0.000000336 0.000000514 40 1 0.000000543 0.000000185 0.000000055 41 1 0.000000286 0.000000131 0.000000011 42 1 -0.000000744 0.000000528 -0.000000692 43 1 -0.000000116 0.000000690 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002070 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000014 Search for a local minimum. Step number 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= -7.73D-12 DEPred=-5.72D-12 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-4.58109158D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 -0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 -0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 -0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 -0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94746 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 0.00000 0.00000 0.00000 0.00000 1.29464 D8 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-0.00000 -0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09827 -0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 -0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 -0.00001 -0.00001 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 -3.08219 -0.00000 0.00000 -0.00005 -0.00005 -3.08223 D80 0.05958 -0.00000 0.00000 -0.00005 -0.00005 0.05954 D81 0.07058 -0.00000 0.00000 -0.00005 -0.00005 0.07053 D82 -3.07084 -0.00000 0.00000 -0.00005 -0.00005 -3.07089 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D85 0.00256 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00001 -0.00001 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13915 D88 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 0.00000 0.00000 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.195545D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196455 5.350187 7.723162 2 9 0 -0.349439 7.412021 1.489275 3 9 0 2.971394 10.154755 4.811133 4 8 0 2.745322 5.923761 5.047995 5 1 0 1.798634 5.737163 4.995730 6 7 0 5.143338 6.097619 1.608027 7 7 0 4.904022 8.155726 2.515010 8 7 0 4.750550 7.200114 3.456645 9 7 0 1.891742 7.720057 8.748354 10 7 0 -0.117105 9.163173 15.934884 11 6 0 5.137806 7.444180 1.428355 12 6 0 4.891394 5.983102 2.897807 13 6 0 4.430259 7.545459 4.817260 14 6 0 2.935066 7.315247 5.140264 15 6 0 2.024675 8.095434 4.133447 16 6 0 1.202128 7.392409 3.247967 17 6 0 0.435212 8.101036 2.335400 18 6 0 0.406687 9.497938 2.326271 19 6 0 1.253110 10.175409 3.178922 20 6 0 2.059715 9.487337 4.041068 21 6 0 2.584430 7.837525 6.475201 22 6 0 2.216609 7.116234 7.597412 23 6 0 1.753643 5.498227 9.345099 24 6 0 1.639257 6.840775 9.727414 25 6 0 1.264653 7.316666 11.067937 26 6 0 1.062196 6.429261 12.132867 27 6 0 0.706582 6.900056 13.386407 28 6 0 0.548776 8.276652 13.592380 29 6 0 0.751125 9.173230 12.534598 30 6 0 1.106031 8.692035 11.285538 31 6 0 0.181527 8.766094 14.884555 32 1 0 5.317184 7.915514 0.471503 33 1 0 4.802895 5.067309 3.464002 34 1 0 1.185822 6.309763 3.205639 35 1 0 -0.324372 9.998841 1.692553 36 1 0 2.602152 8.914918 6.603878 37 1 0 1.589029 4.616058 9.948806 38 1 0 1.185010 5.360337 11.995456 39 1 0 0.551828 6.208741 14.207457 40 1 0 0.628658 10.238494 12.697456 41 1 0 1.264261 9.377138 10.460280 42 1 0 4.686266 8.593318 4.959626 43 1 0 5.020475 6.926682 5.497960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042307 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783324 4.440112 4.574337 0.966317 0.000000 6 N 6.829176 5.649102 5.606923 4.196914 4.774254 7 N 6.505907 5.404080 3.606016 4.007202 4.652618 8 N 5.305545 5.470406 3.705393 2.860492 3.636319 9 N 2.600030 7.603420 4.753431 4.200944 4.245317 10 N 9.344721 14.553217 11.587057 11.713736 11.622077 11 C 7.256787 5.487677 4.846003 4.597548 5.175919 12 C 5.563033 5.611783 4.974928 3.038496 3.745255 13 C 4.272396 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521124 16 C 5.018638 2.345366 3.633778 2.788992 2.479987 17 C 6.300566 1.344003 4.096247 4.175561 3.811059 18 C 7.038007 2.371358 3.630932 5.064755 4.817360 19 C 6.694983 3.613777 2.370029 4.878180 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800698 2.878961 2.392759 2.686602 22 C 1.770633 6.631849 4.191141 2.863748 2.974102 23 C 1.687803 8.354611 6.612338 4.430531 4.356159 24 C 2.559170 8.494008 6.076748 4.895023 4.861295 25 C 3.990340 9.714172 7.079217 6.353917 6.296956 26 C 4.679364 10.781678 8.433987 7.299579 7.208333 27 C 6.057571 11.954875 9.447633 8.639371 8.540981 28 C 6.762157 12.167149 9.300895 9.130576 9.050609 29 C 6.313046 11.238872 8.095980 8.401493 8.350949 30 C 5.004747 9.986170 6.894711 7.018372 6.983741 31 C 8.186202 13.474010 10.544456 10.555084 10.467966 32 H 8.300989 5.779272 5.417502 5.614787 6.131398 33 H 5.001400 5.995312 5.572367 2.734256 3.438093 34 H 4.727598 2.553019 4.533193 2.444446 1.976825 35 H 8.020773 2.594916 4.540035 6.106414 5.794828 36 H 3.758283 6.093419 2.210763 3.374654 3.651014 37 H 2.421034 9.118045 7.680090 5.202408 5.082693 38 H 4.390401 10.814055 8.819984 7.142775 7.036668 39 H 6.744479 12.806730 10.474552 9.422758 9.307675 40 H 7.148226 11.600385 8.227364 9.033905 8.997077 41 H 4.957534 9.324411 5.952466 6.588792 6.587585 42 H 4.934997 6.228733 2.323989 3.301758 4.061691 43 H 3.925805 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036995 0.000000 10 N 15.566911 14.363833 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524446 12 C 1.319137 2.206125 1.346571 6.800281 14.323522 13 C 3.592200 2.428422 1.439835 4.682740 12.120110 14 C 4.340021 3.387500 2.478672 3.777659 11.369010 15 C 4.482752 3.303576 2.947890 4.632056 12.041645 16 C 4.460831 3.850181 3.559750 5.553123 12.877649 17 C 5.168094 4.472753 4.548736 6.587306 13.652075 18 C 5.874854 4.697146 5.042508 6.827107 13.622803 19 C 5.850637 4.224814 4.600174 6.120063 12.869214 20 C 5.188314 3.491722 3.579600 5.030908 12.095722 21 C 5.767553 4.600530 3.769623 2.379251 9.926793 22 C 6.743593 5.842392 4.855291 1.339705 8.896607 23 C 8.468269 7.977300 6.822886 2.304714 7.768964 24 C 8.874418 8.025370 7.009409 1.339942 6.856459 25 C 10.296609 9.332823 8.372385 2.436479 5.385724 26 C 11.293271 10.499690 9.459123 3.716078 4.829116 27 C 12.611857 11.721028 10.725852 4.856804 3.506407 28 C 13.018560 11.903399 11.024834 5.057464 2.591648 29 C 12.171313 10.893760 10.114239 4.212880 3.509397 30 C 10.802085 9.572592 8.763556 2.828318 4.830575 31 C 14.422431 13.254439 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437892 33 H 2.149903 3.232512 2.133460 6.590619 14.018039 34 H 4.273090 4.208273 3.682800 5.762720 13.110044 35 H 6.717330 5.604428 6.058030 7.738756 14.268331 36 H 6.273223 4.753296 4.178666 2.555611 9.722328 37 H 9.186769 8.875796 7.669467 3.341785 7.708454 38 H 11.140495 10.560498 9.434467 4.075712 5.628158 39 H 13.410442 12.627180 11.584130 5.820761 3.487140 40 H 12.669042 11.238277 10.564769 4.851115 3.491907 41 H 10.206119 8.824230 8.120625 2.463806 5.650243 42 H 4.203646 2.493000 2.050390 4.788153 11.993890 43 H 3.979199 3.228329 2.077160 4.580772 11.845927 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260436 1.546910 0.000000 15 C 4.175313 3.769195 2.560646 1.565626 0.000000 16 C 4.336269 3.964775 3.592622 2.567064 1.398178 17 C 4.834106 4.965834 4.735894 3.838490 2.399875 18 C 5.235233 5.726546 5.119212 4.367540 2.801926 19 C 5.061122 5.558019 4.437912 3.854396 2.415104 20 C 4.524976 4.648130 3.161146 2.586977 1.395405 21 C 5.669666 4.643137 2.498230 1.475729 2.421499 22 C 6.833608 5.524921 3.579626 2.567754 3.604820 23 C 8.826898 7.186666 5.644179 4.730535 5.829259 24 C 9.026534 7.612853 5.691738 4.790218 5.745884 25 C 10.389375 9.037846 7.010304 6.158537 7.019349 26 C 11.499011 10.007405 8.130674 7.293087 8.227590 27 C 12.764280 11.329792 9.365500 8.552041 9.422504 28 C 13.027498 11.768288 9.623060 8.834984 9.575100 29 C 12.065704 10.962959 8.703044 7.930817 8.565215 30 C 10.722705 9.592774 7.362319 6.557842 7.235485 31 C 14.400745 13.176115 10.995094 10.229278 10.928555 32 H 1.081618 3.130889 4.450751 5.275618 4.927760 33 H 3.147307 1.080318 2.848051 3.369254 4.163677 34 H 4.479265 3.732658 3.827615 2.795287 2.180165 35 H 6.035849 6.692011 6.195917 5.450901 3.885735 36 H 5.947996 5.250822 2.899896 2.193614 2.666095 37 H 9.653506 7.905126 6.556428 5.676223 6.790747 38 H 11.473039 9.843391 8.175139 7.340165 8.366420 39 H 13.633157 12.115731 10.247187 9.440242 10.354447 40 H 12.455250 11.502713 9.154348 8.424728 8.937775 41 H 10.015805 9.048015 6.724750 5.945212 6.499986 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671888 4.971233 4.254829 2.987007 22 C 4.474719 5.641984 6.060797 5.459847 4.277187 23 C 6.408363 7.592678 8.189989 7.755534 6.643751 24 C 6.517562 7.594725 7.959690 7.358780 6.286144 25 C 7.820586 8.806839 9.050457 8.391013 7.397353 26 C 8.938047 9.958831 10.296398 9.707894 8.707703 27 C 10.162477 11.119387 11.365102 10.734029 9.790831 28 C 10.402674 11.258923 11.333002 10.608556 9.745576 29 C 9.466585 10.260265 10.219296 9.422580 8.599484 30 C 8.142531 8.994679 9.022584 8.242527 7.350127 31 C 11.761752 12.569326 12.581605 11.838762 11.028553 32 H 4.991601 5.228976 5.482446 5.380887 5.081686 33 H 4.291653 5.436350 6.344412 6.226952 5.233994 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843336 3.890896 2.681399 37 H 7.263544 8.452238 9.128731 8.766445 7.671524 38 H 8.980433 10.069276 10.546027 10.045936 9.003863 39 H 11.042390 12.022484 12.328928 11.741160 10.787882 40 H 9.885439 10.581983 10.399960 9.539204 8.805976 41 H 7.480673 8.266162 8.179983 7.324994 6.469249 42 H 4.063394 5.019997 5.105653 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025744 4.730218 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403821 3.776457 2.420808 28 C 7.415588 6.329919 5.216392 4.264839 2.794077 29 C 6.470039 5.545690 4.968258 3.756249 2.421082 30 C 5.104428 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620882 5.694553 4.223811 32 H 6.596849 7.812234 9.863205 10.017689 11.360723 33 H 4.654354 5.288861 6.638594 7.237688 8.683236 34 H 3.870426 4.582640 6.218841 6.559049 7.926903 35 H 6.000512 7.045095 9.117847 8.853711 9.880126 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210318 4.846666 2.714176 2.746280 2.166531 39 H 8.159178 6.876608 5.058826 4.653252 3.404733 40 H 6.950263 6.187128 5.913884 4.624603 3.405423 41 H 4.471477 3.770235 4.065597 2.666618 2.148207 42 H 2.699242 3.903703 6.116555 5.923468 7.116793 43 H 2.778300 3.507890 5.245298 5.415560 6.729259 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502052 13.750766 13.965155 12.959514 11.630999 33 H 9.539234 10.890036 11.444713 10.749472 9.379865 34 H 8.928884 10.209121 10.590508 9.768207 8.424153 35 H 11.120460 12.141316 12.055464 10.926493 9.786682 36 H 6.254572 7.324995 7.311832 6.218236 4.919958 37 H 2.887105 4.220481 5.268558 5.306242 4.316680 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323006 9.471836 9.578285 8.555807 7.269456 43 H 7.741924 8.990994 9.345488 8.531623 7.206622 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863401 4.163150 0.000000 34 H 11.976612 5.207887 3.833232 0.000000 35 H 13.259129 6.136641 7.331228 4.263732 0.000000 36 H 8.628510 6.780578 5.431960 4.510083 5.818981 37 H 6.600414 10.705365 7.251569 6.964303 10.039979 38 H 4.577450 12.506210 9.271498 8.840945 11.399288 39 H 2.671262 14.638925 11.610180 11.020533 13.105549 40 H 2.674189 13.298588 11.376383 10.287854 11.048691 41 H 4.595639 10.878336 8.946758 7.876850 8.932150 42 H 10.900768 4.582654 3.831871 4.532571 6.144571 43 H 10.719469 5.131384 2.764344 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611539 2.214940 0.000000 39 H 8.327162 4.663532 2.452276 0.000000 40 H 6.540506 6.331601 4.959713 4.304058 0.000000 41 H 4.107972 4.799475 4.300900 4.958593 2.480097 42 H 2.674047 7.092488 8.497875 10.406833 8.890715 43 H 3.320305 6.076498 7.705951 9.815273 9.060292 41 42 43 41 H 0.000000 42 H 6.525465 0.000000 43 H 6.688684 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940913147 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000040 -0.000023 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1696 176. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3243 1791. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000881 0.000000092 0.000000243 2 9 -0.000001177 -0.000001335 0.000000605 3 9 -0.000001215 0.000000018 -0.000000474 4 8 0.000000081 -0.000000032 0.000000042 5 1 0.000000097 -0.000000323 0.000000288 6 7 -0.000000765 0.000000300 -0.000000508 7 7 -0.000001160 0.000000307 -0.000000691 8 7 -0.000000694 0.000000384 -0.000000523 9 7 0.000000395 0.000000129 0.000000035 10 7 0.000001596 0.000000329 0.000000346 11 6 -0.000001216 0.000000272 -0.000000678 12 6 -0.000000423 0.000000368 -0.000000451 13 6 -0.000000467 0.000000429 -0.000000513 14 6 -0.000000271 0.000000031 -0.000000159 15 6 -0.000000783 -0.000000363 -0.000000003 16 6 -0.000000807 -0.000000691 0.000000221 17 6 -0.000001190 -0.000001039 0.000000340 18 6 -0.000001586 -0.000001027 0.000000187 19 6 -0.000001624 -0.000000688 -0.000000095 20 6 -0.000001261 -0.000000337 -0.000000174 21 6 -0.000000189 0.000000085 -0.000000135 22 6 0.000000266 0.000000106 0.000000053 23 6 0.000001137 0.000000155 0.000000337 24 6 0.000000875 0.000000133 0.000000202 25 6 0.000001036 0.000000195 0.000000237 26 6 0.000001533 0.000000251 0.000000402 27 6 0.000001690 0.000000309 0.000000406 28 6 0.000001318 0.000000273 0.000000314 29 6 0.000000806 0.000000189 0.000000155 30 6 0.000000662 0.000000193 0.000000124 31 6 0.000001472 0.000000288 0.000000290 32 1 -0.000001566 0.000000217 -0.000000758 33 1 -0.000000041 0.000000394 -0.000000321 34 1 -0.000000465 -0.000000700 0.000000362 35 1 -0.000001909 -0.000001317 0.000000305 36 1 -0.000000457 0.000000100 -0.000000249 37 1 0.000001571 0.000000169 0.000000469 38 1 0.000001828 0.000000271 0.000000463 39 1 0.000002076 0.000000334 0.000000518 40 1 0.000000535 0.000000189 0.000000051 41 1 0.000000279 0.000000127 0.000000001 42 1 -0.000000739 0.000000531 -0.000000684 43 1 -0.000000132 0.000000685 -0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000723 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 128 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= -1.36D-11 DEPred=-5.20D-12 R= 2.63D+00 Trust test= 2.63D+00 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.48521991D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 -0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 -0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 -0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 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2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 -0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 -0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 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0.00000 0.00000 0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 0.00000 0.00000 0.00000 0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 0.00000 0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 0.00000 0.00000 0.00000 0.00000 -0.92082 D36 -0.95883 -0.00000 0.00000 0.00000 0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 -0.00000 -0.00000 -3.07158 D38 1.16781 0.00000 0.00000 0.00000 0.00000 1.16781 D39 -0.04701 0.00000 0.00000 0.00000 0.00000 -0.04701 D40 -3.12787 0.00000 0.00000 0.00000 0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 0.00000 0.00000 1.99656 D42 -1.08430 -0.00000 0.00000 0.00000 0.00000 -1.08429 D43 -2.17980 0.00000 0.00000 0.00000 0.00000 -2.17980 D44 1.02253 0.00000 0.00000 0.00000 0.00000 1.02253 D45 0.09482 0.00000 0.00000 -0.00000 -0.00000 0.09482 D46 -3.03372 0.00000 0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96088 0.00000 0.00000 -0.00000 -0.00000 -1.96088 D48 1.19377 0.00000 0.00000 -0.00000 -0.00000 1.19377 D49 2.22410 0.00000 0.00000 -0.00000 -0.00000 2.22410 D50 -0.90444 0.00000 0.00000 -0.00000 -0.00000 -0.90444 D51 -3.10619 0.00000 0.00000 0.00000 0.00000 -3.10619 D52 -0.03186 0.00000 0.00000 -0.00000 -0.00000 -0.03186 D53 -0.02331 0.00000 0.00000 0.00000 0.00000 -0.02331 D54 3.05102 0.00000 0.00000 -0.00000 -0.00000 3.05102 D55 0.06023 0.00000 0.00000 0.00000 0.00000 0.06023 D56 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 0.00000 0.00000 0.00000 0.00000 -3.02156 D58 0.07757 -0.00000 0.00000 0.00000 0.00000 0.07757 D59 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 0.00000 0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 0.00000 0.00000 0.00000 0.00000 0.06313 D62 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D63 -3.10828 -0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09827 D65 0.09524 -0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 -0.00000 0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 0.00000 0.00000 0.00000 0.00000 0.08472 D72 -3.11445 0.00000 0.00000 -0.00000 -0.00000 -3.11445 D73 -3.06971 0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01430 0.00000 0.00000 -0.00000 -0.00000 0.01430 D75 0.00585 0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 0.00000 0.00000 0.00000 0.00000 -3.12784 D78 0.00313 0.00000 0.00000 0.00000 0.00000 0.00314 D79 -3.08223 0.00000 0.00000 0.00002 0.00002 -3.08221 D80 0.05954 0.00000 0.00000 0.00002 0.00002 0.05956 D81 0.07053 0.00000 0.00000 0.00002 0.00002 0.07055 D82 -3.07089 0.00000 0.00000 0.00002 0.00002 -3.07086 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00256 D86 -3.13376 0.00000 0.00000 0.00000 0.00000 -3.13376 D87 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.315277D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196449 5.350186 7.723160 2 9 0 -0.349441 7.412033 1.489277 3 9 0 2.971404 10.154754 4.811134 4 8 0 2.745319 5.923761 5.047994 5 1 0 1.798631 5.737166 4.995729 6 7 0 5.143336 6.097613 1.608026 7 7 0 4.904023 8.155720 2.515009 8 7 0 4.750551 7.200109 3.456644 9 7 0 1.891742 7.720057 8.748353 10 7 0 -0.117107 9.163172 15.934883 11 6 0 5.137805 7.444175 1.428354 12 6 0 4.891393 5.983097 2.897806 13 6 0 4.430260 7.545454 4.817260 14 6 0 2.935067 7.315246 5.140264 15 6 0 2.024677 8.095436 4.133448 16 6 0 1.202128 7.392415 3.247968 17 6 0 0.435213 8.101044 2.335402 18 6 0 0.406692 9.497947 2.326274 19 6 0 1.253119 10.175415 3.178925 20 6 0 2.059721 9.487340 4.041070 21 6 0 2.584432 7.837524 6.475201 22 6 0 2.216608 7.116234 7.597411 23 6 0 1.753636 5.498227 9.345097 24 6 0 1.639256 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062219 6.429262 12.132872 27 6 0 0.706605 6.900058 13.386412 28 6 0 0.548775 8.276652 13.592379 29 6 0 0.751100 9.173228 12.534591 30 6 0 1.106007 8.692034 11.285531 31 6 0 0.181526 8.766094 14.884554 32 1 0 5.317183 7.915508 0.471502 33 1 0 4.802894 5.067303 3.464001 34 1 0 1.185818 6.309769 3.205639 35 1 0 -0.324366 9.998853 1.692558 36 1 0 2.602157 8.914917 6.603879 37 1 0 1.589018 4.616059 9.948804 38 1 0 1.185054 5.360340 11.995466 39 1 0 0.551870 6.208744 14.207467 40 1 0 0.628614 10.238491 12.697445 41 1 0 1.264218 9.377136 10.460269 42 1 0 4.686271 8.593311 4.959626 43 1 0 5.020474 6.926674 5.497959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042305 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783324 4.440112 4.574337 0.966317 0.000000 6 N 6.829177 5.649106 5.606923 4.196914 4.774254 7 N 6.505906 5.404080 3.606015 4.007201 4.652616 8 N 5.305545 5.470408 3.705393 2.860492 3.636319 9 N 2.600030 7.603418 4.753432 4.200944 4.245317 10 N 9.344720 14.553213 11.587059 11.713737 11.622077 11 C 7.256787 5.487678 4.846002 4.597547 5.175918 12 C 5.563034 5.611787 4.974928 3.038497 3.745256 13 C 4.272396 5.825702 2.989439 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522382 3.618717 2.365658 2.464121 2.521124 16 C 5.018637 2.345366 3.633778 2.788992 2.479987 17 C 6.300565 1.344003 4.096247 4.175561 3.811059 18 C 7.038006 2.371358 3.630932 5.064755 4.817360 19 C 6.694982 3.613777 2.370029 4.878180 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800697 2.878962 2.392759 2.686602 22 C 1.770633 6.631847 4.191141 2.863748 2.974102 23 C 1.687803 8.354609 6.612339 4.430532 4.356159 24 C 2.559170 8.494005 6.076748 4.895024 4.861295 25 C 3.990340 9.714169 7.079217 6.353917 6.296956 26 C 4.679363 10.781685 8.433986 7.299580 7.208337 27 C 6.057570 11.954881 9.447633 8.639371 8.540984 28 C 6.762156 12.167146 9.300896 9.130576 9.050609 29 C 6.313046 11.238859 8.095983 8.401493 8.350945 30 C 5.004747 9.986156 6.894714 7.018372 6.983737 31 C 8.186202 13.474006 10.544458 10.555085 10.467965 32 H 8.300989 5.779272 5.417500 5.614786 6.131396 33 H 5.001402 5.995319 5.572368 2.734258 3.438096 34 H 4.727597 2.553018 4.533193 2.444446 1.976825 35 H 8.020771 2.594916 4.540035 6.106414 5.794828 36 H 3.758284 6.093417 2.210763 3.374654 3.651014 37 H 2.421034 9.118042 7.680090 5.202409 5.082693 38 H 4.390401 10.814070 8.819982 7.142775 7.036675 39 H 6.744479 12.806741 10.474551 9.422759 9.307680 40 H 7.148226 11.600365 8.227368 9.033905 8.997072 41 H 4.957534 9.324388 5.952470 6.588792 6.587577 42 H 4.934997 6.228734 2.323989 3.301758 4.061691 43 H 3.925806 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036996 0.000000 10 N 15.566912 14.363834 13.537140 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524447 12 C 1.319137 2.206125 1.346571 6.800282 14.323524 13 C 3.592200 2.428422 1.439835 4.682740 12.120112 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482754 3.303575 2.947891 4.632055 12.041644 16 C 4.460834 3.850181 3.559752 5.553121 12.877646 17 C 5.168098 4.472752 4.548737 6.587304 13.652072 18 C 5.874857 4.697145 5.042510 6.827105 13.622800 19 C 5.850640 4.224814 4.600175 6.120061 12.869212 20 C 5.188316 3.491722 3.579601 5.030907 12.095721 21 C 5.767553 4.600529 3.769623 2.379251 9.926794 22 C 6.743594 5.842392 4.855291 1.339705 8.896607 23 C 8.468270 7.977300 6.822886 2.304714 7.768963 24 C 8.874419 8.025369 7.009409 1.339942 6.856458 25 C 10.296610 9.332823 8.372385 2.436479 5.385724 26 C 11.293268 10.499686 9.459119 3.716077 4.829116 27 C 12.611855 11.721024 10.725849 4.856804 3.506407 28 C 13.018561 11.903400 11.024835 5.057465 2.591648 29 C 12.171317 10.893765 10.114244 4.212881 3.509397 30 C 10.802090 9.572597 8.763562 2.828319 4.830575 31 C 14.422432 13.254440 12.406669 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590621 14.018040 34 H 4.273093 4.208272 3.682802 5.762718 13.110041 35 H 6.717334 5.604428 6.058032 7.738752 14.268327 36 H 6.273223 4.753295 4.178666 2.555611 9.722329 37 H 9.186771 8.875797 7.669468 3.341785 7.708452 38 H 11.140488 10.560490 9.434458 4.075710 5.628158 39 H 13.410437 12.627174 11.584123 5.820760 3.487140 40 H 12.669049 11.238285 10.564778 4.851116 3.491907 41 H 10.206127 8.824239 8.120636 2.463808 5.650243 42 H 4.203646 2.493001 2.050390 4.788154 11.993892 43 H 3.979198 3.228329 2.077160 4.580773 11.845929 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769197 2.560646 1.565626 0.000000 16 C 4.336269 3.964779 3.592622 2.567064 1.398178 17 C 4.834107 4.965838 4.735895 3.838490 2.399875 18 C 5.235234 5.726549 5.119212 4.367540 2.801926 19 C 5.061123 5.558022 4.437912 3.854396 2.415104 20 C 4.524976 4.648132 3.161146 2.586977 1.395406 21 C 5.669665 4.643137 2.498231 1.475729 2.421498 22 C 6.833608 5.524922 3.579627 2.567754 3.604819 23 C 8.826898 7.186667 5.644180 4.730535 5.829258 24 C 9.026534 7.612854 5.691738 4.790218 5.745883 25 C 10.389375 9.037847 7.010305 6.158537 7.019348 26 C 11.499007 10.007401 8.130669 7.293086 8.227591 27 C 12.764277 11.329789 9.365496 8.552040 9.422505 28 C 13.027499 11.768289 9.623061 8.834984 9.575099 29 C 12.065708 10.962965 8.703050 7.930819 8.565212 30 C 10.722709 9.592779 7.362326 6.557844 7.235481 31 C 14.400746 13.176117 10.995095 10.229279 10.928554 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369255 4.163681 34 H 4.479266 3.732662 3.827616 2.795287 2.180166 35 H 6.035851 6.692015 6.195918 5.450901 3.885735 36 H 5.947995 5.250823 2.899896 2.193614 2.666095 37 H 9.653507 7.905128 6.556429 5.676224 6.790746 38 H 11.473032 9.843383 8.175129 7.340163 8.366424 39 H 13.633151 12.115725 10.247180 9.440241 10.354450 40 H 12.455257 11.502721 9.154359 8.424730 8.937770 41 H 10.015813 9.048024 6.724763 5.945215 6.499978 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769078 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538915 4.671887 4.971232 4.254828 2.987007 22 C 4.474718 5.641982 6.060795 5.459846 4.277186 23 C 6.408361 7.592676 8.189987 7.755532 6.643750 24 C 6.517560 7.594723 7.959688 7.358778 6.286143 25 C 7.820585 8.806836 9.050455 8.391011 7.397352 26 C 8.938051 9.958836 10.296403 9.707897 8.707705 27 C 10.162481 11.119391 11.365106 10.734032 9.790832 28 C 10.402672 11.258920 11.332999 10.608554 9.745576 29 C 9.466578 10.260255 10.219285 9.422573 8.599481 30 C 8.142522 8.994668 9.022573 8.242519 7.350123 31 C 11.761750 12.569323 12.581602 11.838760 11.028553 32 H 4.991600 5.228975 5.482446 5.380887 5.081685 33 H 4.291658 5.436355 6.344416 6.226956 5.233997 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843335 3.890895 2.681398 37 H 7.263542 8.452235 9.128729 8.766443 7.671523 38 H 8.980442 10.069288 10.546037 10.045943 9.003865 39 H 11.042397 12.022493 12.328937 11.741165 10.787884 40 H 9.885428 10.581967 10.399944 9.539193 8.805971 41 H 7.480659 8.266143 8.179964 7.324980 6.469242 42 H 4.063395 5.019998 5.105654 4.178574 2.922635 43 H 4.456360 5.692587 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025743 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470040 5.545691 4.968257 3.756249 2.421082 30 C 5.104430 4.161587 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863205 10.017689 11.360723 33 H 4.654355 5.288863 6.638596 7.237689 8.683238 34 H 3.870426 4.582638 6.218840 6.559048 7.926901 35 H 6.000510 7.045092 9.117844 8.853708 9.880122 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941249 38 H 6.210316 4.846664 2.714176 2.746280 2.166531 39 H 8.159177 6.876607 5.058826 4.653252 3.404733 40 H 6.950265 6.187129 5.913883 4.624603 3.405423 41 H 4.471480 3.770236 4.065596 2.666618 2.148207 42 H 2.699242 3.903704 6.116555 5.923468 7.116793 43 H 2.778300 3.507891 5.245299 5.415561 6.729259 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502048 13.750763 13.965155 12.959518 11.631003 33 H 9.539230 10.890033 11.444715 10.749477 9.379871 34 H 8.928889 10.209125 10.590506 9.768200 8.424145 35 H 11.120466 12.141320 12.055459 10.926480 9.786668 36 H 6.254571 7.324994 7.311833 6.218239 4.919961 37 H 2.887105 4.220480 5.268556 5.306240 4.316678 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322999 9.471831 9.578286 8.555815 7.269464 43 H 7.741917 8.990988 9.345489 8.531633 7.206632 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863403 4.163150 0.000000 34 H 11.976610 5.207887 3.833238 0.000000 35 H 13.259125 6.136642 7.331233 4.263732 0.000000 36 H 8.628511 6.780577 5.431961 4.510082 5.818980 37 H 6.600413 10.705365 7.251572 6.964302 10.039975 38 H 4.577451 12.506203 9.271490 8.840954 11.399301 39 H 2.671262 14.638920 11.610175 11.020541 13.105558 40 H 2.674189 13.298594 11.376392 10.287843 11.048671 41 H 4.595639 10.878343 8.946768 7.876836 8.932127 42 H 10.900770 4.582655 3.831870 4.532572 6.144572 43 H 10.719471 5.131384 2.764342 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611536 2.214941 0.000000 39 H 8.327161 4.663532 2.452276 0.000000 40 H 6.540510 6.331599 4.959713 4.304058 0.000000 41 H 4.107977 4.799473 4.300900 4.958593 2.480097 42 H 2.674047 7.092490 8.497862 10.406824 8.890728 43 H 3.320305 6.076500 7.705936 9.815262 9.060307 41 42 43 41 H 0.000000 42 H 6.525481 0.000000 43 H 6.688702 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169515 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940826194 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000020 0.000011 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2682. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2172 420. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1385. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2436 2003. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000832 0.000000106 0.000000245 2 9 -0.000001186 -0.000001351 0.000000589 3 9 -0.000001261 -0.000000009 -0.000000476 4 8 0.000000061 -0.000000041 0.000000055 5 1 0.000000120 -0.000000317 0.000000290 6 7 -0.000000772 0.000000285 -0.000000510 7 7 -0.000001174 0.000000337 -0.000000685 8 7 -0.000000667 0.000000375 -0.000000559 9 7 0.000000374 0.000000119 0.000000058 10 7 0.000001589 0.000000332 0.000000355 11 6 -0.000001204 0.000000271 -0.000000657 12 6 -0.000000444 0.000000357 -0.000000443 13 6 -0.000000459 0.000000446 -0.000000515 14 6 -0.000000346 0.000000023 -0.000000126 15 6 -0.000000776 -0.000000326 -0.000000031 16 6 -0.000000772 -0.000000700 0.000000241 17 6 -0.000001209 -0.000001031 0.000000329 18 6 -0.000001629 -0.000001035 0.000000182 19 6 -0.000001596 -0.000000668 -0.000000053 20 6 -0.000001183 -0.000000344 -0.000000189 21 6 -0.000000169 0.000000071 -0.000000108 22 6 0.000000314 0.000000086 0.000000026 23 6 0.000001195 0.000000153 0.000000317 24 6 0.000000860 0.000000166 0.000000201 25 6 0.000001027 0.000000196 0.000000231 26 6 0.000001534 0.000000253 0.000000375 27 6 0.000001676 0.000000291 0.000000411 28 6 0.000001318 0.000000269 0.000000296 29 6 0.000000818 0.000000208 0.000000150 30 6 0.000000675 0.000000171 0.000000122 31 6 0.000001480 0.000000293 0.000000303 32 1 -0.000001565 0.000000219 -0.000000756 33 1 -0.000000039 0.000000402 -0.000000323 34 1 -0.000000466 -0.000000704 0.000000367 35 1 -0.000001906 -0.000001313 0.000000291 36 1 -0.000000465 0.000000093 -0.000000249 37 1 0.000001575 0.000000170 0.000000457 38 1 0.000001817 0.000000279 0.000000474 39 1 0.000002073 0.000000334 0.000000519 40 1 0.000000538 0.000000186 0.000000054 41 1 0.000000282 0.000000128 0.000000008 42 1 -0.000000745 0.000000530 -0.000000689 43 1 -0.000000125 0.000000691 -0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000723 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 0.000000006 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= 1.82D-11 DEPred=-1.32D-12 R=-1.38D+01 Trust test=-1.38D+01 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-4.97175110D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 -0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 -0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 -0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 -0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 -0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 -0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94745 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 -0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 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1.02253 D45 0.09482 -0.00000 0.00000 0.00000 0.00000 0.09482 D46 -3.03372 -0.00000 0.00000 0.00000 0.00000 -3.03372 D47 -1.96088 -0.00000 0.00000 0.00000 0.00000 -1.96088 D48 1.19377 -0.00000 0.00000 0.00000 0.00000 1.19377 D49 2.22410 -0.00000 0.00000 0.00000 0.00000 2.22410 D50 -0.90444 0.00000 0.00000 0.00000 0.00000 -0.90444 D51 -3.10619 -0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 -0.00000 0.00000 0.00000 0.00000 -0.03186 D53 -0.02331 -0.00000 0.00000 -0.00000 -0.00000 -0.02331 D54 3.05102 -0.00000 0.00000 0.00000 0.00000 3.05102 D55 0.06023 -0.00000 0.00000 -0.00000 -0.00000 0.06023 D56 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D57 -3.02156 -0.00000 0.00000 -0.00000 -0.00000 -3.02156 D58 0.07757 0.00000 0.00000 -0.00000 -0.00000 0.07757 D59 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 0.00000 0.00000 0.00000 0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09827 -0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 -0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 -0.00000 -0.00000 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 -3.08221 -0.00000 0.00000 -0.00001 -0.00001 -3.08222 D80 0.05956 -0.00000 0.00000 -0.00001 -0.00001 0.05955 D81 0.07055 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-0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.158583D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196452 5.350186 7.723161 2 9 0 -0.349440 7.412026 1.489276 3 9 0 2.971398 10.154755 4.811133 4 8 0 2.745321 5.923761 5.047995 5 1 0 1.798633 5.737164 4.995730 6 7 0 5.143337 6.097617 1.608026 7 7 0 4.904022 8.155724 2.515009 8 7 0 4.750551 7.200112 3.456644 9 7 0 1.891742 7.720057 8.748353 10 7 0 -0.117106 9.163173 15.934883 11 6 0 5.137805 7.444178 1.428354 12 6 0 4.891394 5.983100 2.897807 13 6 0 4.430259 7.545457 4.817260 14 6 0 2.935067 7.315247 5.140264 15 6 0 2.024676 8.095435 4.133447 16 6 0 1.202128 7.392412 3.247968 17 6 0 0.435212 8.101039 2.335401 18 6 0 0.406689 9.497942 2.326272 19 6 0 1.253114 10.175412 3.178923 20 6 0 2.059718 9.487338 4.041068 21 6 0 2.584431 7.837525 6.475201 22 6 0 2.216608 7.116234 7.597411 23 6 0 1.753640 5.498227 9.345098 24 6 0 1.639257 6.840775 9.727413 25 6 0 1.264653 7.316666 11.067936 26 6 0 1.062206 6.429261 12.132870 27 6 0 0.706592 6.900057 13.386409 28 6 0 0.548776 8.276652 13.592380 29 6 0 0.751114 9.173229 12.534595 30 6 0 1.106021 8.692034 11.285535 31 6 0 0.181527 8.766094 14.884554 32 1 0 5.317184 7.915512 0.471502 33 1 0 4.802895 5.067306 3.464001 34 1 0 1.185820 6.309766 3.205639 35 1 0 -0.324369 9.998846 1.692555 36 1 0 2.602154 8.914917 6.603878 37 1 0 1.589024 4.616059 9.948806 38 1 0 1.185029 5.360338 11.995460 39 1 0 0.551846 6.208742 14.207461 40 1 0 0.628639 10.238493 12.697451 41 1 0 1.264242 9.377137 10.460275 42 1 0 4.686268 8.593315 4.959626 43 1 0 5.020475 6.926678 5.497960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042306 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783324 4.440112 4.574337 0.966317 0.000000 6 N 6.829177 5.649104 5.606922 4.196914 4.774254 7 N 6.505907 5.404080 3.606015 4.007201 4.652617 8 N 5.305545 5.470407 3.705393 2.860492 3.636319 9 N 2.600030 7.603419 4.753431 4.200944 4.245317 10 N 9.344720 14.553215 11.587058 11.713737 11.622077 11 C 7.256787 5.487678 4.846002 4.597548 5.175919 12 C 5.563033 5.611785 4.974928 3.038496 3.745255 13 C 4.272396 5.825702 2.989439 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521124 16 C 5.018638 2.345366 3.633778 2.788992 2.479987 17 C 6.300565 1.344003 4.096247 4.175561 3.811059 18 C 7.038007 2.371358 3.630932 5.064755 4.817360 19 C 6.694982 3.613777 2.370029 4.878180 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800698 2.878962 2.392759 2.686602 22 C 1.770633 6.631848 4.191141 2.863748 2.974102 23 C 1.687803 8.354610 6.612339 4.430531 4.356159 24 C 2.559170 8.494006 6.076748 4.895023 4.861295 25 C 3.990340 9.714171 7.079217 6.353917 6.296956 26 C 4.679364 10.781681 8.433987 7.299579 7.208334 27 C 6.057571 11.954877 9.447633 8.639371 8.540982 28 C 6.762157 12.167148 9.300895 9.130576 9.050609 29 C 6.313046 11.238866 8.095981 8.401493 8.350947 30 C 5.004747 9.986164 6.894712 7.018372 6.983739 31 C 8.186202 13.474008 10.544457 10.555084 10.467965 32 H 8.300989 5.779272 5.417501 5.614787 6.131397 33 H 5.001401 5.995315 5.572367 2.734257 3.438094 34 H 4.727597 2.553019 4.533193 2.444446 1.976825 35 H 8.020772 2.594916 4.540035 6.106414 5.794828 36 H 3.758283 6.093418 2.210763 3.374654 3.651014 37 H 2.421034 9.118043 7.680090 5.202408 5.082693 38 H 4.390401 10.814062 8.819983 7.142775 7.036671 39 H 6.744479 12.806734 10.474551 9.422758 9.307677 40 H 7.148226 11.600376 8.227365 9.033905 8.997075 41 H 4.957534 9.324401 5.952468 6.588792 6.587581 42 H 4.934997 6.228734 2.323989 3.301758 4.061691 43 H 3.925806 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036995 0.000000 10 N 15.566911 14.363833 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524446 12 C 1.319137 2.206125 1.346571 6.800282 14.323523 13 C 3.592200 2.428422 1.439835 4.682740 12.120111 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482753 3.303575 2.947890 4.632056 12.041644 16 C 4.460833 3.850181 3.559751 5.553122 12.877648 17 C 5.168096 4.472753 4.548737 6.587305 13.652073 18 C 5.874855 4.697146 5.042509 6.827106 13.622802 19 C 5.850638 4.224814 4.600174 6.120062 12.869213 20 C 5.188315 3.491722 3.579600 5.030907 12.095722 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743593 5.842392 4.855291 1.339705 8.896607 23 C 8.468270 7.977300 6.822886 2.304714 7.768963 24 C 8.874419 8.025369 7.009409 1.339942 6.856459 25 C 10.296609 9.332823 8.372385 2.436479 5.385724 26 C 11.293269 10.499688 9.459121 3.716078 4.829116 27 C 12.611856 11.721026 10.725851 4.856804 3.506407 28 C 13.018560 11.903400 11.024835 5.057464 2.591648 29 C 12.171315 10.893762 10.114241 4.212881 3.509397 30 C 10.802087 9.572594 8.763558 2.828319 4.830575 31 C 14.422431 13.254439 12.406668 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590620 14.018040 34 H 4.273092 4.208273 3.682801 5.762719 13.110042 35 H 6.717332 5.604427 6.058030 7.738754 14.268329 36 H 6.273223 4.753296 4.178666 2.555611 9.722328 37 H 9.186770 8.875796 7.669468 3.341785 7.708453 38 H 11.140492 10.560494 9.434463 4.075711 5.628158 39 H 13.410440 12.627177 11.584127 5.820761 3.487140 40 H 12.669045 11.238281 10.564773 4.851115 3.491907 41 H 10.206122 8.824233 8.120630 2.463807 5.650243 42 H 4.203646 2.493001 2.050390 4.788153 11.993891 43 H 3.979198 3.228329 2.077160 4.580773 11.845928 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769196 2.560646 1.565626 0.000000 16 C 4.336269 3.964777 3.592622 2.567064 1.398178 17 C 4.834107 4.965836 4.735895 3.838490 2.399875 18 C 5.235233 5.726547 5.119212 4.367540 2.801926 19 C 5.061122 5.558020 4.437912 3.854396 2.415104 20 C 4.524975 4.648131 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498231 1.475729 2.421499 22 C 6.833608 5.524921 3.579626 2.567754 3.604819 23 C 8.826898 7.186666 5.644179 4.730535 5.829259 24 C 9.026534 7.612853 5.691738 4.790218 5.745884 25 C 10.389375 9.037846 7.010304 6.158537 7.019349 26 C 11.499009 10.007404 8.130672 7.293086 8.227590 27 C 12.764278 11.329791 9.365499 8.552040 9.422504 28 C 13.027498 11.768288 9.623060 8.834984 9.575099 29 C 12.065706 10.962962 8.703046 7.930818 8.565214 30 C 10.722707 9.592777 7.362322 6.557843 7.235483 31 C 14.400746 13.176116 10.995095 10.229278 10.928554 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369254 4.163679 34 H 4.479266 3.732660 3.827615 2.795287 2.180166 35 H 6.035850 6.692013 6.195917 5.450901 3.885735 36 H 5.947995 5.250823 2.899896 2.193614 2.666095 37 H 9.653507 7.905127 6.556428 5.676224 6.790747 38 H 11.473036 9.843388 8.175135 7.340164 8.366422 39 H 13.633154 12.115729 10.247184 9.440241 10.354448 40 H 12.455253 11.502716 9.154353 8.424729 8.937773 41 H 10.015808 9.048019 6.724756 5.945213 6.499983 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671887 4.971233 4.254829 2.987007 22 C 4.474719 5.641983 6.060796 5.459847 4.277187 23 C 6.408362 7.592677 8.189989 7.755533 6.643751 24 C 6.517561 7.594724 7.959689 7.358779 6.286144 25 C 7.820585 8.806838 9.050456 8.391012 7.397352 26 C 8.938049 9.958833 10.296400 9.707896 8.707704 27 C 10.162479 11.119388 11.365104 10.734030 9.790831 28 C 10.402673 11.258921 11.333001 10.608556 9.745576 29 C 9.466582 10.260260 10.219291 9.422577 8.599483 30 C 8.142527 8.994674 9.022579 8.242523 7.350125 31 C 11.761751 12.569324 12.581604 11.838761 11.028553 32 H 4.991601 5.228976 5.482446 5.380886 5.081685 33 H 4.291655 5.436352 6.344413 6.226954 5.233995 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855712 4.843335 3.890896 2.681398 37 H 7.263543 8.452237 9.128730 8.766444 7.671523 38 H 8.980437 10.069281 10.546031 10.045939 9.003864 39 H 11.042393 12.022488 12.328932 11.741162 10.787883 40 H 9.885434 10.581976 10.399953 9.539199 8.805974 41 H 7.480667 8.266154 8.179975 7.324988 6.469246 42 H 4.063395 5.019997 5.105654 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025743 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329919 5.216392 4.264839 2.794077 29 C 6.470039 5.545691 4.968258 3.756249 2.421082 30 C 5.104429 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863205 10.017689 11.360723 33 H 4.654355 5.288862 6.638595 7.237688 8.683237 34 H 3.870426 4.582639 6.218840 6.559048 7.926902 35 H 6.000511 7.045094 9.117846 8.853710 9.880124 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941249 38 H 6.210317 4.846665 2.714176 2.746280 2.166531 39 H 8.159178 6.876608 5.058826 4.653252 3.404733 40 H 6.950264 6.187128 5.913884 4.624603 3.405423 41 H 4.471478 3.770235 4.065596 2.666618 2.148207 42 H 2.699242 3.903703 6.116555 5.923468 7.116793 43 H 2.778300 3.507890 5.245298 5.415560 6.729259 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502050 13.750765 13.965155 12.959516 11.631001 33 H 9.539232 10.890035 11.444714 10.749474 9.379868 34 H 8.928886 10.209123 10.590507 9.768204 8.424149 35 H 11.120463 12.141318 12.055462 10.926487 9.786676 36 H 6.254572 7.324995 7.311833 6.218237 4.919959 37 H 2.887105 4.220480 5.268557 5.306241 4.316679 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323003 9.471833 9.578286 8.555811 7.269460 43 H 7.741921 8.990992 9.345488 8.531628 7.206626 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863402 4.163150 0.000000 34 H 11.976611 5.207887 3.833234 0.000000 35 H 13.259127 6.136641 7.331230 4.263732 0.000000 36 H 8.628510 6.780577 5.431961 4.510083 5.818981 37 H 6.600414 10.705365 7.251571 6.964303 10.039977 38 H 4.577451 12.506207 9.271495 8.840949 11.399294 39 H 2.671262 14.638923 11.610178 11.020536 13.105553 40 H 2.674189 13.298591 11.376387 10.287849 11.048683 41 H 4.595639 10.878339 8.946762 7.876843 8.932140 42 H 10.900769 4.582655 3.831870 4.532571 6.144571 43 H 10.719470 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611538 2.214940 0.000000 39 H 8.327162 4.663532 2.452276 0.000000 40 H 6.540508 6.331600 4.959713 4.304058 0.000000 41 H 4.107974 4.799474 4.300900 4.958593 2.480097 42 H 2.674047 7.092489 8.497869 10.406829 8.890720 43 H 3.320305 6.076499 7.705944 9.815268 9.060299 41 42 43 41 H 0.000000 42 H 6.525472 0.000000 43 H 6.688692 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169515 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940928234 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000011 -0.000006 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3022. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2479 1734. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000819 0.000000123 0.000000370 2 9 -0.000001201 -0.000001375 0.000000564 3 9 -0.000001183 0.000000070 -0.000000417 4 8 0.000000025 -0.000000041 0.000000055 5 1 0.000000149 -0.000000320 0.000000279 6 7 -0.000000761 0.000000290 -0.000000517 7 7 -0.000001167 0.000000307 -0.000000685 8 7 -0.000000677 0.000000390 -0.000000540 9 7 0.000000404 -0.000000047 0.000000008 10 7 0.000001597 0.000000325 0.000000336 11 6 -0.000001212 0.000000272 -0.000000665 12 6 -0.000000442 0.000000361 -0.000000441 13 6 -0.000000451 0.000000452 -0.000000488 14 6 -0.000000372 0.000000068 -0.000000036 15 6 -0.000000717 -0.000000538 0.000000045 16 6 -0.000000749 -0.000000652 0.000000257 17 6 -0.000001226 -0.000001116 0.000000342 18 6 -0.000001775 -0.000001377 0.000000015 19 6 -0.000001618 0.000000164 -0.000000094 20 6 -0.000001109 -0.000000728 -0.000000065 21 6 -0.000000228 0.000000026 -0.000000012 22 6 0.000000309 0.000000212 0.000000013 23 6 0.000001191 0.000000158 0.000000219 24 6 0.000000889 0.000000258 0.000000098 25 6 0.000001035 0.000000176 0.000000237 26 6 0.000001542 0.000000255 0.000000376 27 6 0.000001687 0.000000332 0.000000414 28 6 0.000001313 0.000000270 0.000000323 29 6 0.000000801 0.000000177 0.000000171 30 6 0.000000665 0.000000177 0.000000119 31 6 0.000001488 0.000000275 0.000000253 32 1 -0.000001565 0.000000220 -0.000000762 33 1 -0.000000039 0.000000401 -0.000000325 34 1 -0.000000469 -0.000000689 0.000000363 35 1 -0.000001923 -0.000001265 0.000000276 36 1 -0.000000455 0.000000021 -0.000000266 37 1 0.000001584 0.000000224 0.000000428 38 1 0.000001834 0.000000300 0.000000479 39 1 0.000002092 0.000000342 0.000000510 40 1 0.000000523 0.000000177 0.000000044 41 1 0.000000262 0.000000115 0.000000016 42 1 -0.000000737 0.000000511 -0.000000697 43 1 -0.000000132 0.000000700 -0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002092 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000064 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 Trust test= 0.00D+00 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.44522239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95860 R22 2.78872 -0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 -0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 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0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00001 -0.00001 3.13407 D5 -2.86982 0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 0.00000 0.00000 1.29464 D8 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0.00000 0.00000 0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 -0.00000 -0.00000 -3.07158 D38 1.16781 0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04701 D40 -3.12787 0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08429 -0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 -0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 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0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09826 0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 -0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 0.00000 0.00000 -0.00000 -0.00000 -3.11445 D73 -3.06971 0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01430 0.00000 0.00000 -0.00000 -0.00000 0.01430 D75 0.00585 -0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 0.00001 0.00001 -3.12783 D78 0.00313 0.00000 0.00000 0.00000 0.00000 0.00314 D79 -3.08222 0.00000 0.00000 0.00007 0.00007 -3.08216 D80 0.05955 0.00000 0.00000 0.00006 0.00006 0.05961 D81 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-0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.216462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196431 5.350187 7.723157 2 9 0 -0.349434 7.412060 1.489266 3 9 0 2.971417 10.154753 4.811139 4 8 0 2.745304 5.923761 5.047992 5 1 0 1.798614 5.737173 4.995723 6 7 0 5.143332 6.097598 1.608031 7 7 0 4.904029 8.155706 2.515014 8 7 0 4.750548 7.200096 3.456648 9 7 0 1.891739 7.720059 8.748353 10 7 0 -0.117100 9.163166 15.934888 11 6 0 5.137809 7.444159 1.428359 12 6 0 4.891385 5.983083 2.897811 13 6 0 4.430257 7.545443 4.817263 14 6 0 2.935061 7.315245 5.140263 15 6 0 2.024680 8.095443 4.133446 16 6 0 1.202129 7.392428 3.247962 17 6 0 0.435221 8.101064 2.335395 18 6 0 0.406710 9.497967 2.326269 19 6 0 1.253138 10.175430 3.178924 20 6 0 2.059733 9.487346 4.041070 21 6 0 2.584427 7.837524 6.475201 22 6 0 2.216599 7.116235 7.597409 23 6 0 1.753622 5.498229 9.345094 24 6 0 1.639250 6.840778 9.727412 25 6 0 1.264651 7.316667 11.067936 26 6 0 1.062278 6.429266 12.132886 27 6 0 0.706666 6.900059 13.386427 28 6 0 0.548778 8.276649 13.592382 29 6 0 0.751043 9.173222 12.534580 30 6 0 1.105949 8.692030 11.285519 31 6 0 0.181531 8.766089 14.884558 32 1 0 5.317193 7.915492 0.471507 33 1 0 4.802879 5.067290 3.464005 34 1 0 1.185812 6.309782 3.205631 35 1 0 -0.324342 9.998878 1.692550 36 1 0 2.602159 8.914917 6.603879 37 1 0 1.588995 4.616062 9.948800 38 1 0 1.185163 5.360348 11.995490 39 1 0 0.551979 6.208748 14.207493 40 1 0 0.628513 10.238482 12.697424 41 1 0 1.264115 9.377130 10.460246 42 1 0 4.686275 8.593298 4.959631 43 1 0 5.020465 6.926658 5.497964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042310 0.000000 3 F 5.671358 5.439233 0.000000 4 O 2.790476 4.945398 4.243644 0.000000 5 H 2.783327 4.440112 4.574336 0.966317 0.000000 6 N 6.829173 5.649105 5.606926 4.196914 4.774254 7 N 6.505903 5.404076 3.606018 4.007200 4.652615 8 N 5.305542 5.470406 3.705395 2.860491 3.636318 9 N 2.600030 7.603424 4.753429 4.200944 4.245319 10 N 9.344718 14.553224 11.587061 11.713736 11.622079 11 C 7.256783 5.487675 4.846006 4.597547 5.175917 12 C 5.563030 5.611788 4.974931 3.038497 3.745256 13 C 4.272393 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521124 16 C 5.018640 2.345366 3.633778 2.788992 2.479986 17 C 6.300568 1.344003 4.096247 4.175561 3.811059 18 C 7.038009 2.371358 3.630932 5.064755 4.817360 19 C 6.694984 3.613779 2.370029 4.878182 4.826637 20 C 5.540084 4.077082 1.367336 3.766037 3.878575 21 C 2.809765 5.800698 2.878960 2.392759 2.686602 22 C 1.770634 6.631851 4.191139 2.863748 2.974104 23 C 1.687802 8.354617 6.612336 4.430530 4.356162 24 C 2.559169 8.494014 6.076745 4.895022 4.861298 25 C 3.990339 9.714179 7.079215 6.353916 6.296958 26 C 4.679362 10.781719 8.433982 7.299578 7.208348 27 C 6.057569 11.954913 9.447629 8.639370 8.540994 28 C 6.762155 12.167157 9.300897 9.130575 9.050611 29 C 6.313045 11.238848 8.095987 8.401492 8.350940 30 C 5.004746 9.986142 6.894717 7.018372 6.983731 31 C 8.186200 13.474018 10.544459 10.555083 10.467967 32 H 8.300985 5.779268 5.417505 5.614785 6.131394 33 H 5.001397 5.995320 5.572370 2.734259 3.438097 34 H 4.727601 2.553018 4.533193 2.444447 1.976825 35 H 8.020775 2.594915 4.540035 6.106414 5.794828 36 H 3.758283 6.093418 2.210760 3.374653 3.651014 37 H 2.421034 9.118049 7.680088 5.202408 5.082696 38 H 4.390398 10.814122 8.819973 7.142773 7.036693 39 H 6.744477 12.806787 10.474546 9.422757 9.307695 40 H 7.148225 11.600338 8.227375 9.033905 8.997061 41 H 4.957533 9.324351 5.952477 6.588791 6.587563 42 H 4.934994 6.228733 2.323990 3.301758 4.061691 43 H 3.925801 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011830 6.936728 6.036993 0.000000 10 N 15.566909 14.363834 13.537138 7.600282 0.000000 11 C 1.358507 1.319762 2.079301 8.012203 15.524446 12 C 1.319137 2.206125 1.346571 6.800280 14.323520 13 C 3.592200 2.428422 1.439835 4.682737 12.120110 14 C 4.340022 3.387498 2.478672 3.777658 11.369011 15 C 4.482755 3.303574 2.947891 4.632057 12.041648 16 C 4.460834 3.850178 3.559751 5.553125 12.877654 17 C 5.168098 4.472749 4.548736 6.587309 13.652082 18 C 5.874859 4.697144 5.042510 6.827110 13.622811 19 C 5.850644 4.224815 4.600177 6.120065 12.869221 20 C 5.188319 3.491723 3.579602 5.030908 12.095727 21 C 5.767554 4.600529 3.769623 2.379251 9.926795 22 C 6.743592 5.842390 4.855289 1.339705 8.896608 23 C 8.468265 7.977296 6.822881 2.304714 7.768960 24 C 8.874415 8.025366 7.009405 1.339941 6.856458 25 C 10.296606 9.332820 8.372381 2.436479 5.385723 26 C 11.293253 10.499672 9.459102 3.716076 4.829116 27 C 12.611842 11.721013 10.725834 4.856803 3.506407 28 C 13.018558 11.903399 11.024833 5.057465 2.591648 29 C 12.171324 10.893775 10.114253 4.212884 3.509397 30 C 10.802097 9.572607 8.763572 2.828322 4.830575 31 C 14.422429 13.254440 12.406666 6.455386 1.161914 32 H 2.150966 2.098648 3.121529 8.959804 16.437894 33 H 2.149903 3.232512 2.133460 6.590618 14.018035 34 H 4.273091 4.208268 3.682799 5.762723 13.110048 35 H 6.717335 5.604426 6.058031 7.738758 14.268341 36 H 6.273224 4.753296 4.178666 2.555611 9.722332 37 H 9.186766 8.875793 7.669464 3.341785 7.708447 38 H 11.140464 10.560465 9.434430 4.075707 5.628158 39 H 13.410418 12.627156 11.584102 5.820759 3.487140 40 H 12.669062 11.238304 10.564796 4.851119 3.491907 41 H 10.206143 8.824260 8.120657 2.463813 5.650242 42 H 4.203646 2.493001 2.050390 4.788151 11.993891 43 H 3.979198 3.228329 2.077160 4.580768 11.845924 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260438 1.546910 0.000000 15 C 4.175313 3.769199 2.560646 1.565626 0.000000 16 C 4.336267 3.964779 3.592621 2.567064 1.398178 17 C 4.834105 4.965839 4.735894 3.838489 2.399874 18 C 5.235234 5.726551 5.119212 4.367539 2.801926 19 C 5.061126 5.558025 4.437913 3.854397 2.415106 20 C 4.524978 4.648135 3.161147 2.586977 1.395406 21 C 5.669665 4.643138 2.498230 1.475729 2.421498 22 C 6.833607 5.524920 3.579625 2.567754 3.604820 23 C 8.826894 7.186661 5.644175 4.730533 5.829260 24 C 9.026531 7.612849 5.691733 4.790216 5.745885 25 C 10.389372 9.037842 7.010300 6.158537 7.019351 26 C 11.498994 10.007385 8.130650 7.293082 8.227600 27 C 12.764266 11.329775 9.365481 8.552038 9.422514 28 C 13.027498 11.768285 9.623058 8.834984 9.575103 29 C 12.065717 10.962971 8.703060 7.930822 8.565210 30 C 10.722718 9.592787 7.362338 6.557847 7.235477 31 C 14.400746 13.176113 10.995093 10.229279 10.928558 32 H 1.081618 3.130889 4.450751 5.275616 4.927760 33 H 3.147307 1.080318 2.848051 3.369256 4.163682 34 H 4.479262 3.732661 3.827615 2.795287 2.180166 35 H 6.035850 6.692016 6.195917 5.450901 3.885736 36 H 5.947996 5.250823 2.899896 2.193614 2.666094 37 H 9.653503 7.905123 6.556425 5.676223 6.790748 38 H 11.473009 9.843356 8.175097 7.340156 8.366437 39 H 13.633134 12.115704 10.247156 9.440237 10.354463 40 H 12.455273 11.502735 9.154379 8.424735 8.937764 41 H 10.015831 9.048042 6.724789 5.945220 6.499968 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769078 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784325 2.384014 1.379281 0.000000 20 C 2.398580 2.733156 2.381835 1.366510 0.000000 21 C 3.538916 4.671887 4.971233 4.254829 2.987007 22 C 4.474720 5.641985 6.060797 5.459848 4.277187 23 C 6.408366 7.592682 8.189993 7.755536 6.643751 24 C 6.517566 7.594730 7.959694 7.358782 6.286144 25 C 7.820591 8.806844 9.050463 8.391017 7.397354 26 C 8.938071 9.958863 10.296428 9.707915 8.707713 27 C 10.162499 11.119416 11.365131 10.734049 9.790840 28 C 10.402679 11.258929 11.333009 10.608562 9.745580 29 C 9.466572 10.260246 10.219278 9.422570 8.599480 30 C 8.142514 8.994656 9.022562 8.242513 7.350120 31 C 11.761757 12.569332 12.581612 11.838769 11.028558 32 H 4.991598 5.228973 5.482445 5.380889 5.081688 33 H 4.291660 5.436357 6.344419 6.226960 5.234000 34 H 1.083596 2.128236 3.397764 3.866326 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843334 3.890895 2.681397 37 H 7.263546 8.452241 9.128733 8.766447 7.671524 38 H 8.980472 10.069328 10.546076 10.045968 9.003876 39 H 11.042423 12.022529 12.328972 11.741189 10.787895 40 H 9.885413 10.581945 10.399924 9.539181 8.805968 41 H 7.480637 8.266113 8.179934 7.324961 6.469233 42 H 4.063394 5.019996 5.105653 4.178575 2.922636 43 H 4.456360 5.692586 6.161008 5.488645 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794579 2.426251 0.000000 24 C 3.530402 2.223987 1.400602 0.000000 25 C 4.806903 3.604294 2.552253 1.470986 0.000000 26 C 6.025740 4.730215 3.019366 2.507697 1.400912 27 C 7.222872 5.986599 4.403819 3.776457 2.420808 28 C 7.415589 6.329920 5.216389 4.264839 2.794077 29 C 6.470044 5.545693 4.968255 3.756248 2.421081 30 C 5.104433 4.161589 3.792768 2.477750 1.401482 31 C 8.795080 7.743775 6.620879 5.694552 4.223810 32 H 6.596849 7.812232 9.863201 10.017686 11.360721 33 H 4.654356 5.288861 6.638590 7.237684 8.683232 34 H 3.870427 4.582642 6.218845 6.559054 7.926908 35 H 6.000511 7.045096 9.117851 8.853716 9.880132 36 H 1.085194 2.090697 4.461842 3.871137 4.926575 37 H 4.840929 3.489096 1.081564 2.236269 2.941246 38 H 6.210309 4.846660 2.714177 2.746279 2.166531 39 H 8.159173 6.876605 5.058825 4.653252 3.404733 40 H 6.950271 6.187131 5.913881 4.624603 3.405423 41 H 4.471487 3.770240 4.065594 2.666619 2.148207 42 H 2.699242 3.903702 6.116551 5.923464 7.116789 43 H 2.778300 3.507888 5.245292 5.415553 6.729252 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452039 3.716600 32 H 12.502037 13.750753 13.965155 12.959527 11.631011 33 H 9.539212 10.890017 11.444709 10.749483 9.379878 34 H 8.928909 10.209144 10.590513 9.768193 8.424136 35 H 11.120498 12.141352 12.055472 10.926471 9.786656 36 H 6.254568 7.324992 7.311835 6.218245 4.919967 37 H 2.887104 4.220477 5.268551 5.306235 4.316673 38 H 1.084695 2.129408 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322979 9.471813 9.578285 8.555829 7.269480 43 H 7.741888 8.990964 9.345483 8.531646 7.206647 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863397 4.163150 0.000000 34 H 11.976617 5.207882 3.833238 0.000000 35 H 13.259138 6.136641 7.331235 4.263732 0.000000 36 H 8.628513 6.780578 5.431962 4.510083 5.818980 37 H 6.600407 10.705362 7.251567 6.964307 10.039982 38 H 4.577451 12.506183 9.271461 8.840987 11.399348 39 H 2.671262 14.638905 11.610151 11.020568 13.105603 40 H 2.674189 13.298610 11.376405 10.287828 11.048647 41 H 4.595639 10.878360 8.946785 7.876814 8.932092 42 H 10.900768 4.582655 3.831870 4.532571 6.144571 43 H 10.719465 5.131384 2.764341 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540320 0.000000 38 H 6.611528 2.214945 0.000000 39 H 8.327157 4.663531 2.452277 0.000000 40 H 6.540520 6.331592 4.959713 4.304058 0.000000 41 H 4.107989 4.799468 4.300900 4.958593 2.480097 42 H 2.674047 7.092486 8.497827 10.406798 8.890754 43 H 3.320305 6.076494 7.705888 9.815226 9.060334 41 42 43 41 H 0.000000 42 H 6.525514 0.000000 43 H 6.688738 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169517 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940786624 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000058 0.000034 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2709 2479. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1740 548. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000830 0.000000080 0.000000127 2 9 -0.000001170 -0.000001329 0.000000606 3 9 -0.000001391 -0.000000101 -0.000000576 4 8 0.000000128 -0.000000055 0.000000052 5 1 0.000000067 -0.000000315 0.000000300 6 7 -0.000000777 0.000000296 -0.000000507 7 7 -0.000001194 0.000000349 -0.000000699 8 7 -0.000000631 0.000000372 -0.000000558 9 7 0.000000352 0.000000266 0.000000059 10 7 0.000001587 0.000000332 0.000000353 11 6 -0.000001194 0.000000276 -0.000000651 12 6 -0.000000469 0.000000352 -0.000000441 13 6 -0.000000487 0.000000418 -0.000000558 14 6 -0.000000334 0.000000057 -0.000000156 15 6 -0.000000838 -0.000000163 -0.000000125 16 6 -0.000000783 -0.000000710 0.000000254 17 6 -0.000001190 -0.000000908 0.000000323 18 6 -0.000001491 -0.000000799 0.000000345 19 6 -0.000001642 -0.000001353 -0.000000064 20 6 -0.000001148 -0.000000039 -0.000000243 21 6 -0.000000094 0.000000106 -0.000000280 22 6 0.000000315 -0.000000023 0.000000088 23 6 0.000001212 0.000000141 0.000000385 24 6 0.000000820 0.000000089 0.000000341 25 6 0.000001025 0.000000223 0.000000215 26 6 0.000001528 0.000000258 0.000000381 27 6 0.000001669 0.000000268 0.000000410 28 6 0.000001323 0.000000266 0.000000276 29 6 0.000000827 0.000000222 0.000000140 30 6 0.000000685 0.000000158 0.000000117 31 6 0.000001466 0.000000319 0.000000374 32 1 -0.000001564 0.000000218 -0.000000751 33 1 -0.000000037 0.000000391 -0.000000315 34 1 -0.000000466 -0.000000724 0.000000365 35 1 -0.000001873 -0.000001348 0.000000322 36 1 -0.000000479 0.000000156 -0.000000225 37 1 0.000001564 0.000000102 0.000000497 38 1 0.000001802 0.000000247 0.000000470 39 1 0.000002059 0.000000327 0.000000529 40 1 0.000000549 0.000000199 0.000000064 41 1 0.000000300 0.000000144 -0.000000006 42 1 -0.000000747 0.000000552 -0.000000683 43 1 -0.000000110 0.000000683 -0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000057 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= 4.41D-11 DEPred=-1.22D-11 R=-3.63D+00 Trust test=-3.63D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-3.09389877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 -0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 -0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 -0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95860 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 -0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 -0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10009 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05595 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 -0.00000 0.00000 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-3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.447910D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196454 5.350187 7.723162 2 9 0 -0.349437 7.412022 1.489272 3 9 0 2.971393 10.154755 4.811133 4 8 0 2.745321 5.923762 5.047995 5 1 0 1.798633 5.737164 4.995730 6 7 0 5.143337 6.097618 1.608028 7 7 0 4.904023 8.155726 2.515011 8 7 0 4.750550 7.200114 3.456646 9 7 0 1.891741 7.720057 8.748354 10 7 0 -0.117104 9.163173 15.934885 11 6 0 5.137807 7.444180 1.428356 12 6 0 4.891393 5.983102 2.897808 13 6 0 4.430257 7.545459 4.817261 14 6 0 2.935065 7.315247 5.140264 15 6 0 2.024675 8.095434 4.133446 16 6 0 1.202129 7.392410 3.247965 17 6 0 0.435213 8.101036 2.335397 18 6 0 0.406688 9.497939 2.326269 19 6 0 1.253111 10.175410 3.178921 20 6 0 2.059715 9.487338 4.041067 21 6 0 2.584428 7.837525 6.475201 22 6 0 2.216608 7.116234 7.597412 23 6 0 1.753643 5.498227 9.345099 24 6 0 1.639257 6.840775 9.727414 25 6 0 1.264653 7.316665 11.067937 26 6 0 1.062199 6.429261 12.132868 27 6 0 0.706585 6.900056 13.386408 28 6 0 0.548777 8.276652 13.592381 29 6 0 0.751123 9.173229 12.534598 30 6 0 1.106029 8.692035 11.285538 31 6 0 0.181529 8.766094 14.884555 32 1 0 5.317186 7.915513 0.471504 33 1 0 4.802893 5.067308 3.464003 34 1 0 1.185822 6.309764 3.205637 35 1 0 -0.324369 9.998842 1.692550 36 1 0 2.602150 8.914918 6.603878 37 1 0 1.589030 4.616058 9.948807 38 1 0 1.185014 5.360337 11.995458 39 1 0 0.551834 6.208741 14.207459 40 1 0 0.628654 10.238494 12.697456 41 1 0 1.264257 9.377138 10.460279 42 1 0 4.686265 8.593317 4.959626 43 1 0 5.020473 6.926682 5.497961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042309 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790476 4.945398 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829175 5.649100 5.606923 4.196913 4.774254 7 N 6.505906 5.404079 3.606017 4.007202 4.652618 8 N 5.305544 5.470405 3.705394 2.860492 3.636319 9 N 2.600030 7.603423 4.753431 4.200944 4.245317 10 N 9.344721 14.553221 11.587057 11.713736 11.622077 11 C 7.256786 5.487676 4.846004 4.597548 5.175919 12 C 5.563031 5.611781 4.974928 3.038495 3.745254 13 C 4.272395 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522384 3.618717 2.365658 2.464122 2.521124 16 C 5.018640 2.345366 3.633778 2.788992 2.479987 17 C 6.300567 1.344003 4.096247 4.175561 3.811060 18 C 7.038009 2.371358 3.630932 5.064755 4.817360 19 C 6.694984 3.613778 2.370029 4.878181 4.826636 20 C 5.540085 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800699 2.878961 2.392759 2.686602 22 C 1.770633 6.631851 4.191141 2.863748 2.974102 23 C 1.687803 8.354614 6.612338 4.430531 4.356159 24 C 2.559170 8.494010 6.076748 4.895023 4.861295 25 C 3.990340 9.714175 7.079216 6.353916 6.296956 26 C 4.679364 10.781683 8.433987 7.299579 7.208334 27 C 6.057571 11.954880 9.447633 8.639371 8.540982 28 C 6.762157 12.167153 9.300895 9.130576 9.050610 29 C 6.313046 11.238875 8.095980 8.401493 8.350949 30 C 5.004747 9.986172 6.894711 7.018372 6.983741 31 C 8.186202 13.474014 10.544456 10.555084 10.467966 32 H 8.300988 5.779271 5.417502 5.614787 6.131398 33 H 5.001398 5.995311 5.572367 2.734255 3.438092 34 H 4.727599 2.553019 4.533193 2.444446 1.976826 35 H 8.020775 2.594916 4.540035 6.106414 5.794828 36 H 3.758283 6.093419 2.210763 3.374653 3.651014 37 H 2.421034 9.118048 7.680090 5.202408 5.082694 38 H 4.390401 10.814060 8.819984 7.142775 7.036669 39 H 6.744479 12.806735 10.474551 9.422758 9.307676 40 H 7.148226 11.600387 8.227364 9.033905 8.997077 41 H 4.957534 9.324412 5.952466 6.588792 6.587584 42 H 4.934996 6.228733 2.323989 3.301758 4.061691 43 H 3.925804 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936729 6.036995 0.000000 10 N 15.566910 14.363832 13.537138 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524445 12 C 1.319137 2.206125 1.346571 6.800280 14.323521 13 C 3.592200 2.428422 1.439835 4.682739 12.120109 14 C 4.340021 3.387500 2.478672 3.777659 11.369010 15 C 4.482751 3.303576 2.947890 4.632057 12.041646 16 C 4.460830 3.850181 3.559750 5.553124 12.877651 17 C 5.168093 4.472752 4.548735 6.587308 13.652078 18 C 5.874853 4.697146 5.042508 6.827109 13.622806 19 C 5.850637 4.224815 4.600174 6.120065 12.869216 20 C 5.188314 3.491723 3.579600 5.030909 12.095723 21 C 5.767553 4.600530 3.769622 2.379251 9.926793 22 C 6.743592 5.842392 4.855290 1.339705 8.896607 23 C 8.468268 7.977299 6.822885 2.304714 7.768964 24 C 8.874417 8.025369 7.009408 1.339942 6.856459 25 C 10.296608 9.332823 8.372384 2.436479 5.385724 26 C 11.293269 10.499689 9.459122 3.716078 4.829116 27 C 12.611856 11.721027 10.725851 4.856804 3.506407 28 C 13.018559 11.903399 11.024833 5.057464 2.591648 29 C 12.171313 10.893760 10.114238 4.212881 3.509397 30 C 10.802085 9.572592 8.763556 2.828318 4.830575 31 C 14.422430 13.254438 12.406666 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437892 33 H 2.149903 3.232512 2.133460 6.590618 14.018037 34 H 4.273088 4.208272 3.682799 5.762721 13.110046 35 H 6.717329 5.604427 6.058029 7.738758 14.268335 36 H 6.273223 4.753297 4.178666 2.555611 9.722328 37 H 9.186768 8.875795 7.669466 3.341785 7.708454 38 H 11.140493 10.560497 9.434465 4.075712 5.628157 39 H 13.410440 12.627179 11.584128 5.820761 3.487140 40 H 12.669041 11.238278 10.564769 4.851115 3.491907 41 H 10.206119 8.824230 8.120626 2.463807 5.650242 42 H 4.203646 2.493000 2.050390 4.788153 11.993889 43 H 3.979199 3.228328 2.077160 4.580771 11.845926 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260436 1.546910 0.000000 15 C 4.175313 3.769194 2.560645 1.565626 0.000000 16 C 4.336268 3.964774 3.592621 2.567064 1.398178 17 C 4.834105 4.965833 4.735894 3.838490 2.399875 18 C 5.235232 5.726545 5.119212 4.367540 2.801926 19 C 5.061122 5.558019 4.437912 3.854396 2.415104 20 C 4.524975 4.648130 3.161146 2.586977 1.395405 21 C 5.669666 4.643136 2.498230 1.475729 2.421500 22 C 6.833608 5.524920 3.579626 2.567754 3.604821 23 C 8.826897 7.186664 5.644178 4.730534 5.829260 24 C 9.026534 7.612851 5.691737 4.790217 5.745885 25 C 10.389374 9.037845 7.010303 6.158537 7.019351 26 C 11.499010 10.007403 8.130672 7.293086 8.227591 27 C 12.764279 11.329791 9.365499 8.552040 9.422505 28 C 13.027498 11.768286 9.623059 8.834984 9.575101 29 C 12.065704 10.962959 8.703043 7.930817 8.565216 30 C 10.722705 9.592773 7.362319 6.557842 7.235486 31 C 14.400745 13.176114 10.995093 10.229278 10.928556 32 H 1.081618 3.130889 4.450751 5.275618 4.927760 33 H 3.147307 1.080318 2.848051 3.369253 4.163676 34 H 4.479264 3.732656 3.827615 2.795287 2.180165 35 H 6.035848 6.692010 6.195916 5.450901 3.885735 36 H 5.947996 5.250822 2.899896 2.193614 2.666096 37 H 9.653505 7.905124 6.556426 5.676223 6.790749 38 H 11.473038 9.843389 8.175138 7.340165 8.366422 39 H 13.633155 12.115729 10.247185 9.440242 10.354449 40 H 12.455250 11.502712 9.154348 8.424728 8.937776 41 H 10.015805 9.048015 6.724750 5.945213 6.499986 42 H 3.740892 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769080 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538917 4.671888 4.971234 4.254830 2.987008 22 C 4.474721 5.641985 6.060798 5.459849 4.277188 23 C 6.408364 7.592680 8.189992 7.755535 6.643752 24 C 6.517564 7.594728 7.959692 7.358781 6.286145 25 C 7.820588 8.806841 9.050460 8.391015 7.397354 26 C 8.938050 9.958834 10.296401 9.707897 8.707705 27 C 10.162480 11.119390 11.365106 10.734032 9.790832 28 C 10.402677 11.258926 11.333005 10.608559 9.745578 29 C 9.466587 10.260267 10.219298 9.422582 8.599485 30 C 8.142532 8.994681 9.022586 8.242528 7.350128 31 C 11.761754 12.569329 12.581608 11.838765 11.028555 32 H 4.991600 5.228975 5.482446 5.380887 5.081686 33 H 4.291652 5.436349 6.344410 6.226952 5.233994 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855713 4.843336 3.890897 2.681399 37 H 7.263545 8.452240 9.128733 8.766447 7.671525 38 H 8.980436 10.069280 10.546031 10.045939 9.003864 39 H 11.042393 12.022488 12.328932 11.741163 10.787883 40 H 9.885440 10.581984 10.399962 9.539205 8.805977 41 H 7.480674 8.266163 8.179985 7.324995 6.469249 42 H 4.063394 5.019996 5.105653 4.178573 2.922634 43 H 4.456360 5.692586 6.161007 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025744 4.730218 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403821 3.776457 2.420808 28 C 7.415588 6.329920 5.216392 4.264839 2.794077 29 C 6.470039 5.545690 4.968258 3.756249 2.421082 30 C 5.104428 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620882 5.694553 4.223811 32 H 6.596850 7.812233 9.863204 10.017689 11.360723 33 H 4.654353 5.288860 6.638592 7.237686 8.683235 34 H 3.870427 4.582641 6.218843 6.559051 7.926905 35 H 6.000512 7.045097 9.117849 8.853714 9.880129 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210318 4.846666 2.714176 2.746280 2.166531 39 H 8.159178 6.876608 5.058826 4.653252 3.404733 40 H 6.950263 6.187128 5.913884 4.624603 3.405423 41 H 4.471477 3.770235 4.065597 2.666618 2.148207 42 H 2.699242 3.903703 6.116554 5.923467 7.116792 43 H 2.778300 3.507889 5.245296 5.415558 6.729257 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502051 13.750765 13.965155 12.959514 11.630999 33 H 9.539231 10.890034 11.444712 10.749471 9.379864 34 H 8.928887 10.209124 10.590511 9.768209 8.424154 35 H 11.120465 12.141321 12.055467 10.926496 9.786685 36 H 6.254572 7.324995 7.311832 6.218236 4.919958 37 H 2.887105 4.220481 5.268558 5.306242 4.316679 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323004 9.471834 9.578284 8.555807 7.269456 43 H 7.741922 8.990992 9.345486 8.531622 7.206621 31 32 33 34 35 31 C 0.000000 32 H 15.324311 0.000000 33 H 12.863400 4.163150 0.000000 34 H 11.976615 5.207886 3.833230 0.000000 35 H 13.259133 6.136641 7.331227 4.263732 0.000000 36 H 8.628509 6.780578 5.431960 4.510083 5.818982 37 H 6.600414 10.705364 7.251567 6.964305 10.039982 38 H 4.577450 12.506209 9.271496 8.840948 11.399293 39 H 2.671262 14.638924 11.610178 11.020537 13.105554 40 H 2.674189 13.298589 11.376383 10.287855 11.048694 41 H 4.595639 10.878337 8.946757 7.876850 8.932151 42 H 10.900767 4.582654 3.831871 4.532571 6.144570 43 H 10.719467 5.131384 2.764344 4.509977 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611539 2.214940 0.000000 39 H 8.327162 4.663532 2.452276 0.000000 40 H 6.540506 6.331601 4.959713 4.304058 0.000000 41 H 4.107972 4.799475 4.300900 4.958592 2.480097 42 H 2.674047 7.092487 8.497873 10.406831 8.890715 43 H 3.320305 6.076496 7.705948 9.815270 9.060292 41 42 43 41 H 0.000000 42 H 6.525466 0.000000 43 H 6.688684 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940764434 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000065 -0.000037 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2851 135. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2916 1784. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000914 0.000000096 0.000000198 2 9 -0.000001169 -0.000001319 0.000000629 3 9 -0.000001174 0.000000020 -0.000000458 4 8 0.000000056 -0.000000023 0.000000040 5 1 0.000000108 -0.000000327 0.000000289 6 7 -0.000000764 0.000000285 -0.000000520 7 7 -0.000001148 0.000000299 -0.000000686 8 7 -0.000000711 0.000000388 -0.000000528 9 7 0.000000412 0.000000173 0.000000006 10 7 0.000001598 0.000000327 0.000000344 11 6 -0.000001222 0.000000279 -0.000000672 12 6 -0.000000409 0.000000379 -0.000000451 13 6 -0.000000457 0.000000434 -0.000000502 14 6 -0.000000237 0.000000002 -0.000000197 15 6 -0.000000812 -0.000000343 -0.000000006 16 6 -0.000000818 -0.000000704 0.000000203 17 6 -0.000001169 -0.000001038 0.000000340 18 6 -0.000001540 -0.000000933 0.000000217 19 6 -0.000001619 -0.000000883 -0.000000108 20 6 -0.000001356 -0.000000254 -0.000000195 21 6 -0.000000204 0.000000098 -0.000000112 22 6 0.000000254 0.000000115 0.000000038 23 6 0.000001103 0.000000126 0.000000376 24 6 0.000000878 0.000000126 0.000000208 25 6 0.000001033 0.000000199 0.000000256 26 6 0.000001537 0.000000243 0.000000420 27 6 0.000001698 0.000000312 0.000000409 28 6 0.000001323 0.000000271 0.000000295 29 6 0.000000798 0.000000188 0.000000154 30 6 0.000000650 0.000000215 0.000000130 31 6 0.000001469 0.000000290 0.000000293 32 1 -0.000001568 0.000000213 -0.000000756 33 1 -0.000000041 0.000000400 -0.000000327 34 1 -0.000000461 -0.000000695 0.000000368 35 1 -0.000001914 -0.000001334 0.000000310 36 1 -0.000000452 0.000000103 -0.000000250 37 1 0.000001568 0.000000152 0.000000484 38 1 0.000001837 0.000000265 0.000000456 39 1 0.000002080 0.000000332 0.000000519 40 1 0.000000532 0.000000186 0.000000049 41 1 0.000000275 0.000000126 -0.000000003 42 1 -0.000000739 0.000000527 -0.000000681 43 1 -0.000000139 0.000000685 -0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000724 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 0.000000022 Search for a local minimum. Step number 132 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -2.46D-11 DEPred=-1.45D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-7.76028741D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 -0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 -0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 -0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 -0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 -0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 0.00000 0.00000 -0.00000 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0.00006 0.07059 D82 -3.07088 0.00000 0.00000 0.00006 0.00006 -3.07083 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00000 0.00000 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00257 D86 -3.13376 0.00000 0.00000 0.00001 0.00001 -3.13375 D87 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.114388D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196438 5.350186 7.723158 2 9 0 -0.349437 7.412050 1.489271 3 9 0 2.971413 10.154753 4.811136 4 8 0 2.745310 5.923761 5.047992 5 1 0 1.798620 5.737170 4.995727 6 7 0 5.143333 6.097604 1.608028 7 7 0 4.904026 8.155712 2.515012 8 7 0 4.750549 7.200101 3.456646 9 7 0 1.891741 7.720058 8.748353 10 7 0 -0.117104 9.163169 15.934886 11 6 0 5.137807 7.444166 1.428357 12 6 0 4.891388 5.983088 2.897808 13 6 0 4.430258 7.545446 4.817261 14 6 0 2.935064 7.315245 5.140264 15 6 0 2.024679 8.095440 4.133446 16 6 0 1.202128 7.392423 3.247965 17 6 0 0.435218 8.101057 2.335398 18 6 0 0.406703 9.497960 2.326271 19 6 0 1.253131 10.175423 3.178924 20 6 0 2.059729 9.487344 4.041070 21 6 0 2.584430 7.837524 6.475201 22 6 0 2.216603 7.116234 7.597410 23 6 0 1.753628 5.498228 9.345096 24 6 0 1.639253 6.840776 9.727412 25 6 0 1.264651 7.316666 11.067936 26 6 0 1.062255 6.429265 12.132881 27 6 0 0.706642 6.900059 13.386422 28 6 0 0.548776 8.276650 13.592381 29 6 0 0.751065 9.173224 12.534584 30 6 0 1.105971 8.692031 11.285523 31 6 0 0.181528 8.766091 14.884556 32 1 0 5.317188 7.915499 0.471505 33 1 0 4.802885 5.067295 3.464002 34 1 0 1.185814 6.309777 3.205635 35 1 0 -0.324351 9.998869 1.692554 36 1 0 2.602159 8.914916 6.603879 37 1 0 1.589004 4.616060 9.948802 38 1 0 1.185120 5.360345 11.995481 39 1 0 0.551936 6.208747 14.207483 40 1 0 0.628552 10.238485 12.697431 41 1 0 1.264155 9.377132 10.460255 42 1 0 4.686274 8.593303 4.959629 43 1 0 5.020469 6.926663 5.497962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042308 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829175 5.649105 5.606924 4.196914 4.774255 7 N 6.505905 5.404077 3.606015 4.007200 4.652616 8 N 5.305543 5.470407 3.705394 2.860491 3.636319 9 N 2.600030 7.603421 4.753432 4.200944 4.245317 10 N 9.344719 14.553218 11.587061 11.713737 11.622076 11 C 7.256785 5.487676 4.846003 4.597547 5.175918 12 C 5.563032 5.611788 4.974929 3.038497 3.745257 13 C 4.272395 5.825702 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521124 16 C 5.018639 2.345366 3.633778 2.788992 2.479987 17 C 6.300567 1.344003 4.096247 4.175561 3.811060 18 C 7.038008 2.371358 3.630932 5.064755 4.817360 19 C 6.694983 3.613777 2.370029 4.878180 4.826636 20 C 5.540085 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800698 2.878962 2.392759 2.686601 22 C 1.770634 6.631849 4.191141 2.863748 2.974102 23 C 1.687803 8.354614 6.612339 4.430532 4.356160 24 C 2.559170 8.494010 6.076748 4.895023 4.861295 25 C 3.990339 9.714175 7.079218 6.353917 6.296956 26 C 4.679363 10.781706 8.433985 7.299580 7.208343 27 C 6.057570 11.954900 9.447632 8.639371 8.540989 28 C 6.762156 12.167151 9.300898 9.130576 9.050609 29 C 6.313045 11.238851 8.095986 8.401493 8.350941 30 C 5.004747 9.986146 6.894717 7.018372 6.983731 31 C 8.186201 13.474012 10.544460 10.555084 10.467965 32 H 8.300987 5.779269 5.417501 5.614785 6.131396 33 H 5.001400 5.995320 5.572369 2.734259 3.438098 34 H 4.727599 2.553019 4.533193 2.444446 1.976826 35 H 8.020774 2.594916 4.540035 6.106414 5.794828 36 H 3.758284 6.093417 2.210763 3.374654 3.651013 37 H 2.421034 9.118047 7.680091 5.202409 5.082694 38 H 4.390400 10.814102 8.819978 7.142775 7.036685 39 H 6.744478 12.806769 10.474549 9.422759 9.307689 40 H 7.148226 11.600347 8.227373 9.033905 8.997064 41 H 4.957533 9.324364 5.952476 6.588791 6.587567 42 H 4.934995 6.228734 2.323989 3.301758 4.061692 43 H 3.925803 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936728 6.036995 0.000000 10 N 15.566911 14.363834 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524447 12 C 1.319137 2.206125 1.346571 6.800281 14.323522 13 C 3.592200 2.428422 1.439835 4.682739 12.120111 14 C 4.340021 3.387498 2.478672 3.777659 11.369011 15 C 4.482754 3.303574 2.947891 4.632056 12.041646 16 C 4.460834 3.850179 3.559751 5.553123 12.877650 17 C 5.168098 4.472750 4.548737 6.587307 13.652077 18 C 5.874857 4.697144 5.042510 6.827108 13.622806 19 C 5.850640 4.224813 4.600175 6.120063 12.869217 20 C 5.188317 3.491722 3.579601 5.030908 12.095724 21 C 5.767554 4.600529 3.769623 2.379251 9.926795 22 C 6.743593 5.842391 4.855290 1.339705 8.896608 23 C 8.468268 7.977298 6.822884 2.304714 7.768962 24 C 8.874417 8.025368 7.009407 1.339942 6.856458 25 C 10.296608 9.332822 8.372384 2.436479 5.385723 26 C 11.293260 10.499678 9.459110 3.716077 4.829116 27 C 12.611848 11.721018 10.725841 4.856804 3.506407 28 C 13.018559 11.903400 11.024834 5.057465 2.591648 29 C 12.171322 10.893771 10.114250 4.212883 3.509397 30 C 10.802095 9.572603 8.763568 2.828321 4.830575 31 C 14.422431 13.254440 12.406668 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437894 33 H 2.149903 3.232512 2.133460 6.590620 14.018038 34 H 4.273092 4.208270 3.682801 5.762721 13.110044 35 H 6.717334 5.604426 6.058031 7.738756 14.268334 36 H 6.273224 4.753296 4.178666 2.555611 9.722330 37 H 9.186769 8.875795 7.669467 3.341785 7.708450 38 H 11.140475 10.560475 9.434442 4.075708 5.628158 39 H 13.410427 12.627163 11.584111 5.820760 3.487140 40 H 12.669057 11.238296 10.564789 4.851118 3.491907 41 H 10.206137 8.824251 8.120649 2.463811 5.650243 42 H 4.203646 2.493001 2.050390 4.788152 11.993892 43 H 3.979198 3.228329 2.077160 4.580771 11.845927 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260438 1.546910 0.000000 15 C 4.175313 3.769198 2.560646 1.565626 0.000000 16 C 4.336268 3.964779 3.592622 2.567064 1.398178 17 C 4.834106 4.965839 4.735895 3.838490 2.399875 18 C 5.235233 5.726550 5.119212 4.367540 2.801926 19 C 5.061123 5.558023 4.437912 3.854396 2.415104 20 C 4.524976 4.648134 3.161146 2.586977 1.395405 21 C 5.669665 4.643138 2.498231 1.475729 2.421498 22 C 6.833608 5.524921 3.579626 2.567754 3.604820 23 C 8.826896 7.186665 5.644177 4.730535 5.829260 24 C 9.026533 7.612852 5.691736 4.790217 5.745885 25 C 10.389374 9.037845 7.010303 6.158537 7.019350 26 C 11.499000 10.007393 8.130658 7.293084 8.227597 27 C 12.764271 11.329782 9.365488 8.552039 9.422511 28 C 13.027498 11.768287 9.623060 8.834984 9.575101 29 C 12.065713 10.962969 8.703057 7.930820 8.565210 30 C 10.722714 9.592785 7.362334 6.557845 7.235478 31 C 14.400746 13.176115 10.995095 10.229279 10.928556 32 H 1.081618 3.130889 4.450751 5.275616 4.927759 33 H 3.147307 1.080318 2.848051 3.369256 4.163682 34 H 4.479264 3.732662 3.827615 2.795287 2.180165 35 H 6.035850 6.692016 6.195917 5.450901 3.885735 36 H 5.947996 5.250824 2.899896 2.193614 2.666094 37 H 9.653506 7.905126 6.556427 5.676224 6.790748 38 H 11.473019 9.843368 8.175110 7.340160 8.366433 39 H 13.633142 12.115714 10.247166 9.440239 10.354458 40 H 12.455266 11.502730 9.154371 8.424733 8.937766 41 H 10.015823 9.048035 6.724779 5.945218 6.499971 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769078 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671887 4.971233 4.254829 2.987007 22 C 4.474719 5.641984 6.060797 5.459847 4.277187 23 C 6.408364 7.592680 8.189991 7.755535 6.643752 24 C 6.517563 7.594727 7.959692 7.358781 6.286145 25 C 7.820588 8.806841 9.050459 8.391015 7.397354 26 C 8.938064 9.958853 10.296419 9.707908 8.707710 27 C 10.162492 11.119406 11.365121 10.734042 9.790837 28 C 10.402676 11.258925 11.333005 10.608559 9.745578 29 C 9.466573 10.260248 10.219280 9.422571 8.599480 30 C 8.142516 8.994660 9.022566 8.242515 7.350121 31 C 11.761753 12.569328 12.581608 11.838765 11.028556 32 H 4.991598 5.228973 5.482445 5.380886 5.081685 33 H 4.291660 5.436357 6.344418 6.226957 5.233999 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843334 3.890895 2.681398 37 H 7.263545 8.452239 9.128732 8.766446 7.671524 38 H 8.980461 10.069313 10.546061 10.045958 9.003873 39 H 11.042413 12.022515 12.328958 11.741180 10.787892 40 H 9.885418 10.581953 10.399931 9.539185 8.805969 41 H 7.480644 8.266124 8.179945 7.324968 6.469236 42 H 4.063395 5.019997 5.105654 4.178575 2.922635 43 H 4.456360 5.692586 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025741 4.730216 3.019367 2.507698 1.400912 27 C 7.222874 5.986599 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216390 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421081 30 C 5.104432 4.161588 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596849 7.812233 9.863203 10.017687 11.360722 33 H 4.654356 5.288862 6.638594 7.237687 8.683235 34 H 3.870426 4.582640 6.218843 6.559051 7.926905 35 H 6.000511 7.045094 9.117849 8.853713 9.880128 36 H 1.085194 2.090697 4.461842 3.871138 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210312 4.846662 2.714177 2.746279 2.166531 39 H 8.159175 6.876607 5.058825 4.653252 3.404733 40 H 6.950268 6.187130 5.913882 4.624603 3.405423 41 H 4.471484 3.770238 4.065595 2.666618 2.148207 42 H 2.699242 3.903703 6.116553 5.923466 7.116791 43 H 2.778300 3.507889 5.245295 5.415557 6.729256 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452039 3.716600 32 H 12.502042 13.750758 13.965155 12.959523 11.631008 33 H 9.539221 10.890025 11.444713 10.749482 9.379876 34 H 8.928901 10.209136 10.590510 9.768195 8.424138 35 H 11.120485 12.141339 12.055466 10.926473 9.786659 36 H 6.254569 7.324993 7.311834 6.218242 4.919964 37 H 2.887105 4.220479 5.268554 5.306237 4.316675 38 H 1.084695 2.129408 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322987 9.471821 9.578286 8.555824 7.269474 43 H 7.741900 8.990974 9.345487 8.531641 7.206642 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863401 4.163150 0.000000 34 H 11.976613 5.207884 3.833239 0.000000 35 H 13.259131 6.136641 7.331235 4.263732 0.000000 36 H 8.628512 6.780577 5.431962 4.510082 5.818980 37 H 6.600410 10.705364 7.251570 6.964305 10.039980 38 H 4.577451 12.506192 9.271474 8.840974 11.399330 39 H 2.671262 14.638912 11.610162 11.020557 13.105585 40 H 2.674189 13.298604 11.376400 10.287832 11.048654 41 H 4.595639 10.878353 8.946779 7.876821 8.932104 42 H 10.900769 4.582655 3.831870 4.532571 6.144572 43 H 10.719468 5.131384 2.764342 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611532 2.214944 0.000000 39 H 8.327158 4.663532 2.452277 0.000000 40 H 6.540516 6.331595 4.959713 4.304058 0.000000 41 H 4.107984 4.799470 4.300900 4.958593 2.480097 42 H 2.674047 7.092488 8.497841 10.406809 8.890744 43 H 3.320306 6.076497 7.705908 9.815241 9.060324 41 42 43 41 H 0.000000 42 H 6.525501 0.000000 43 H 6.688725 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940413703 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000046 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3361 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 895 532. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000808 0.000000109 0.000000261 2 9 -0.000001206 -0.000001374 0.000000562 3 9 -0.000001229 0.000000024 -0.000000430 4 8 0.000000055 -0.000000020 0.000000074 5 1 0.000000133 -0.000000321 0.000000292 6 7 -0.000000774 0.000000298 -0.000000525 7 7 -0.000001183 0.000000338 -0.000000685 8 7 -0.000000652 0.000000381 -0.000000577 9 7 0.000000348 0.000000114 0.000000109 10 7 0.000001587 0.000000331 0.000000352 11 6 -0.000001195 0.000000258 -0.000000650 12 6 -0.000000455 0.000000352 -0.000000432 13 6 -0.000000469 0.000000452 -0.000000501 14 6 -0.000000386 0.000000019 -0.000000188 15 6 -0.000000789 -0.000000355 -0.000000049 16 6 -0.000000724 -0.000000689 0.000000283 17 6 -0.000001187 -0.000000991 0.000000355 18 6 -0.000001648 -0.000001022 0.000000185 19 6 -0.000001606 -0.000000661 -0.000000063 20 6 -0.000001207 -0.000000408 -0.000000240 21 6 -0.000000146 0.000000073 -0.000000110 22 6 0.000000326 0.000000046 0.000000034 23 6 0.000001220 0.000000160 0.000000312 24 6 0.000000861 0.000000176 0.000000182 25 6 0.000001023 0.000000194 0.000000227 26 6 0.000001534 0.000000253 0.000000344 27 6 0.000001665 0.000000261 0.000000412 28 6 0.000001319 0.000000257 0.000000287 29 6 0.000000831 0.000000235 0.000000138 30 6 0.000000694 0.000000146 0.000000104 31 6 0.000001476 0.000000308 0.000000342 32 1 -0.000001566 0.000000219 -0.000000752 33 1 -0.000000038 0.000000402 -0.000000320 34 1 -0.000000472 -0.000000694 0.000000366 35 1 -0.000001899 -0.000001320 0.000000292 36 1 -0.000000468 0.000000098 -0.000000244 37 1 0.000001580 0.000000187 0.000000439 38 1 0.000001805 0.000000290 0.000000481 39 1 0.000002066 0.000000334 0.000000522 40 1 0.000000543 0.000000193 0.000000060 41 1 0.000000286 0.000000129 0.000000018 42 1 -0.000000746 0.000000527 -0.000000691 43 1 -0.000000116 0.000000690 -0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000017 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= -5.46D-12 DEPred=-7.11D-12 R= 7.67D-01 Trust test= 7.67D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-6.53471694D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 -0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 -0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94746 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 -0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00001 0.00001 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 0.00000 0.00000 0.00000 0.00000 1.29464 D8 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0.05954 D81 0.07059 -0.00000 0.00000 -0.00006 -0.00006 0.07053 D82 -3.07083 -0.00000 0.00000 -0.00006 -0.00006 -3.07089 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 0.00000 -0.00001 -0.00001 0.00801 D85 0.00257 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00001 -0.00001 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13915 D88 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 0.00000 0.00000 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.538368D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196455 5.350187 7.723162 2 9 0 -0.349438 7.412021 1.489274 3 9 0 2.971393 10.154755 4.811133 4 8 0 2.745322 5.923761 5.047995 5 1 0 1.798634 5.737164 4.995730 6 7 0 5.143337 6.097619 1.608027 7 7 0 4.904022 8.155726 2.515010 8 7 0 4.750550 7.200114 3.456645 9 7 0 1.891741 7.720057 8.748354 10 7 0 -0.117105 9.163173 15.934884 11 6 0 5.137806 7.444181 1.428355 12 6 0 4.891394 5.983103 2.897807 13 6 0 4.430258 7.545459 4.817260 14 6 0 2.935066 7.315247 5.140264 15 6 0 2.024675 8.095434 4.133446 16 6 0 1.202128 7.392409 3.247966 17 6 0 0.435212 8.101035 2.335399 18 6 0 0.406687 9.497938 2.326270 19 6 0 1.253110 10.175409 3.178921 20 6 0 2.059714 9.487337 4.041067 21 6 0 2.584429 7.837525 6.475201 22 6 0 2.216608 7.116234 7.597412 23 6 0 1.753643 5.498227 9.345099 24 6 0 1.639257 6.840775 9.727414 25 6 0 1.264653 7.316665 11.067937 26 6 0 1.062196 6.429260 12.132867 27 6 0 0.706582 6.900056 13.386407 28 6 0 0.548777 8.276652 13.592380 29 6 0 0.751125 9.173230 12.534598 30 6 0 1.106032 8.692035 11.285538 31 6 0 0.181528 8.766094 14.884555 32 1 0 5.317185 7.915514 0.471503 33 1 0 4.802895 5.067309 3.464002 34 1 0 1.185822 6.309763 3.205638 35 1 0 -0.324371 9.998841 1.692552 36 1 0 2.602151 8.914918 6.603878 37 1 0 1.589030 4.616058 9.948807 38 1 0 1.185009 5.360337 11.995456 39 1 0 0.551828 6.208741 14.207457 40 1 0 0.628659 10.238494 12.697456 41 1 0 1.264261 9.377138 10.460280 42 1 0 4.686266 8.593318 4.959626 43 1 0 5.020474 6.926682 5.497961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042308 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829176 5.649101 5.606923 4.196914 4.774254 7 N 6.505906 5.404080 3.606016 4.007202 4.652618 8 N 5.305544 5.470405 3.705394 2.860492 3.636319 9 N 2.600030 7.603421 4.753431 4.200944 4.245317 10 N 9.344721 14.553219 11.587057 11.713736 11.622077 11 C 7.256786 5.487677 4.846003 4.597548 5.175920 12 C 5.563032 5.611782 4.974928 3.038496 3.745255 13 C 4.272396 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464122 2.521124 16 C 5.018639 2.345366 3.633778 2.788992 2.479987 17 C 6.300567 1.344003 4.096247 4.175561 3.811060 18 C 7.038008 2.371358 3.630932 5.064755 4.817360 19 C 6.694983 3.613777 2.370029 4.878180 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800699 2.878961 2.392759 2.686601 22 C 1.770633 6.631850 4.191141 2.863748 2.974102 23 C 1.687803 8.354613 6.612338 4.430531 4.356159 24 C 2.559170 8.494009 6.076748 4.895023 4.861295 25 C 3.990340 9.714174 7.079216 6.353916 6.296956 26 C 4.679364 10.781680 8.433987 7.299579 7.208333 27 C 6.057571 11.954877 9.447633 8.639371 8.540981 28 C 6.762157 12.167151 9.300895 9.130576 9.050610 29 C 6.313046 11.238874 8.095980 8.401493 8.350949 30 C 5.004747 9.986171 6.894711 7.018372 6.983741 31 C 8.186202 13.474012 10.544456 10.555084 10.467966 32 H 8.300989 5.779271 5.417502 5.614787 6.131398 33 H 5.001399 5.995311 5.572367 2.734255 3.438093 34 H 4.727598 2.553019 4.533193 2.444446 1.976825 35 H 8.020774 2.594916 4.540035 6.106414 5.794828 36 H 3.758283 6.093419 2.210763 3.374654 3.651014 37 H 2.421034 9.118046 7.680090 5.202408 5.082694 38 H 4.390401 10.814056 8.819984 7.142775 7.036668 39 H 6.744479 12.806731 10.474552 9.422758 9.307675 40 H 7.148226 11.600387 8.227363 9.033905 8.997077 41 H 4.957534 9.324413 5.952466 6.588792 6.587585 42 H 4.934996 6.228733 2.323989 3.301758 4.061691 43 H 3.925805 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936729 6.036995 0.000000 10 N 15.566910 14.363832 13.537138 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524445 12 C 1.319137 2.206125 1.346571 6.800281 14.323522 13 C 3.592200 2.428422 1.439835 4.682739 12.120110 14 C 4.340021 3.387500 2.478672 3.777659 11.369010 15 C 4.482752 3.303576 2.947890 4.632057 12.041645 16 C 4.460831 3.850181 3.559750 5.553124 12.877650 17 C 5.168094 4.472753 4.548736 6.587307 13.652076 18 C 5.874853 4.697146 5.042508 6.827108 13.622805 19 C 5.850637 4.224814 4.600173 6.120064 12.869215 20 C 5.188314 3.491722 3.579600 5.030908 12.095722 21 C 5.767553 4.600530 3.769623 2.379251 9.926793 22 C 6.743593 5.842392 4.855290 1.339705 8.896607 23 C 8.468269 7.977299 6.822885 2.304714 7.768964 24 C 8.874418 8.025369 7.009409 1.339942 6.856459 25 C 10.296609 9.332823 8.372385 2.436479 5.385724 26 C 11.293271 10.499690 9.459123 3.716078 4.829116 27 C 12.611857 11.721028 10.725852 4.856804 3.506407 28 C 13.018559 11.903399 11.024834 5.057464 2.591648 29 C 12.171313 10.893760 10.114238 4.212880 3.509397 30 C 10.802085 9.572592 8.763556 2.828318 4.830575 31 C 14.422430 13.254439 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437892 33 H 2.149903 3.232512 2.133460 6.590619 14.018038 34 H 4.273089 4.208273 3.682800 5.762720 13.110044 35 H 6.717329 5.604427 6.058029 7.738757 14.268333 36 H 6.273223 4.753296 4.178666 2.555611 9.722328 37 H 9.186769 8.875796 7.669467 3.341785 7.708454 38 H 11.140495 10.560498 9.434467 4.075712 5.628157 39 H 13.410441 12.627180 11.584129 5.820761 3.487140 40 H 12.669041 11.238277 10.564769 4.851115 3.491907 41 H 10.206119 8.824229 8.120625 2.463806 5.650242 42 H 4.203646 2.493000 2.050390 4.788153 11.993890 43 H 3.979199 3.228329 2.077160 4.580772 11.845927 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260436 1.546910 0.000000 15 C 4.175313 3.769195 2.560645 1.565626 0.000000 16 C 4.336268 3.964775 3.592621 2.567064 1.398178 17 C 4.834106 4.965833 4.735894 3.838490 2.399875 18 C 5.235232 5.726545 5.119212 4.367540 2.801926 19 C 5.061122 5.558019 4.437911 3.854396 2.415104 20 C 4.524975 4.648130 3.161146 2.586977 1.395405 21 C 5.669666 4.643137 2.498230 1.475729 2.421499 22 C 6.833608 5.524920 3.579626 2.567754 3.604820 23 C 8.826898 7.186665 5.644179 4.730534 5.829260 24 C 9.026534 7.612852 5.691737 4.790218 5.745885 25 C 10.389375 9.037846 7.010304 6.158537 7.019350 26 C 11.499010 10.007405 8.130673 7.293087 8.227590 27 C 12.764279 11.329792 9.365500 8.552041 9.422504 28 C 13.027498 11.768287 9.623059 8.834984 9.575100 29 C 12.065704 10.962959 8.703043 7.930817 8.565216 30 C 10.722705 9.592774 7.362318 6.557842 7.235486 31 C 14.400745 13.176115 10.995094 10.229278 10.928555 32 H 1.081618 3.130889 4.450751 5.275618 4.927760 33 H 3.147307 1.080318 2.848051 3.369253 4.163677 34 H 4.479265 3.732657 3.827615 2.795287 2.180165 35 H 6.035849 6.692010 6.195917 5.450901 3.885735 36 H 5.947996 5.250822 2.899896 2.193614 2.666096 37 H 9.653506 7.905125 6.556427 5.676223 6.790748 38 H 11.473039 9.843391 8.175139 7.340165 8.366421 39 H 13.633156 12.115730 10.247187 9.440242 10.354448 40 H 12.455249 11.502712 9.154348 8.424728 8.937776 41 H 10.015805 9.048014 6.724750 5.945212 6.499986 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671888 4.971234 4.254829 2.987008 22 C 4.474720 5.641984 6.060798 5.459848 4.277187 23 C 6.408363 7.592679 8.189990 7.755535 6.643751 24 C 6.517563 7.594727 7.959691 7.358780 6.286145 25 C 7.820587 8.806840 9.050458 8.391014 7.397353 26 C 8.938048 9.958832 10.296399 9.707895 8.707704 27 C 10.162478 11.119388 11.365103 10.734030 9.790831 28 C 10.402675 11.258924 11.333004 10.608557 9.745577 29 C 9.466586 10.260266 10.219297 9.422581 8.599485 30 C 8.142532 8.994680 9.022585 8.242528 7.350127 31 C 11.761753 12.569327 12.581606 11.838763 11.028554 32 H 4.991600 5.228975 5.482446 5.380886 5.081686 33 H 4.291652 5.436349 6.344411 6.226952 5.233994 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855713 4.843336 3.890897 2.681399 37 H 7.263544 8.452239 9.128732 8.766446 7.671524 38 H 8.980434 10.069277 10.546028 10.045937 9.003863 39 H 11.042391 12.022485 12.328929 11.741161 10.787882 40 H 9.885440 10.581984 10.399962 9.539205 8.805977 41 H 7.480674 8.266164 8.179985 7.324995 6.469249 42 H 4.063394 5.019997 5.105653 4.178574 2.922634 43 H 4.456360 5.692586 6.161007 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025744 4.730218 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403821 3.776457 2.420808 28 C 7.415588 6.329919 5.216392 4.264839 2.794077 29 C 6.470039 5.545690 4.968258 3.756249 2.421082 30 C 5.104428 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620882 5.694553 4.223811 32 H 6.596850 7.812234 9.863205 10.017689 11.360723 33 H 4.654354 5.288861 6.638594 7.237687 8.683236 34 H 3.870426 4.582640 6.218842 6.559050 7.926904 35 H 6.000512 7.045096 9.117848 8.853713 9.880127 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210318 4.846666 2.714176 2.746280 2.166531 39 H 8.159178 6.876608 5.058826 4.653252 3.404733 40 H 6.950263 6.187128 5.913884 4.624603 3.405423 41 H 4.471477 3.770235 4.065597 2.666618 2.148207 42 H 2.699242 3.903703 6.116554 5.923467 7.116792 43 H 2.778300 3.507889 5.245297 5.415559 6.729258 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502051 13.750766 13.965155 12.959514 11.630999 33 H 9.539233 10.890035 11.444713 10.749471 9.379865 34 H 8.928885 10.209122 10.590509 9.768208 8.424154 35 H 11.120462 12.141318 12.055465 10.926495 9.786684 36 H 6.254572 7.324995 7.311832 6.218236 4.919958 37 H 2.887105 4.220481 5.268558 5.306243 4.316680 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323005 9.471835 9.578285 8.555807 7.269455 43 H 7.741924 8.990994 9.345487 8.531623 7.206621 31 32 33 34 35 31 C 0.000000 32 H 15.324311 0.000000 33 H 12.863401 4.163150 0.000000 34 H 11.976613 5.207887 3.833231 0.000000 35 H 13.259131 6.136641 7.331228 4.263732 0.000000 36 H 8.628509 6.780578 5.431960 4.510083 5.818982 37 H 6.600415 10.705364 7.251568 6.964304 10.039980 38 H 4.577450 12.506210 9.271498 8.840945 11.399289 39 H 2.671262 14.638925 11.610179 11.020534 13.105550 40 H 2.674189 13.298588 11.376383 10.287855 11.048693 41 H 4.595639 10.878336 8.946757 7.876850 8.932152 42 H 10.900768 4.582654 3.831871 4.532571 6.144571 43 H 10.719468 5.131384 2.764344 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611539 2.214940 0.000000 39 H 8.327162 4.663532 2.452276 0.000000 40 H 6.540506 6.331601 4.959713 4.304058 0.000000 41 H 4.107972 4.799475 4.300900 4.958592 2.480097 42 H 2.674047 7.092488 8.497875 10.406833 8.890714 43 H 3.320305 6.076497 7.705951 9.815272 9.060292 41 42 43 41 H 0.000000 42 H 6.525464 0.000000 43 H 6.688684 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940890086 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000049 -0.000028 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1273 289. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1710 222. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 3 cycles NFock= 3 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 0.000000848 0.000000098 0.000000376 2 9 -0.000001162 -0.000001331 0.000000617 3 9 -0.000001311 -0.000000063 -0.000000550 4 8 0.000000115 -0.000000067 0.000000021 5 1 0.000000070 -0.000000306 0.000000282 6 7 -0.000000769 0.000000314 -0.000000446 7 7 -0.000001153 0.000000400 -0.000000709 8 7 -0.000000708 0.000000301 -0.000000470 9 7 0.000000371 0.000000010 0.000000173 10 7 0.000001605 0.000000319 0.000000319 11 6 -0.000001215 0.000000217 -0.000000725 12 6 -0.000000421 0.000000357 -0.000000513 13 6 -0.000000440 0.000000443 -0.000000514 14 6 -0.000000249 -0.000000069 -0.000000091 15 6 -0.000000620 -0.000000324 0.000000162 16 6 -0.000000912 -0.000000820 0.000000106 17 6 -0.000001322 -0.000001189 0.000000225 18 6 -0.000001641 -0.000001098 0.000000114 19 6 -0.000001522 -0.000000388 0.000000025 20 6 -0.000001112 -0.000000193 -0.000000086 21 6 -0.000000235 0.000000093 -0.000000035 22 6 0.000000280 0.000000099 0.000000006 23 6 0.000001135 0.000000272 0.000000285 24 6 0.000000885 0.000000110 0.000000148 25 6 0.000001053 0.000000150 0.000000199 26 6 0.000001575 0.000000306 0.000000276 27 6 0.000001740 0.000000099 0.000000345 28 6 0.000001355 0.000000237 0.000000181 29 6 0.000000825 0.000000302 -0.000000022 30 6 0.000000659 0.000000090 0.000000106 31 6 0.000001379 0.000000408 0.000000611 32 1 -0.000001567 0.000000226 -0.000000755 33 1 -0.000000042 0.000000412 -0.000000325 34 1 -0.000000461 -0.000000739 0.000000366 35 1 -0.000001950 -0.000001284 0.000000262 36 1 -0.000000456 0.000000111 -0.000000273 37 1 0.000001589 0.000000257 0.000000403 38 1 0.000001841 0.000000320 0.000000496 39 1 0.000002086 0.000000337 0.000000571 40 1 0.000000502 0.000000212 0.000000080 41 1 0.000000250 0.000000128 0.000000023 42 1 -0.000000746 0.000000557 -0.000000684 43 1 -0.000000150 0.000000687 -0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000060 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= 1.59D-11 DEPred=-7.54D-12 R=-2.11D+00 Trust test=-2.11D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-4.44260640D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30810 0.69190 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 -0.00000 -0.00000 0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 -0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 -0.00000 0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 -0.00000 -0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 -0.00000 0.00000 0.00000 2.55178 R10 2.49399 0.00000 -0.00000 0.00000 0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 -0.00000 0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 -0.00000 0.00000 0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 -0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92324 -0.00000 -0.00000 0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R21 2.95861 0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 0.00000 -0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 -0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 -0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 -0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 1.78519 A5 1.91591 -0.00000 -0.00000 0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 -0.00000 0.00000 2.11123 A7 2.25520 0.00000 -0.00000 0.00000 -0.00000 2.25520 A8 1.95806 -0.00000 -0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 -0.00000 0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 -0.00000 0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 0.00000 2.14132 A15 1.95696 -0.00000 -0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 0.00000 0.00000 -0.00000 0.00000 1.87790 A17 1.90987 0.00000 -0.00000 0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 -0.00000 0.00000 1.92136 A19 1.88353 -0.00000 -0.00000 0.00000 -0.00000 1.88353 A20 1.91419 0.00000 -0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 -0.00000 0.00000 -0.00000 1.83772 A22 1.95210 0.00000 -0.00000 0.00000 -0.00000 1.95210 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D95 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 -0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 -0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 -0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 -0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.039583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196443 5.350187 7.723160 2 9 0 -0.349436 7.412041 1.489269 3 9 0 2.971405 10.154754 4.811135 4 8 0 2.745312 5.923761 5.047993 5 1 0 1.798623 5.737169 4.995728 6 7 0 5.143334 6.097608 1.608030 7 7 0 4.904026 8.155716 2.515012 8 7 0 4.750549 7.200105 3.456647 9 7 0 1.891740 7.720058 8.748353 10 7 0 -0.117102 9.163169 15.934886 11 6 0 5.137808 7.444169 1.428358 12 6 0 4.891389 5.983092 2.897809 13 6 0 4.430257 7.545451 4.817262 14 6 0 2.935063 7.315246 5.140264 15 6 0 2.024677 8.095439 4.133445 16 6 0 1.202128 7.392419 3.247964 17 6 0 0.435217 8.101050 2.335396 18 6 0 0.406699 9.497953 2.326268 19 6 0 1.253125 10.175419 3.178922 20 6 0 2.059724 9.487342 4.041068 21 6 0 2.584428 7.837525 6.475201 22 6 0 2.216603 7.116234 7.597411 23 6 0 1.753633 5.498228 9.345097 24 6 0 1.639254 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062238 6.429263 12.132877 27 6 0 0.706625 6.900058 13.386418 28 6 0 0.548778 8.276650 13.592381 29 6 0 0.751083 9.173226 12.534589 30 6 0 1.105989 8.692032 11.285528 31 6 0 0.181530 8.766092 14.884557 32 1 0 5.317189 7.915503 0.471506 33 1 0 4.802886 5.067299 3.464004 34 1 0 1.185817 6.309773 3.205634 35 1 0 -0.324355 9.998861 1.692550 36 1 0 2.602154 8.914917 6.603878 37 1 0 1.589013 4.616060 9.948804 38 1 0 1.185088 5.360342 11.995474 39 1 0 0.551906 6.208745 14.207476 40 1 0 0.628584 10.238488 12.697440 41 1 0 1.264187 9.377134 10.460263 42 1 0 4.686270 8.593308 4.959628 43 1 0 5.020469 6.926670 5.497963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042310 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829174 5.649103 5.606924 4.196914 4.774255 7 N 6.505905 5.404078 3.606017 4.007201 4.652617 8 N 5.305543 5.470406 3.705394 2.860491 3.636319 9 N 2.600030 7.603423 4.753431 4.200944 4.245317 10 N 9.344720 14.553223 11.587060 11.713736 11.622077 11 C 7.256785 5.487676 4.846004 4.597547 5.175919 12 C 5.563031 5.611785 4.974929 3.038496 3.745256 13 C 4.272394 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522384 3.618717 2.365658 2.464121 2.521125 16 C 5.018641 2.345366 3.633778 2.788992 2.479988 17 C 6.300569 1.344003 4.096247 4.175561 3.811060 18 C 7.038010 2.371358 3.630932 5.064755 4.817361 19 C 6.694984 3.613777 2.370029 4.878181 4.826637 20 C 5.540085 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800699 2.878961 2.392759 2.686601 22 C 1.770634 6.631851 4.191141 2.863748 2.974102 23 C 1.687803 8.354616 6.612338 4.430531 4.356160 24 C 2.559170 8.494013 6.076748 4.895023 4.861296 25 C 3.990339 9.714178 7.079217 6.353916 6.296956 26 C 4.679363 10.781701 8.433985 7.299579 7.208340 27 C 6.057570 11.954896 9.447632 8.639371 8.540987 28 C 6.762156 12.167155 9.300897 9.130576 9.050610 29 C 6.313045 11.238861 8.095984 8.401493 8.350943 30 C 5.004747 9.986157 6.894715 7.018372 6.983735 31 C 8.186201 13.474016 10.544459 10.555084 10.467966 32 H 8.300987 5.779269 5.417503 5.614786 6.131397 33 H 5.001398 5.995316 5.572368 2.734257 3.438095 34 H 4.727600 2.553019 4.533193 2.444446 1.976826 35 H 8.020776 2.594916 4.540035 6.106414 5.794829 36 H 3.758284 6.093418 2.210762 3.374654 3.651013 37 H 2.421034 9.118049 7.680090 5.202408 5.082695 38 H 4.390400 10.814091 8.819979 7.142775 7.036680 39 H 6.744478 12.806761 10.474550 9.422758 9.307685 40 H 7.148226 11.600363 8.227370 9.033905 8.997068 41 H 4.957533 9.324382 5.952473 6.588792 6.587573 42 H 4.934995 6.228733 2.323989 3.301758 4.061691 43 H 3.925802 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936729 6.036994 0.000000 10 N 15.566910 14.363833 13.537138 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800280 14.323521 13 C 3.592200 2.428422 1.439835 4.682738 12.120110 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482753 3.303575 2.947890 4.632058 12.041647 16 C 4.460832 3.850180 3.559750 5.553125 12.877653 17 C 5.168096 4.472751 4.548736 6.587309 13.652080 18 C 5.874855 4.697145 5.042509 6.827110 13.622809 19 C 5.850639 4.224814 4.600174 6.120065 12.869219 20 C 5.188316 3.491722 3.579601 5.030909 12.095725 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743592 5.842391 4.855290 1.339705 8.896608 23 C 8.468267 7.977297 6.822883 2.304714 7.768962 24 C 8.874416 8.025368 7.009407 1.339942 6.856458 25 C 10.296607 9.332822 8.372383 2.436479 5.385724 26 C 11.293262 10.499681 9.459112 3.716077 4.829116 27 C 12.611849 11.721020 10.725843 4.856804 3.506407 28 C 13.018558 11.903399 11.024833 5.057465 2.591649 29 C 12.171318 10.893768 10.114246 4.212882 3.509397 30 C 10.802091 9.572600 8.763564 2.828320 4.830575 31 C 14.422430 13.254439 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590619 14.018037 34 H 4.273090 4.208270 3.682800 5.762722 13.110047 35 H 6.717332 5.604426 6.058030 7.738758 14.268339 36 H 6.273224 4.753296 4.178666 2.555611 9.722330 37 H 9.186767 8.875794 7.669465 3.341785 7.708451 38 H 11.140479 10.560481 9.434448 4.075709 5.628158 39 H 13.410430 12.627167 11.584115 5.820760 3.487140 40 H 12.669052 11.238290 10.564782 4.851117 3.491907 41 H 10.206131 8.824245 8.120641 2.463809 5.650243 42 H 4.203646 2.493001 2.050390 4.788152 11.993891 43 H 3.979198 3.228329 2.077160 4.580770 11.845925 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769197 2.560646 1.565626 0.000000 16 C 4.336268 3.964777 3.592622 2.567064 1.398178 17 C 4.834105 4.965836 4.735894 3.838490 2.399875 18 C 5.235233 5.726548 5.119212 4.367540 2.801926 19 C 5.061123 5.558021 4.437912 3.854396 2.415104 20 C 4.524976 4.648132 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498230 1.475729 2.421499 22 C 6.833608 5.524920 3.579625 2.567754 3.604821 23 C 8.826896 7.186663 5.644176 4.730534 5.829261 24 C 9.026532 7.612851 5.691735 4.790217 5.745886 25 C 10.389373 9.037844 7.010302 6.158537 7.019351 26 C 11.499002 10.007395 8.130661 7.293085 8.227596 27 C 12.764272 11.329783 9.365490 8.552039 9.422510 28 C 13.027498 11.768286 9.623059 8.834984 9.575102 29 C 12.065710 10.962965 8.703052 7.930820 8.565213 30 C 10.722711 9.592780 7.362328 6.557845 7.235482 31 C 14.400746 13.176114 10.995093 10.229279 10.928557 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369255 4.163680 34 H 4.479264 3.732659 3.827615 2.795287 2.180165 35 H 6.035849 6.692013 6.195917 5.450901 3.885736 36 H 5.947996 5.250823 2.899896 2.193614 2.666095 37 H 9.653505 7.905124 6.556426 5.676223 6.790749 38 H 11.473024 9.843373 8.175118 7.340161 8.366430 39 H 13.633145 12.115717 10.247171 9.440240 10.354456 40 H 12.455261 11.502724 9.154364 8.424731 8.937770 41 H 10.015818 9.048028 6.724769 5.945216 6.499977 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538917 4.671888 4.971234 4.254829 2.987007 22 C 4.474721 5.641985 6.060798 5.459849 4.277188 23 C 6.408366 7.592682 8.189993 7.755536 6.643752 24 C 6.517565 7.594730 7.959694 7.358782 6.286146 25 C 7.820590 8.806843 9.050462 8.391017 7.397355 26 C 8.938061 9.958849 10.296416 9.707906 8.707709 27 C 10.162490 11.119404 11.365119 10.734041 9.790837 28 C 10.402678 11.258928 11.333008 10.608561 9.745579 29 C 9.466579 10.260257 10.219288 9.422576 8.599483 30 C 8.142523 8.994669 9.022575 8.242521 7.350125 31 C 11.761756 12.569331 12.581611 11.838767 11.028557 32 H 4.991599 5.228974 5.482445 5.380887 5.081686 33 H 4.291656 5.436353 6.344415 6.226955 5.233997 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843335 3.890896 2.681398 37 H 7.263547 8.452241 9.128735 8.766447 7.671525 38 H 8.980455 10.069305 10.546054 10.045954 9.003871 39 H 11.042409 12.022509 12.328953 11.741177 10.787890 40 H 9.885427 10.581965 10.399943 9.539194 8.805973 41 H 7.480655 8.266138 8.179960 7.324978 6.469242 42 H 4.063394 5.019997 5.105653 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488643 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730216 3.019366 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470041 5.545691 4.968257 3.756249 2.421082 30 C 5.104431 4.161588 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863203 10.017688 11.360722 33 H 4.654355 5.288861 6.638592 7.237685 8.683234 34 H 3.870427 4.582641 6.218844 6.559052 7.926906 35 H 6.000512 7.045097 9.117851 8.853716 9.880131 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210314 4.846663 2.714177 2.746279 2.166531 39 H 8.159176 6.876607 5.058825 4.653252 3.404733 40 H 6.950267 6.187129 5.913882 4.624603 3.405423 41 H 4.471482 3.770237 4.065595 2.666618 2.148207 42 H 2.699242 3.903702 6.116552 5.923465 7.116791 43 H 2.778300 3.507888 5.245294 5.415556 6.729255 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715933 2.449944 1.429735 2.452040 3.716600 32 H 12.502044 13.750760 13.965155 12.959520 11.631005 33 H 9.539222 10.890026 11.444711 10.749477 9.379871 34 H 8.928898 10.209134 10.590512 9.768201 8.424145 35 H 11.120482 12.141337 12.055470 10.926484 9.786671 36 H 6.254570 7.324994 7.311834 6.218240 4.919963 37 H 2.887105 4.220479 5.268555 5.306239 4.316676 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322992 9.471824 9.578284 8.555818 7.269468 43 H 7.741905 8.990978 9.345485 8.531634 7.206634 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863399 4.163150 0.000000 34 H 11.976616 5.207885 3.833235 0.000000 35 H 13.259136 6.136640 7.331231 4.263732 0.000000 36 H 8.628511 6.780578 5.431961 4.510083 5.818981 37 H 6.600411 10.705363 7.251567 6.964307 10.039983 38 H 4.577451 12.506196 9.271479 8.840967 11.399321 39 H 2.671262 14.638915 11.610165 11.020552 13.105579 40 H 2.674189 13.298599 11.376394 10.287841 11.048670 41 H 4.595639 10.878348 8.946771 7.876832 8.932122 42 H 10.900768 4.582655 3.831870 4.532571 6.144571 43 H 10.719466 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611534 2.214943 0.000000 39 H 8.327160 4.663532 2.452276 0.000000 40 H 6.540513 6.331597 4.959713 4.304059 0.000000 41 H 4.107980 4.799471 4.300900 4.958593 2.480097 42 H 2.674047 7.092487 8.497850 10.406815 8.890734 43 H 3.320305 6.076495 7.705919 9.815248 9.060313 41 42 43 41 H 0.000000 42 H 6.525490 0.000000 43 H 6.688711 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940224163 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000034 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2985 857. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2896 229. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000862 0.000000080 0.000000196 2 9 -0.000001178 -0.000001337 0.000000601 3 9 -0.000001161 0.000000069 -0.000000412 4 8 0.000000064 -0.000000009 0.000000062 5 1 0.000000111 -0.000000330 0.000000292 6 7 -0.000000762 0.000000298 -0.000000544 7 7 -0.000001172 0.000000285 -0.000000692 8 7 -0.000000666 0.000000426 -0.000000559 9 7 0.000000383 0.000000166 0.000000015 10 7 0.000001598 0.000000322 0.000000329 11 6 -0.000001212 0.000000287 -0.000000635 12 6 -0.000000444 0.000000361 -0.000000425 13 6 -0.000000482 0.000000424 -0.000000513 14 6 -0.000000322 0.000000067 -0.000000219 15 6 -0.000000859 -0.000000424 -0.000000089 16 6 -0.000000742 -0.000000608 0.000000276 17 6 -0.000001116 -0.000000930 0.000000405 18 6 -0.000001586 -0.000001030 0.000000228 19 6 -0.000001701 -0.000000804 -0.000000178 20 6 -0.000001308 -0.000000434 -0.000000234 21 6 -0.000000149 0.000000077 -0.000000176 22 6 0.000000282 0.000000095 0.000000081 23 6 0.000001171 0.000000112 0.000000350 24 6 0.000000866 0.000000173 0.000000206 25 6 0.000001023 0.000000208 0.000000259 26 6 0.000001525 0.000000257 0.000000401 27 6 0.000001672 0.000000303 0.000000417 28 6 0.000001323 0.000000251 0.000000293 29 6 0.000000817 0.000000206 0.000000161 30 6 0.000000678 0.000000180 0.000000112 31 6 0.000001469 0.000000304 0.000000329 32 1 -0.000001565 0.000000215 -0.000000756 33 1 -0.000000040 0.000000384 -0.000000315 34 1 -0.000000466 -0.000000682 0.000000368 35 1 -0.000001876 -0.000001334 0.000000329 36 1 -0.000000464 0.000000108 -0.000000236 37 1 0.000001567 0.000000133 0.000000484 38 1 0.000001811 0.000000259 0.000000466 39 1 0.000002063 0.000000337 0.000000517 40 1 0.000000546 0.000000192 0.000000060 41 1 0.000000292 0.000000132 0.000000005 42 1 -0.000000737 0.000000527 -0.000000686 43 1 -0.000000115 0.000000685 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002063 RMS 0.000000723 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 0.000000026 Search for a local minimum. Step number 135 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -3.00D-11 DEPred=-2.04D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-7.47229073D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72705 0.27295 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 -0.00000 0.00000 -0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 0.00000 -0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 -0.00000 0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 -0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 -0.00000 0.00000 -0.00000 2.55178 R10 2.49399 -0.00000 -0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 0.00000 -0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 0.00000 2.72089 R13 2.53167 0.00000 -0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 -0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 -0.00000 -0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95860 R22 2.78872 0.00000 -0.00000 0.00000 0.00000 2.78872 R23 2.64217 -0.00000 -0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 -0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 -0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 -0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 -0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 -0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 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1.78519 0.00000 -0.00000 0.00000 0.00000 1.78519 A5 1.91591 0.00000 0.00000 -0.00000 0.00000 1.91591 A6 2.11123 -0.00000 -0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 0.00000 1.95806 A9 2.01112 0.00000 0.00000 -0.00000 0.00000 2.01112 A10 2.15108 -0.00000 -0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 -0.00000 0.00000 0.00000 2.12096 A12 1.92548 -0.00000 -0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 -0.00000 0.00000 2.21639 A14 2.14132 0.00000 -0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 -0.00000 0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 -0.00000 -0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 -0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 -0.00000 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0.00000 0.07757 D59 3.14013 0.00000 -0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 -0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 0.00000 -0.00000 0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 -0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 -0.00000 -0.00000 0.00000 0.00000 0.09826 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 -0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 -0.00000 -0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 -0.00000 0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 0.00000 -0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 -0.00000 0.00000 -0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 -0.00000 0.00000 -0.00000 0.00586 D76 3.13683 0.00000 0.00000 0.00000 0.00000 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-0.00435 D95 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 D96 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00127 0.00000 -0.00000 0.00000 -0.00000 0.00127 D100 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14085 0.00000 -0.00000 0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.365613D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196447 5.350187 7.723160 2 9 0 -0.349438 7.412036 1.489273 3 9 0 2.971403 10.154754 4.811135 4 8 0 2.745316 5.923761 5.047994 5 1 0 1.798627 5.737167 4.995728 6 7 0 5.143335 6.097611 1.608028 7 7 0 4.904024 8.155719 2.515011 8 7 0 4.750550 7.200107 3.456646 9 7 0 1.891741 7.720058 8.748353 10 7 0 -0.117104 9.163171 15.934885 11 6 0 5.137807 7.444173 1.428356 12 6 0 4.891392 5.983095 2.897808 13 6 0 4.430258 7.545453 4.817261 14 6 0 2.935065 7.315246 5.140264 15 6 0 2.024677 8.095437 4.133446 16 6 0 1.202128 7.392416 3.247966 17 6 0 0.435215 8.101046 2.335399 18 6 0 0.406695 9.497949 2.326271 19 6 0 1.253120 10.175417 3.178923 20 6 0 2.059722 9.487341 4.041069 21 6 0 2.584430 7.837525 6.475201 22 6 0 2.216606 7.116234 7.597411 23 6 0 1.753635 5.498227 9.345097 24 6 0 1.639255 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062226 6.429263 12.132874 27 6 0 0.706612 6.900057 13.386415 28 6 0 0.548777 8.276651 13.592380 29 6 0 0.751095 9.173227 12.534591 30 6 0 1.106001 8.692033 11.285531 31 6 0 0.181528 8.766093 14.884556 32 1 0 5.317186 7.915506 0.471504 33 1 0 4.802890 5.067302 3.464003 34 1 0 1.185818 6.309770 3.205637 35 1 0 -0.324362 9.998855 1.692553 36 1 0 2.602155 8.914917 6.603878 37 1 0 1.589017 4.616060 9.948804 38 1 0 1.185065 5.360341 11.995469 39 1 0 0.551882 6.208744 14.207470 40 1 0 0.628605 10.238490 12.697444 41 1 0 1.264208 9.377135 10.460267 42 1 0 4.686270 8.593310 4.959627 43 1 0 5.020472 6.926673 5.497961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042308 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829175 5.649104 5.606924 4.196914 4.774254 7 N 6.505906 5.404079 3.606016 4.007201 4.652617 8 N 5.305544 5.470406 3.705394 2.860492 3.636319 9 N 2.600030 7.603421 4.753431 4.200944 4.245317 10 N 9.344720 14.553218 11.587059 11.713737 11.622077 11 C 7.256786 5.487677 4.846004 4.597547 5.175919 12 C 5.563032 5.611785 4.974929 3.038496 3.745256 13 C 4.272395 5.825702 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521124 16 C 5.018639 2.345366 3.633778 2.788992 2.479987 17 C 6.300567 1.344003 4.096247 4.175561 3.811059 18 C 7.038008 2.371358 3.630932 5.064755 4.817360 19 C 6.694983 3.613777 2.370029 4.878181 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800698 2.878961 2.392759 2.686601 22 C 1.770633 6.631849 4.191141 2.863748 2.974102 23 C 1.687803 8.354613 6.612338 4.430531 4.356159 24 C 2.559170 8.494009 6.076748 4.895023 4.861295 25 C 3.990339 9.714174 7.079217 6.353917 6.296956 26 C 4.679363 10.781692 8.433986 7.299579 7.208338 27 C 6.057570 11.954888 9.447632 8.639371 8.540985 28 C 6.762156 12.167151 9.300896 9.130576 9.050610 29 C 6.313046 11.238862 8.095983 8.401493 8.350945 30 C 5.004747 9.986158 6.894714 7.018372 6.983736 31 C 8.186202 13.474012 10.544458 10.555085 10.467966 32 H 8.300988 5.779270 5.417502 5.614786 6.131397 33 H 5.001399 5.995316 5.572368 2.734257 3.438095 34 H 4.727599 2.553019 4.533193 2.444446 1.976825 35 H 8.020774 2.594916 4.540035 6.106414 5.794828 36 H 3.758284 6.093418 2.210762 3.374654 3.651014 37 H 2.421034 9.118046 7.680090 5.202408 5.082694 38 H 4.390400 10.814079 8.819981 7.142775 7.036677 39 H 6.744478 12.806750 10.474550 9.422758 9.307682 40 H 7.148226 11.600367 8.227368 9.033905 8.997071 41 H 4.957533 9.324388 5.952471 6.588792 6.587576 42 H 4.934996 6.228734 2.323989 3.301758 4.061691 43 H 3.925804 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936729 6.036995 0.000000 10 N 15.566911 14.363834 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800281 14.323522 13 C 3.592200 2.428422 1.439835 4.682739 12.120111 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482753 3.303575 2.947891 4.632056 12.041646 16 C 4.460833 3.850180 3.559751 5.553123 12.877650 17 C 5.168096 4.472752 4.548737 6.587307 13.652077 18 C 5.874856 4.697145 5.042509 6.827108 13.622805 19 C 5.850639 4.224814 4.600175 6.120063 12.869216 20 C 5.188316 3.491722 3.579601 5.030908 12.095723 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743593 5.842391 4.855290 1.339705 8.896608 23 C 8.468268 7.977299 6.822885 2.304714 7.768963 24 C 8.874417 8.025369 7.009408 1.339942 6.856459 25 C 10.296608 9.332822 8.372384 2.436479 5.385724 26 C 11.293265 10.499684 9.459116 3.716077 4.829116 27 C 12.611852 11.721023 10.725846 4.856804 3.506407 28 C 13.018559 11.903400 11.024834 5.057465 2.591649 29 C 12.171317 10.893766 10.114244 4.212881 3.509397 30 C 10.802090 9.572598 8.763562 2.828320 4.830575 31 C 14.422431 13.254440 12.406668 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590620 14.018038 34 H 4.273091 4.208271 3.682800 5.762720 13.110045 35 H 6.717333 5.604427 6.058031 7.738756 14.268333 36 H 6.273223 4.753296 4.178666 2.555611 9.722329 37 H 9.186769 8.875796 7.669467 3.341785 7.708452 38 H 11.140484 10.560487 9.434454 4.075710 5.628158 39 H 13.410434 12.627172 11.584120 5.820760 3.487140 40 H 12.669049 11.238287 10.564779 4.851116 3.491908 41 H 10.206128 8.824241 8.120637 2.463809 5.650243 42 H 4.203646 2.493001 2.050390 4.788153 11.993891 43 H 3.979198 3.228329 2.077160 4.580771 11.845927 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769197 2.560646 1.565626 0.000000 16 C 4.336268 3.964777 3.592622 2.567064 1.398178 17 C 4.834106 4.965837 4.735895 3.838490 2.399875 18 C 5.235233 5.726548 5.119212 4.367540 2.801926 19 C 5.061123 5.558021 4.437912 3.854396 2.415104 20 C 4.524976 4.648132 3.161146 2.586977 1.395406 21 C 5.669665 4.643137 2.498231 1.475729 2.421499 22 C 6.833608 5.524921 3.579626 2.567754 3.604820 23 C 8.826897 7.186665 5.644178 4.730534 5.829259 24 C 9.026533 7.612852 5.691737 4.790217 5.745884 25 C 10.389374 9.037845 7.010303 6.158537 7.019350 26 C 11.499005 10.007398 8.130666 7.293085 8.227594 27 C 12.764275 11.329787 9.365494 8.552040 9.422507 28 C 13.027498 11.768287 9.623060 8.834984 9.575101 29 C 12.065709 10.962964 8.703050 7.930819 8.565213 30 C 10.722710 9.592779 7.362326 6.557844 7.235482 31 C 14.400746 13.176115 10.995094 10.229279 10.928556 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369255 4.163680 34 H 4.479264 3.732660 3.827615 2.795287 2.180165 35 H 6.035850 6.692014 6.195917 5.450901 3.885735 36 H 5.947996 5.250823 2.899896 2.193614 2.666095 37 H 9.653506 7.905126 6.556427 5.676224 6.790748 38 H 11.473029 9.843379 8.175125 7.340163 8.366427 39 H 13.633149 12.115722 10.247177 9.440240 10.354453 40 H 12.455258 11.502721 9.154360 8.424730 8.937771 41 H 10.015814 9.048025 6.724765 5.945215 6.499979 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671887 4.971233 4.254829 2.987007 22 C 4.474720 5.641984 6.060797 5.459847 4.277187 23 C 6.408364 7.592679 8.189990 7.755534 6.643751 24 C 6.517563 7.594727 7.959691 7.358780 6.286144 25 C 7.820587 8.806840 9.050458 8.391014 7.397353 26 C 8.938056 9.958842 10.296408 9.707901 8.707707 27 C 10.162485 11.119397 11.365112 10.734036 9.790834 28 C 10.402675 11.258924 11.333004 10.608558 9.745578 29 C 9.466579 10.260257 10.219288 9.422576 8.599482 30 C 8.142524 8.994670 9.022575 8.242521 7.350124 31 C 11.761753 12.569327 12.581607 11.838764 11.028555 32 H 4.991599 5.228975 5.482446 5.380887 5.081686 33 H 4.291657 5.436354 6.344415 6.226955 5.233997 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855712 4.843335 3.890896 2.681398 37 H 7.263544 8.452238 9.128732 8.766445 7.671524 38 H 8.980447 10.069295 10.546044 10.045947 9.003868 39 H 11.042402 12.022500 12.328943 11.741170 10.787887 40 H 9.885429 10.581968 10.399946 9.539195 8.805973 41 H 7.480659 8.266143 8.179964 7.324981 6.469243 42 H 4.063394 5.019997 5.105653 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025743 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470040 5.545691 4.968257 3.756249 2.421082 30 C 5.104430 4.161588 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863204 10.017688 11.360723 33 H 4.654355 5.288861 6.638594 7.237687 8.683235 34 H 3.870426 4.582640 6.218842 6.559050 7.926904 35 H 6.000511 7.045095 9.117848 8.853712 9.880127 36 H 1.085194 2.090698 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941249 38 H 6.210315 4.846664 2.714176 2.746280 2.166531 39 H 8.159177 6.876607 5.058826 4.653252 3.404733 40 H 6.950266 6.187129 5.913883 4.624603 3.405423 41 H 4.471481 3.770236 4.065596 2.666618 2.148207 42 H 2.699242 3.903703 6.116554 5.923467 7.116792 43 H 2.778300 3.507889 5.245296 5.415558 6.729257 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715933 2.449944 1.429735 2.452040 3.716600 32 H 12.502046 13.750762 13.965155 12.959519 11.631004 33 H 9.539226 10.890030 11.444712 10.749476 9.379870 34 H 8.928893 10.209129 10.590509 9.768201 8.424146 35 H 11.120473 12.141328 12.055465 10.926484 9.786671 36 H 6.254571 7.324994 7.311833 6.218239 4.919961 37 H 2.887105 4.220480 5.268556 5.306240 4.316677 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322997 9.471828 9.578285 8.555816 7.269465 43 H 7.741912 8.990984 9.345487 8.531632 7.206631 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863401 4.163150 0.000000 34 H 11.976613 5.207885 3.833235 0.000000 35 H 13.259131 6.136642 7.331232 4.263732 0.000000 36 H 8.628511 6.780578 5.431961 4.510083 5.818980 37 H 6.600412 10.705364 7.251569 6.964304 10.039979 38 H 4.577451 12.506201 9.271485 8.840959 11.399309 39 H 2.671262 14.638918 11.610170 11.020546 13.105567 40 H 2.674189 13.298596 11.376391 10.287844 11.048673 41 H 4.595639 10.878345 8.946768 7.876836 8.932127 42 H 10.900769 4.582655 3.831870 4.532571 6.144571 43 H 10.719468 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611536 2.214942 0.000000 39 H 8.327160 4.663532 2.452276 0.000000 40 H 6.540511 6.331598 4.959713 4.304059 0.000000 41 H 4.107978 4.799472 4.300900 4.958593 2.480097 42 H 2.674047 7.092488 8.497858 10.406821 8.890729 43 H 3.320305 6.076497 7.705929 9.815257 9.060308 41 42 43 41 H 0.000000 42 H 6.525483 0.000000 43 H 6.688704 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940504666 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3119 464. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000854 0.000000111 0.000000222 2 9 -0.000001191 -0.000001352 0.000000584 3 9 -0.000001274 -0.000000025 -0.000000498 4 8 0.000000061 -0.000000040 0.000000049 5 1 0.000000119 -0.000000319 0.000000290 6 7 -0.000000770 0.000000278 -0.000000511 7 7 -0.000001169 0.000000321 -0.000000677 8 7 -0.000000674 0.000000372 -0.000000557 9 7 0.000000393 0.000000128 0.000000015 10 7 0.000001591 0.000000332 0.000000356 11 6 -0.000001209 0.000000284 -0.000000666 12 6 -0.000000439 0.000000369 -0.000000432 13 6 -0.000000458 0.000000442 -0.000000512 14 6 -0.000000326 0.000000028 -0.000000112 15 6 -0.000000777 -0.000000291 -0.000000025 16 6 -0.000000776 -0.000000709 0.000000246 17 6 -0.000001216 -0.000001052 0.000000323 18 6 -0.000001607 -0.000000997 0.000000184 19 6 -0.000001573 -0.000000718 -0.000000031 20 6 -0.000001200 -0.000000315 -0.000000185 21 6 -0.000000183 0.000000076 -0.000000101 22 6 0.000000306 0.000000112 0.000000009 23 6 0.000001175 0.000000137 0.000000332 24 6 0.000000861 0.000000164 0.000000218 25 6 0.000001027 0.000000203 0.000000241 26 6 0.000001532 0.000000254 0.000000399 27 6 0.000001677 0.000000329 0.000000424 28 6 0.000001318 0.000000276 0.000000302 29 6 0.000000806 0.000000183 0.000000178 30 6 0.000000664 0.000000188 0.000000137 31 6 0.000001491 0.000000271 0.000000249 32 1 -0.000001565 0.000000219 -0.000000759 33 1 -0.000000039 0.000000404 -0.000000327 34 1 -0.000000467 -0.000000706 0.000000363 35 1 -0.000001915 -0.000001313 0.000000289 36 1 -0.000000461 0.000000078 -0.000000250 37 1 0.000001570 0.000000153 0.000000473 38 1 0.000001824 0.000000267 0.000000468 39 1 0.000002078 0.000000337 0.000000514 40 1 0.000000537 0.000000177 0.000000050 41 1 0.000000280 0.000000129 0.000000001 42 1 -0.000000746 0.000000523 -0.000000688 43 1 -0.000000129 0.000000693 -0.000000584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000012 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= 4.55D-13 DEPred=-2.37D-12 R=-1.92D-01 Trust test=-1.92D-01 RLast= 2.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-9.03922899D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 -0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95860 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 -0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 -0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 -0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 -0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 -0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 -0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 -0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00000 -0.00000 3.13408 D5 -2.86982 0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 -0.00000 0.00000 0.00000 0.00000 0.00259 D9 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D10 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D11 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10613 0.00000 0.00000 -0.00000 -0.00000 -3.10613 D14 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D15 -3.13328 -0.00000 0.00000 -0.00000 -0.00000 -3.13328 D16 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D17 -3.13540 -0.00000 0.00000 -0.00000 -0.00000 -3.13540 D18 3.10391 -0.00000 0.00000 0.00000 0.00000 3.10391 D19 -0.03817 0.00000 0.00000 0.00000 0.00000 -0.03817 D20 1.78261 0.00000 0.00000 -0.00000 -0.00000 1.78261 D21 -0.33255 0.00000 0.00000 -0.00000 -0.00000 -0.33255 D22 -2.41130 0.00000 0.00000 -0.00000 -0.00000 -2.41130 D23 -1.31030 -0.00000 0.00000 -0.00000 -0.00000 -1.31030 D24 2.85773 0.00000 0.00000 -0.00000 -0.00000 2.85773 D25 0.77898 0.00000 0.00000 -0.00000 -0.00000 0.77898 D26 0.00948 0.00000 0.00000 0.00000 0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 0.00000 0.00000 0.00000 0.00000 1.14578 D31 -0.96697 0.00000 0.00000 0.00000 0.00000 -0.96697 D32 -3.01076 0.00000 0.00000 0.00000 0.00000 -3.01076 D33 -3.04746 0.00000 0.00000 0.00000 0.00000 -3.04746 D34 1.12297 0.00000 0.00000 0.00000 0.00000 1.12297 D35 -0.92082 0.00000 0.00000 0.00000 0.00000 -0.92082 D36 -0.95883 0.00000 0.00000 0.00000 0.00000 -0.95883 D37 -3.07158 0.00000 0.00000 0.00000 0.00000 -3.07158 D38 1.16781 0.00000 0.00000 0.00000 0.00000 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04701 D40 -3.12787 0.00000 0.00000 0.00000 0.00000 -3.12787 D41 1.99656 0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08430 0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 -0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 0.00000 0.00000 -0.00000 -0.00000 1.02253 D45 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0.00000 -0.00000 -0.00000 -3.10828 D64 0.09826 0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 -0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 -0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 0.00000 0.00000 -0.00000 -0.00000 -3.11445 D73 -3.06971 0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01430 0.00000 0.00000 -0.00000 -0.00000 0.01430 D75 0.00586 -0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 0.00000 0.00000 0.00000 0.00000 -3.12784 D78 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D79 -3.08220 0.00000 0.00000 0.00001 0.00001 -3.08219 D80 0.05956 0.00000 0.00000 0.00001 0.00001 0.05957 D81 0.07056 0.00000 0.00000 0.00001 0.00001 0.07057 D82 -3.07086 0.00000 0.00000 0.00001 0.00001 -3.07085 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00000 0.00000 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00256 D86 -3.13375 0.00000 0.00000 0.00000 0.00000 -3.13375 D87 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.169954D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196443 5.350187 7.723160 2 9 0 -0.349436 7.412041 1.489270 3 9 0 2.971406 10.154754 4.811135 4 8 0 2.745312 5.923761 5.047993 5 1 0 1.798623 5.737168 4.995728 6 7 0 5.143334 6.097609 1.608029 7 7 0 4.904025 8.155717 2.515012 8 7 0 4.750549 7.200105 3.456647 9 7 0 1.891740 7.720058 8.748353 10 7 0 -0.117103 9.163170 15.934886 11 6 0 5.137808 7.444170 1.428357 12 6 0 4.891390 5.983093 2.897809 13 6 0 4.430257 7.545451 4.817262 14 6 0 2.935063 7.315246 5.140264 15 6 0 2.024677 8.095439 4.133446 16 6 0 1.202128 7.392419 3.247964 17 6 0 0.435217 8.101050 2.335396 18 6 0 0.406699 9.497953 2.326269 19 6 0 1.253125 10.175419 3.178922 20 6 0 2.059724 9.487342 4.041068 21 6 0 2.584428 7.837525 6.475201 22 6 0 2.216604 7.116234 7.597411 23 6 0 1.753633 5.498228 9.345097 24 6 0 1.639254 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062238 6.429263 12.132877 27 6 0 0.706624 6.900058 13.386418 28 6 0 0.548777 8.276651 13.592381 29 6 0 0.751084 9.173226 12.534589 30 6 0 1.105990 8.692032 11.285528 31 6 0 0.181529 8.766092 14.884556 32 1 0 5.317189 7.915504 0.471505 33 1 0 4.802886 5.067299 3.464003 34 1 0 1.185817 6.309773 3.205635 35 1 0 -0.324356 9.998860 1.692551 36 1 0 2.602154 8.914917 6.603878 37 1 0 1.589013 4.616060 9.948804 38 1 0 1.185087 5.360342 11.995474 39 1 0 0.551904 6.208745 14.207476 40 1 0 0.628585 10.238488 12.697440 41 1 0 1.264188 9.377134 10.460263 42 1 0 4.686270 8.593307 4.959629 43 1 0 5.020469 6.926669 5.497962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042310 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829175 5.649103 5.606924 4.196914 4.774255 7 N 6.505905 5.404078 3.606016 4.007201 4.652617 8 N 5.305543 5.470406 3.705394 2.860492 3.636320 9 N 2.600030 7.603423 4.753431 4.200944 4.245317 10 N 9.344720 14.553222 11.587060 11.713737 11.622077 11 C 7.256785 5.487676 4.846004 4.597547 5.175919 12 C 5.563031 5.611785 4.974929 3.038496 3.745256 13 C 4.272394 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522384 3.618717 2.365658 2.464121 2.521125 16 C 5.018640 2.345366 3.633778 2.788992 2.479988 17 C 6.300568 1.344003 4.096247 4.175561 3.811060 18 C 7.038010 2.371358 3.630932 5.064755 4.817361 19 C 6.694984 3.613777 2.370029 4.878180 4.826637 20 C 5.540085 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800699 2.878961 2.392759 2.686601 22 C 1.770634 6.631851 4.191141 2.863748 2.974102 23 C 1.687803 8.354616 6.612338 4.430531 4.356160 24 C 2.559170 8.494012 6.076748 4.895023 4.861295 25 C 3.990339 9.714177 7.079217 6.353917 6.296956 26 C 4.679363 10.781700 8.433986 7.299579 7.208340 27 C 6.057570 11.954895 9.447632 8.639371 8.540987 28 C 6.762156 12.167154 9.300897 9.130576 9.050609 29 C 6.313046 11.238861 8.095984 8.401493 8.350943 30 C 5.004747 9.986157 6.894715 7.018372 6.983735 31 C 8.186201 13.474015 10.544459 10.555084 10.467966 32 H 8.300987 5.779269 5.417502 5.614786 6.131397 33 H 5.001398 5.995316 5.572368 2.734257 3.438096 34 H 4.727600 2.553019 4.533193 2.444446 1.976826 35 H 8.020776 2.594916 4.540035 6.106414 5.794829 36 H 3.758284 6.093418 2.210762 3.374654 3.651013 37 H 2.421034 9.118049 7.680090 5.202409 5.082694 38 H 4.390400 10.814090 8.819980 7.142775 7.036680 39 H 6.744478 12.806760 10.474550 9.422758 9.307685 40 H 7.148226 11.600362 8.227370 9.033905 8.997068 41 H 4.957533 9.324381 5.952473 6.588792 6.587573 42 H 4.934995 6.228733 2.323989 3.301758 4.061691 43 H 3.925802 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936729 6.036994 0.000000 10 N 15.566910 14.363833 13.537138 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800281 14.323521 13 C 3.592200 2.428422 1.439835 4.682738 12.120110 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482753 3.303575 2.947890 4.632057 12.041647 16 C 4.460832 3.850180 3.559751 5.553125 12.877652 17 C 5.168096 4.472751 4.548736 6.587308 13.652079 18 C 5.874855 4.697144 5.042509 6.827110 13.622808 19 C 5.850639 4.224814 4.600174 6.120065 12.869219 20 C 5.188316 3.491722 3.579601 5.030909 12.095725 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743593 5.842391 4.855290 1.339705 8.896608 23 C 8.468267 7.977298 6.822884 2.304714 7.768962 24 C 8.874417 8.025368 7.009407 1.339942 6.856458 25 C 10.296608 9.332822 8.372383 2.436479 5.385724 26 C 11.293262 10.499681 9.459113 3.716077 4.829116 27 C 12.611850 11.721020 10.725843 4.856804 3.506407 28 C 13.018559 11.903399 11.024833 5.057465 2.591648 29 C 12.171319 10.893767 10.114246 4.212882 3.509397 30 C 10.802091 9.572600 8.763564 2.828320 4.830575 31 C 14.422430 13.254439 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590619 14.018037 34 H 4.273091 4.208271 3.682800 5.762722 13.110046 35 H 6.717332 5.604426 6.058030 7.738758 14.268337 36 H 6.273224 4.753296 4.178666 2.555611 9.722330 37 H 9.186768 8.875795 7.669466 3.341785 7.708451 38 H 11.140480 10.560482 9.434449 4.075709 5.628158 39 H 13.410430 12.627168 11.584116 5.820760 3.487140 40 H 12.669052 11.238290 10.564782 4.851117 3.491907 41 H 10.206131 8.824244 8.120641 2.463809 5.650243 42 H 4.203646 2.493001 2.050390 4.788152 11.993891 43 H 3.979198 3.228329 2.077160 4.580770 11.845926 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769197 2.560646 1.565626 0.000000 16 C 4.336268 3.964777 3.592622 2.567064 1.398178 17 C 4.834105 4.965836 4.735894 3.838490 2.399875 18 C 5.235232 5.726548 5.119212 4.367540 2.801926 19 C 5.061122 5.558021 4.437912 3.854396 2.415104 20 C 4.524976 4.648132 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498230 1.475729 2.421499 22 C 6.833608 5.524920 3.579625 2.567754 3.604820 23 C 8.826896 7.186664 5.644177 4.730534 5.829261 24 C 9.026533 7.612851 5.691735 4.790217 5.745885 25 C 10.389373 9.037844 7.010302 6.158537 7.019351 26 C 11.499002 10.007395 8.130662 7.293085 8.227596 27 C 12.764273 11.329784 9.365491 8.552039 9.422510 28 C 13.027498 11.768286 9.623059 8.834984 9.575102 29 C 12.065710 10.962965 8.703052 7.930820 8.565213 30 C 10.722711 9.592781 7.362328 6.557845 7.235482 31 C 14.400746 13.176114 10.995094 10.229279 10.928557 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369255 4.163680 34 H 4.479264 3.732659 3.827615 2.795287 2.180165 35 H 6.035849 6.692013 6.195917 5.450901 3.885735 36 H 5.947996 5.250823 2.899896 2.193614 2.666095 37 H 9.653505 7.905125 6.556426 5.676224 6.790749 38 H 11.473025 9.843374 8.175118 7.340161 8.366430 39 H 13.633146 12.115718 10.247172 9.440240 10.354456 40 H 12.455261 11.502724 9.154364 8.424731 8.937770 41 H 10.015818 9.048029 6.724769 5.945216 6.499977 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671888 4.971233 4.254829 2.987007 22 C 4.474721 5.641985 6.060798 5.459848 4.277188 23 C 6.408365 7.592681 8.189993 7.755536 6.643752 24 C 6.517565 7.594729 7.959693 7.358782 6.286145 25 C 7.820589 8.806843 9.050461 8.391016 7.397354 26 C 8.938060 9.958848 10.296415 9.707906 8.707709 27 C 10.162489 11.119403 11.365118 10.734040 9.790836 28 C 10.402677 11.258927 11.333007 10.608560 9.745579 29 C 9.466579 10.260256 10.219288 9.422576 8.599483 30 C 8.142523 8.994668 9.022574 8.242521 7.350124 31 C 11.761755 12.569330 12.581610 11.838767 11.028556 32 H 4.991599 5.228974 5.482445 5.380886 5.081686 33 H 4.291656 5.436353 6.344414 6.226955 5.233997 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855712 4.843335 3.890896 2.681398 37 H 7.263546 8.452241 9.128734 8.766447 7.671525 38 H 8.980454 10.069304 10.546053 10.045953 9.003870 39 H 11.042408 12.022508 12.328952 11.741176 10.787890 40 H 9.885426 10.581965 10.399943 9.539193 8.805972 41 H 7.480655 8.266138 8.179960 7.324978 6.469241 42 H 4.063394 5.019997 5.105653 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488643 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730217 3.019367 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470041 5.545691 4.968257 3.756249 2.421082 30 C 5.104431 4.161588 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863203 10.017688 11.360722 33 H 4.654355 5.288861 6.638593 7.237686 8.683234 34 H 3.870426 4.582641 6.218844 6.559052 7.926906 35 H 6.000512 7.045096 9.117851 8.853715 9.880130 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210314 4.846663 2.714177 2.746280 2.166531 39 H 8.159176 6.876607 5.058826 4.653252 3.404733 40 H 6.950267 6.187129 5.913882 4.624603 3.405423 41 H 4.471482 3.770237 4.065595 2.666618 2.148207 42 H 2.699242 3.903702 6.116552 5.923465 7.116791 43 H 2.778300 3.507888 5.245294 5.415556 6.729255 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502044 13.750760 13.965155 12.959520 11.631005 33 H 9.539223 10.890027 11.444712 10.749478 9.379872 34 H 8.928897 10.209133 10.590511 9.768200 8.424144 35 H 11.120481 12.141336 12.055469 10.926483 9.786670 36 H 6.254570 7.324994 7.311834 6.218240 4.919963 37 H 2.887105 4.220479 5.268555 5.306239 4.316676 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322992 9.471824 9.578285 8.555818 7.269468 43 H 7.741906 8.990979 9.345485 8.531634 7.206634 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863400 4.163150 0.000000 34 H 11.976615 5.207885 3.833235 0.000000 35 H 13.259135 6.136640 7.331231 4.263732 0.000000 36 H 8.628511 6.780578 5.431961 4.510083 5.818981 37 H 6.600411 10.705363 7.251568 6.964306 10.039982 38 H 4.577451 12.506197 9.271480 8.840967 11.399320 39 H 2.671262 14.638915 11.610166 11.020552 13.105577 40 H 2.674189 13.298599 11.376394 10.287841 11.048670 41 H 4.595639 10.878348 8.946771 7.876831 8.932121 42 H 10.900768 4.582655 3.831870 4.532571 6.144571 43 H 10.719467 5.131384 2.764343 4.509976 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611534 2.214943 0.000000 39 H 8.327160 4.663532 2.452276 0.000000 40 H 6.540513 6.331597 4.959713 4.304058 0.000000 41 H 4.107980 4.799471 4.300900 4.958593 2.480097 42 H 2.674047 7.092487 8.497851 10.406815 8.890734 43 H 3.320305 6.076496 7.705920 9.815249 9.060313 41 42 43 41 H 0.000000 42 H 6.525489 0.000000 43 H 6.688711 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940333338 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2930 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1855. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2586 1766. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000839 0.000000106 0.000000248 2 9 -0.000001187 -0.000001349 0.000000592 3 9 -0.000001219 0.000000025 -0.000000450 4 8 0.000000058 -0.000000027 0.000000059 5 1 0.000000119 -0.000000324 0.000000289 6 7 -0.000000763 0.000000294 -0.000000524 7 7 -0.000001179 0.000000316 -0.000000689 8 7 -0.000000661 0.000000388 -0.000000555 9 7 0.000000376 0.000000127 0.000000041 10 7 0.000001589 0.000000332 0.000000355 11 6 -0.000001205 0.000000271 -0.000000658 12 6 -0.000000451 0.000000364 -0.000000436 13 6 -0.000000466 0.000000437 -0.000000505 14 6 -0.000000336 0.000000043 -0.000000149 15 6 -0.000000798 -0.000000392 -0.000000040 16 6 -0.000000762 -0.000000666 0.000000252 17 6 -0.000001171 -0.000001008 0.000000357 18 6 -0.000001628 -0.000001068 0.000000181 19 6 -0.000001639 -0.000000618 -0.000000104 20 6 -0.000001215 -0.000000409 -0.000000185 21 6 -0.000000166 0.000000072 -0.000000130 22 6 0.000000303 0.000000082 0.000000047 23 6 0.000001185 0.000000136 0.000000310 24 6 0.000000864 0.000000169 0.000000198 25 6 0.000001029 0.000000199 0.000000235 26 6 0.000001528 0.000000242 0.000000402 27 6 0.000001670 0.000000340 0.000000420 28 6 0.000001311 0.000000273 0.000000326 29 6 0.000000810 0.000000179 0.000000192 30 6 0.000000674 0.000000193 0.000000123 31 6 0.000001499 0.000000268 0.000000235 32 1 -0.000001566 0.000000217 -0.000000755 33 1 -0.000000039 0.000000397 -0.000000321 34 1 -0.000000468 -0.000000694 0.000000366 35 1 -0.000001899 -0.000001315 0.000000304 36 1 -0.000000463 0.000000092 -0.000000246 37 1 0.000001575 0.000000168 0.000000462 38 1 0.000001813 0.000000274 0.000000465 39 1 0.000002070 0.000000334 0.000000505 40 1 0.000000547 0.000000182 0.000000048 41 1 0.000000290 0.000000127 0.000000005 42 1 -0.000000740 0.000000529 -0.000000689 43 1 -0.000000125 0.000000691 -0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002070 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000013 Search for a local minimum. Step number 137 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 Trust test= 0.00D+00 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-3.16791797D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 -0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 -0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 -0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 -0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 -0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 -0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94746 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 -0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 0.00000 0.00000 -0.00000 -0.00000 0.00259 D9 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D10 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D11 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10613 -0.00000 0.00000 0.00000 0.00000 -3.10613 D14 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D15 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13328 D16 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D17 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D18 3.10391 0.00000 0.00000 -0.00000 -0.00000 3.10391 D19 -0.03817 -0.00000 0.00000 -0.00000 -0.00000 -0.03817 D20 1.78261 -0.00000 0.00000 0.00000 0.00000 1.78261 D21 -0.33255 -0.00000 0.00000 0.00000 0.00000 -0.33255 D22 -2.41130 0.00000 0.00000 0.00000 0.00000 -2.41130 D23 -1.31030 -0.00000 0.00000 0.00000 0.00000 -1.31030 D24 2.85773 -0.00000 0.00000 0.00000 0.00000 2.85773 D25 0.77898 0.00000 0.00000 0.00000 0.00000 0.77898 D26 0.00948 -0.00000 0.00000 -0.00000 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0.09483 -0.00000 0.00000 -0.00000 -0.00000 0.09482 D46 -3.03372 -0.00000 0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96088 -0.00000 0.00000 -0.00000 -0.00000 -1.96088 D48 1.19377 -0.00000 0.00000 -0.00000 -0.00000 1.19377 D49 2.22411 -0.00000 0.00000 -0.00000 -0.00000 2.22410 D50 -0.90444 -0.00000 0.00000 -0.00000 -0.00000 -0.90444 D51 -3.10619 -0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 -0.00000 0.00000 -0.00000 -0.00000 -0.03186 D53 -0.02331 -0.00000 0.00000 0.00000 0.00000 -0.02331 D54 3.05102 0.00000 0.00000 0.00000 0.00000 3.05102 D55 0.06023 0.00000 0.00000 0.00000 0.00000 0.06023 D56 -3.12382 0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 -0.00000 0.00000 -0.00000 -0.00000 -3.02156 D58 0.07757 0.00000 0.00000 0.00000 0.00000 0.07757 D59 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 -0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 -0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 -0.00000 -0.00000 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 -3.08219 -0.00000 0.00000 -0.00003 -0.00003 -3.08223 D80 0.05957 -0.00000 0.00000 -0.00003 -0.00003 0.05954 D81 0.07057 -0.00000 0.00000 -0.00004 -0.00004 0.07053 D82 -3.07085 -0.00000 0.00000 -0.00004 -0.00004 -3.07088 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D85 0.00256 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00000 -0.00000 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D88 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 0.00000 0.00000 0.00000 0.00000 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 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=-3.066165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196454 5.350187 7.723162 2 9 0 -0.349440 7.412023 1.489277 3 9 0 2.971396 10.154755 4.811133 4 8 0 2.745323 5.923761 5.047995 5 1 0 1.798635 5.737164 4.995730 6 7 0 5.143337 6.097618 1.608026 7 7 0 4.904022 8.155725 2.515009 8 7 0 4.750551 7.200114 3.456644 9 7 0 1.891743 7.720057 8.748353 10 7 0 -0.117106 9.163173 15.934883 11 6 0 5.137805 7.444180 1.428354 12 6 0 4.891395 5.983102 2.897806 13 6 0 4.430260 7.545459 4.817259 14 6 0 2.935067 7.315247 5.140264 15 6 0 2.024676 8.095434 4.133447 16 6 0 1.202128 7.392410 3.247968 17 6 0 0.435211 8.101037 2.335402 18 6 0 0.406687 9.497939 2.326273 19 6 0 1.253111 10.175410 3.178924 20 6 0 2.059716 9.487337 4.041068 21 6 0 2.584431 7.837525 6.475201 22 6 0 2.216609 7.116234 7.597412 23 6 0 1.753642 5.498227 9.345098 24 6 0 1.639257 6.840775 9.727413 25 6 0 1.264653 7.316666 11.067936 26 6 0 1.062199 6.429261 12.132868 27 6 0 0.706584 6.900056 13.386407 28 6 0 0.548776 8.276652 13.592379 29 6 0 0.751121 9.173229 12.534597 30 6 0 1.106028 8.692035 11.285537 31 6 0 0.181526 8.766094 14.884554 32 1 0 5.317183 7.915513 0.471502 33 1 0 4.802896 5.067308 3.464001 34 1 0 1.185821 6.309764 3.205640 35 1 0 -0.324372 9.998843 1.692556 36 1 0 2.602154 8.914918 6.603878 37 1 0 1.589027 4.616059 9.948806 38 1 0 1.185015 5.360337 11.995457 39 1 0 0.551833 6.208742 14.207458 40 1 0 0.628652 10.238494 12.697454 41 1 0 1.264256 9.377138 10.460278 42 1 0 4.686268 8.593317 4.959625 43 1 0 5.020476 6.926681 5.497959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042305 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783324 4.440112 4.574337 0.966317 0.000000 6 N 6.829177 5.649103 5.606923 4.196914 4.774254 7 N 6.505907 5.404080 3.606015 4.007202 4.652617 8 N 5.305545 5.470407 3.705393 2.860492 3.636319 9 N 2.600030 7.603419 4.753431 4.200944 4.245317 10 N 9.344720 14.553214 11.587057 11.713736 11.622077 11 C 7.256787 5.487678 4.846003 4.597548 5.175919 12 C 5.563033 5.611784 4.974928 3.038496 3.745255 13 C 4.272397 5.825702 2.989439 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522382 3.618717 2.365658 2.464121 2.521124 16 C 5.018637 2.345366 3.633778 2.788992 2.479986 17 C 6.300565 1.344003 4.096247 4.175561 3.811059 18 C 7.038006 2.371358 3.630932 5.064755 4.817360 19 C 6.694982 3.613777 2.370029 4.878181 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800698 2.878961 2.392759 2.686602 22 C 1.770633 6.631848 4.191141 2.863748 2.974102 23 C 1.687803 8.354609 6.612338 4.430531 4.356159 24 C 2.559170 8.494005 6.076748 4.895023 4.861295 25 C 3.990340 9.714170 7.079216 6.353917 6.296956 26 C 4.679364 10.781677 8.433987 7.299579 7.208333 27 C 6.057571 11.954874 9.447633 8.639371 8.540981 28 C 6.762157 12.167147 9.300895 9.130576 9.050609 29 C 6.313046 11.238868 8.095981 8.401493 8.350949 30 C 5.004747 9.986166 6.894711 7.018372 6.983741 31 C 8.186202 13.474007 10.544456 10.555084 10.467966 32 H 8.300989 5.779272 5.417501 5.614787 6.131397 33 H 5.001400 5.995314 5.572367 2.734256 3.438093 34 H 4.727597 2.553018 4.533193 2.444446 1.976824 35 H 8.020771 2.594916 4.540035 6.106414 5.794828 36 H 3.758283 6.093418 2.210763 3.374654 3.651014 37 H 2.421034 9.118042 7.680090 5.202408 5.082693 38 H 4.390401 10.814055 8.819983 7.142775 7.036669 39 H 6.744479 12.806729 10.474551 9.422758 9.307676 40 H 7.148226 11.600381 8.227364 9.033905 8.997077 41 H 4.957534 9.324406 5.952466 6.588792 6.587584 42 H 4.934997 6.228734 2.323989 3.301758 4.061691 43 H 3.925807 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936730 6.036995 0.000000 10 N 15.566911 14.363833 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524446 12 C 1.319137 2.206125 1.346571 6.800281 14.323523 13 C 3.592200 2.428422 1.439835 4.682740 12.120111 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482753 3.303576 2.947890 4.632055 12.041644 16 C 4.460832 3.850181 3.559751 5.553122 12.877647 17 C 5.168096 4.472753 4.548737 6.587305 13.652073 18 C 5.874855 4.697146 5.042509 6.827106 13.622801 19 C 5.850638 4.224814 4.600174 6.120062 12.869212 20 C 5.188315 3.491722 3.579600 5.030907 12.095721 21 C 5.767553 4.600530 3.769623 2.379251 9.926793 22 C 6.743593 5.842392 4.855291 1.339705 8.896607 23 C 8.468270 7.977300 6.822886 2.304714 7.768963 24 C 8.874419 8.025370 7.009409 1.339942 6.856458 25 C 10.296609 9.332823 8.372385 2.436479 5.385724 26 C 11.293271 10.499690 9.459123 3.716078 4.829116 27 C 12.611857 11.721028 10.725852 4.856804 3.506407 28 C 13.018560 11.903400 11.024835 5.057464 2.591648 29 C 12.171314 10.893761 10.114240 4.212881 3.509397 30 C 10.802086 9.572593 8.763557 2.828319 4.830575 31 C 14.422431 13.254439 12.406668 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437893 33 H 2.149903 3.232512 2.133460 6.590620 14.018039 34 H 4.273091 4.208273 3.682801 5.762719 13.110042 35 H 6.717332 5.604428 6.058031 7.738754 14.268328 36 H 6.273223 4.753296 4.178665 2.555611 9.722328 37 H 9.186770 8.875797 7.669468 3.341785 7.708454 38 H 11.140495 10.560497 9.434466 4.075712 5.628157 39 H 13.410441 12.627179 11.584129 5.820761 3.487140 40 H 12.669043 11.238278 10.564771 4.851115 3.491907 41 H 10.206120 8.824231 8.120627 2.463807 5.650242 42 H 4.203646 2.493000 2.050390 4.788154 11.993891 43 H 3.979198 3.228329 2.077160 4.580773 11.845929 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260436 1.546910 0.000000 15 C 4.175313 3.769196 2.560646 1.565626 0.000000 16 C 4.336269 3.964776 3.592622 2.567064 1.398178 17 C 4.834107 4.965835 4.735895 3.838490 2.399874 18 C 5.235233 5.726547 5.119212 4.367540 2.801926 19 C 5.061123 5.558020 4.437912 3.854396 2.415104 20 C 4.524976 4.648131 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498231 1.475729 2.421499 22 C 6.833608 5.524921 3.579627 2.567754 3.604819 23 C 8.826898 7.186666 5.644180 4.730534 5.829258 24 C 9.026534 7.612853 5.691738 4.790217 5.745883 25 C 10.389375 9.037846 7.010305 6.158537 7.019348 26 C 11.499010 10.007405 8.130674 7.293086 8.227589 27 C 12.764280 11.329792 9.365501 8.552040 9.422503 28 C 13.027499 11.768288 9.623060 8.834984 9.575099 29 C 12.065705 10.962961 8.703045 7.930818 8.565214 30 C 10.722706 9.592775 7.362320 6.557843 7.235484 31 C 14.400746 13.176116 10.995095 10.229278 10.928554 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369254 4.163678 34 H 4.479266 3.732659 3.827615 2.795287 2.180166 35 H 6.035850 6.692012 6.195917 5.450901 3.885735 36 H 5.947995 5.250822 2.899896 2.193614 2.666095 37 H 9.653507 7.905127 6.556428 5.676223 6.790746 38 H 11.473039 9.843390 8.175139 7.340165 8.366420 39 H 13.633156 12.115731 10.247187 9.440242 10.354447 40 H 12.455251 11.502714 9.154350 8.424728 8.937774 41 H 10.015806 9.048016 6.724752 5.945213 6.499984 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671887 4.971233 4.254829 2.987007 22 C 4.474718 5.641982 6.060796 5.459847 4.277186 23 C 6.408361 7.592676 8.189987 7.755532 6.643750 24 C 6.517560 7.594724 7.959688 7.358778 6.286143 25 C 7.820585 8.806837 9.050455 8.391011 7.397352 26 C 8.938047 9.958830 10.296397 9.707893 8.707703 27 C 10.162476 11.119385 11.365100 10.734028 9.790830 28 C 10.402673 11.258920 11.333000 10.608555 9.745575 29 C 9.466583 10.260262 10.219293 9.422578 8.599483 30 C 8.142528 8.994676 9.022581 8.242524 7.350125 31 C 11.761750 12.569323 12.581602 11.838760 11.028552 32 H 4.991601 5.228976 5.482446 5.380887 5.081685 33 H 4.291655 5.436352 6.344413 6.226954 5.233995 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843335 3.890896 2.681399 37 H 7.263542 8.452236 9.128729 8.766444 7.671523 38 H 8.980433 10.069276 10.546026 10.045936 9.003862 39 H 11.042390 12.022483 12.328927 11.741159 10.787881 40 H 9.885437 10.581979 10.399956 9.539201 8.805975 41 H 7.480670 8.266158 8.179979 7.324991 6.469247 42 H 4.063395 5.019997 5.105653 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488644 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025744 4.730218 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415588 6.329919 5.216392 4.264839 2.794077 29 C 6.470039 5.545690 4.968258 3.756249 2.421082 30 C 5.104428 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620882 5.694553 4.223811 32 H 6.596849 7.812233 9.863205 10.017689 11.360723 33 H 4.654354 5.288862 6.638595 7.237688 8.683237 34 H 3.870426 4.582639 6.218839 6.559048 7.926902 35 H 6.000511 7.045093 9.117844 8.853709 9.880123 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210318 4.846665 2.714176 2.746280 2.166531 39 H 8.159178 6.876608 5.058826 4.653252 3.404733 40 H 6.950263 6.187128 5.913884 4.624603 3.405423 41 H 4.471478 3.770235 4.065597 2.666618 2.148207 42 H 2.699242 3.903704 6.116555 5.923468 7.116794 43 H 2.778300 3.507891 5.245299 5.415561 6.729260 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502051 13.750766 13.965155 12.959515 11.631000 33 H 9.539234 10.890036 11.444714 10.749473 9.379866 34 H 8.928883 10.209121 10.590507 9.768205 8.424151 35 H 11.120459 12.141314 12.055460 10.926489 9.786678 36 H 6.254572 7.324995 7.311832 6.218237 4.919959 37 H 2.887105 4.220481 5.268557 5.306242 4.316679 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323006 9.471836 9.578286 8.555809 7.269458 43 H 7.741924 8.990995 9.345489 8.531626 7.206624 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863402 4.163150 0.000000 34 H 11.976611 5.207887 3.833233 0.000000 35 H 13.259126 6.136642 7.331230 4.263732 0.000000 36 H 8.628510 6.780577 5.431960 4.510083 5.818981 37 H 6.600414 10.705365 7.251570 6.964302 10.039976 38 H 4.577450 12.506210 9.271498 8.840944 11.399287 39 H 2.671262 14.638925 11.610180 11.020533 13.105547 40 H 2.674189 13.298589 11.376385 10.287852 11.048686 41 H 4.595639 10.878337 8.946760 7.876847 8.932145 42 H 10.900769 4.582654 3.831870 4.532571 6.144571 43 H 10.719470 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611539 2.214940 0.000000 39 H 8.327162 4.663532 2.452276 0.000000 40 H 6.540507 6.331601 4.959713 4.304058 0.000000 41 H 4.107973 4.799475 4.300900 4.958592 2.480097 42 H 2.674047 7.092489 8.497874 10.406833 8.890717 43 H 3.320305 6.076500 7.705950 9.815272 9.060295 41 42 43 41 H 0.000000 42 H 6.525468 0.000000 43 H 6.688688 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169515 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941301133 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2910. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1913 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2910. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2503 1724. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000878 0.000000091 0.000000232 2 9 -0.000001181 -0.000001339 0.000000598 3 9 -0.000001249 -0.000000010 -0.000000494 4 8 0.000000082 -0.000000047 0.000000041 5 1 0.000000102 -0.000000318 0.000000289 6 7 -0.000000773 0.000000291 -0.000000501 7 7 -0.000001156 0.000000318 -0.000000690 8 7 -0.000000696 0.000000377 -0.000000528 9 7 0.000000393 0.000000126 0.000000048 10 7 0.000001596 0.000000330 0.000000347 11 6 -0.000001215 0.000000278 -0.000000676 12 6 -0.000000418 0.000000363 -0.000000455 13 6 -0.000000462 0.000000436 -0.000000520 14 6 -0.000000284 0.000000027 -0.000000140 15 6 -0.000000776 -0.000000303 -0.000000009 16 6 -0.000000801 -0.000000718 0.000000230 17 6 -0.000001217 -0.000001039 0.000000315 18 6 -0.000001581 -0.000000980 0.000000199 19 6 -0.000001597 -0.000000762 -0.000000065 20 6 -0.000001240 -0.000000289 -0.000000181 21 6 -0.000000188 0.000000081 -0.000000128 22 6 0.000000274 0.000000109 0.000000038 23 6 0.000001142 0.000000159 0.000000352 24 6 0.000000870 0.000000137 0.000000210 25 6 0.000001033 0.000000193 0.000000233 26 6 0.000001539 0.000000251 0.000000380 27 6 0.000001695 0.000000263 0.000000398 28 6 0.000001322 0.000000274 0.000000296 29 6 0.000000815 0.000000214 0.000000117 30 6 0.000000666 0.000000178 0.000000115 31 6 0.000001455 0.000000311 0.000000353 32 1 -0.000001565 0.000000217 -0.000000756 33 1 -0.000000041 0.000000397 -0.000000323 34 1 -0.000000464 -0.000000709 0.000000362 35 1 -0.000001908 -0.000001321 0.000000299 36 1 -0.000000457 0.000000099 -0.000000250 37 1 0.000001571 0.000000169 0.000000466 38 1 0.000001831 0.000000277 0.000000468 39 1 0.000002078 0.000000331 0.000000530 40 1 0.000000529 0.000000196 0.000000056 41 1 0.000000274 0.000000126 0.000000003 42 1 -0.000000743 0.000000530 -0.000000683 43 1 -0.000000132 0.000000685 -0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000013 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= -1.73D-11 DEPred=-3.07D-12 R= 5.64D+00 Trust test= 5.64D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.27311384D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 -0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 -0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 -0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 -0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 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0.00259 D9 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D10 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D11 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10613 0.00000 0.00000 0.00000 0.00000 -3.10613 D14 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D15 -3.13328 -0.00000 0.00000 -0.00000 -0.00000 -3.13328 D16 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D17 -3.13540 -0.00000 0.00000 -0.00000 -0.00000 -3.13540 D18 3.10391 -0.00000 0.00000 0.00000 0.00000 3.10391 D19 -0.03817 0.00000 0.00000 0.00000 0.00000 -0.03817 D20 1.78261 0.00000 0.00000 -0.00000 -0.00000 1.78261 D21 -0.33255 0.00000 0.00000 -0.00000 -0.00000 -0.33255 D22 -2.41130 -0.00000 0.00000 -0.00000 -0.00000 -2.41130 D23 -1.31030 0.00000 0.00000 -0.00000 -0.00000 -1.31030 D24 2.85773 -0.00000 0.00000 -0.00000 -0.00000 2.85773 D25 0.77898 -0.00000 0.00000 -0.00000 -0.00000 0.77898 D26 0.00948 0.00000 0.00000 0.00000 0.00000 0.00948 D27 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0.00000 0.00000 0.00000 0.09482 D46 -3.03372 0.00000 0.00000 0.00000 0.00000 -3.03372 D47 -1.96088 0.00000 0.00000 0.00000 0.00000 -1.96088 D48 1.19377 0.00000 0.00000 0.00000 0.00000 1.19377 D49 2.22410 0.00000 0.00000 0.00000 0.00000 2.22410 D50 -0.90444 0.00000 0.00000 0.00000 0.00000 -0.90444 D51 -3.10619 0.00000 0.00000 0.00000 0.00000 -3.10619 D52 -0.03186 0.00000 0.00000 0.00000 0.00000 -0.03186 D53 -0.02331 0.00000 0.00000 0.00000 0.00000 -0.02331 D54 3.05102 -0.00000 0.00000 -0.00000 -0.00000 3.05102 D55 0.06023 0.00000 0.00000 0.00000 0.00000 0.06023 D56 -3.12382 -0.00000 0.00000 -0.00000 -0.00000 -3.12382 D57 -3.02156 0.00000 0.00000 0.00000 0.00000 -3.02156 D58 0.07757 -0.00000 0.00000 -0.00000 -0.00000 0.07757 D59 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D60 -0.06255 0.00000 0.00000 0.00000 0.00000 -0.06255 D61 0.06313 0.00000 0.00000 0.00000 0.00000 0.06313 D62 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D63 -3.10828 -0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09826 D65 0.09524 -0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 -0.00000 0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 0.00000 0.00000 -0.00000 -0.00000 -3.11445 D73 -3.06971 0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01430 0.00000 0.00000 -0.00000 -0.00000 0.01430 D75 0.00585 0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 0.00000 0.00000 0.00000 0.00000 -3.12784 D78 0.00313 0.00000 0.00000 0.00000 0.00000 0.00314 D79 -3.08223 0.00000 0.00000 0.00004 0.00004 -3.08219 D80 0.05954 0.00000 0.00000 0.00004 0.00004 0.05958 D81 0.07053 0.00000 0.00000 0.00004 0.00004 0.07057 D82 -3.07088 0.00000 0.00000 0.00004 0.00004 -3.07084 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00000 0.00000 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00256 D86 -3.13376 0.00000 0.00000 0.00000 0.00000 -3.13375 D87 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.289834D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196443 5.350186 7.723160 2 9 0 -0.349438 7.412042 1.489273 3 9 0 2.971408 10.154754 4.811135 4 8 0 2.745314 5.923761 5.047993 5 1 0 1.798625 5.737168 4.995728 6 7 0 5.143334 6.097608 1.608028 7 7 0 4.904025 8.155716 2.515011 8 7 0 4.750550 7.200105 3.456646 9 7 0 1.891741 7.720058 8.748353 10 7 0 -0.117105 9.163170 15.934885 11 6 0 5.137807 7.444170 1.428356 12 6 0 4.891391 5.983092 2.897808 13 6 0 4.430259 7.545450 4.817261 14 6 0 2.935065 7.315246 5.140264 15 6 0 2.024678 8.095439 4.133447 16 6 0 1.202128 7.392419 3.247966 17 6 0 0.435216 8.101051 2.335399 18 6 0 0.406698 9.497954 2.326272 19 6 0 1.253125 10.175419 3.178924 20 6 0 2.059725 9.487342 4.041069 21 6 0 2.584430 7.837524 6.475201 22 6 0 2.216605 7.116234 7.597411 23 6 0 1.753632 5.498228 9.345097 24 6 0 1.639254 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062238 6.429263 12.132877 27 6 0 0.706625 6.900058 13.386418 28 6 0 0.548776 8.276651 13.592380 29 6 0 0.751082 9.173226 12.534588 30 6 0 1.105988 8.692032 11.285527 31 6 0 0.181528 8.766092 14.884556 32 1 0 5.317186 7.915504 0.471504 33 1 0 4.802888 5.067299 3.464002 34 1 0 1.185816 6.309773 3.205636 35 1 0 -0.324357 9.998861 1.692554 36 1 0 2.602157 8.914917 6.603879 37 1 0 1.589012 4.616060 9.948803 38 1 0 1.185089 5.360343 11.995474 39 1 0 0.551905 6.208745 14.207476 40 1 0 0.628582 10.238488 12.697438 41 1 0 1.264185 9.377134 10.460262 42 1 0 4.686272 8.593307 4.959628 43 1 0 5.020471 6.926668 5.497961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042308 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829176 5.649105 5.606923 4.196914 4.774255 7 N 6.505905 5.404079 3.606015 4.007200 4.652617 8 N 5.305544 5.470407 3.705393 2.860491 3.636319 9 N 2.600030 7.603420 4.753432 4.200944 4.245317 10 N 9.344720 14.553217 11.587060 11.713737 11.622077 11 C 7.256786 5.487677 4.846003 4.597547 5.175919 12 C 5.563032 5.611787 4.974928 3.038497 3.745257 13 C 4.272395 5.825702 2.989440 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521124 16 C 5.018639 2.345366 3.633778 2.788992 2.479987 17 C 6.300567 1.344003 4.096247 4.175561 3.811060 18 C 7.038008 2.371358 3.630932 5.064755 4.817361 19 C 6.694983 3.613777 2.370029 4.878180 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800698 2.878962 2.392759 2.686601 22 C 1.770634 6.631849 4.191141 2.863748 2.974102 23 C 1.687803 8.354613 6.612339 4.430532 4.356159 24 C 2.559170 8.494009 6.076748 4.895023 4.861295 25 C 3.990339 9.714174 7.079217 6.353917 6.296956 26 C 4.679363 10.781697 8.433986 7.299579 7.208340 27 C 6.057570 11.954892 9.447632 8.639371 8.540987 28 C 6.762156 12.167150 9.300897 9.130576 9.050609 29 C 6.313045 11.238856 8.095985 8.401493 8.350943 30 C 5.004747 9.986152 6.894715 7.018372 6.983734 31 C 8.186201 13.474011 10.544459 10.555085 10.467965 32 H 8.300988 5.779270 5.417501 5.614786 6.131397 33 H 5.001400 5.995319 5.572368 2.734258 3.438097 34 H 4.727599 2.553019 4.533193 2.444446 1.976826 35 H 8.020774 2.594916 4.540035 6.106414 5.794828 36 H 3.758284 6.093418 2.210763 3.374654 3.651013 37 H 2.421034 9.118046 7.680090 5.202409 5.082694 38 H 4.390400 10.814088 8.819980 7.142775 7.036680 39 H 6.744478 12.806757 10.474550 9.422759 9.307685 40 H 7.148226 11.600357 8.227371 9.033905 8.997068 41 H 4.957533 9.324377 5.952473 6.588792 6.587572 42 H 4.934996 6.228734 2.323989 3.301758 4.061691 43 H 3.925804 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036995 0.000000 10 N 15.566911 14.363834 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800281 14.323523 13 C 3.592200 2.428422 1.439835 4.682739 12.120111 14 C 4.340021 3.387498 2.478672 3.777659 11.369011 15 C 4.482754 3.303575 2.947891 4.632056 12.041646 16 C 4.460834 3.850180 3.559751 5.553123 12.877649 17 C 5.168097 4.472751 4.548737 6.587306 13.652076 18 C 5.874857 4.697145 5.042509 6.827107 13.622805 19 C 5.850639 4.224813 4.600175 6.120063 12.869216 20 C 5.188316 3.491722 3.579601 5.030908 12.095724 21 C 5.767553 4.600529 3.769623 2.379251 9.926794 22 C 6.743593 5.842391 4.855291 1.339705 8.896608 23 C 8.468268 7.977298 6.822885 2.304714 7.768962 24 C 8.874418 8.025368 7.009408 1.339942 6.856458 25 C 10.296608 9.332822 8.372384 2.436479 5.385724 26 C 11.293263 10.499682 9.459114 3.716077 4.829116 27 C 12.611851 11.721021 10.725844 4.856804 3.506407 28 C 13.018560 11.903400 11.024834 5.057465 2.591648 29 C 12.171319 10.893768 10.114247 4.212882 3.509397 30 C 10.802092 9.572600 8.763565 2.828320 4.830575 31 C 14.422431 13.254440 12.406668 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590620 14.018039 34 H 4.273092 4.208271 3.682801 5.762720 13.110044 35 H 6.717334 5.604427 6.058031 7.738755 14.268332 36 H 6.273223 4.753296 4.178666 2.555611 9.722330 37 H 9.186770 8.875796 7.669467 3.341785 7.708451 38 H 11.140481 10.560482 9.434449 4.075709 5.628158 39 H 13.410431 12.627168 11.584117 5.820760 3.487140 40 H 12.669053 11.238291 10.564783 4.851117 3.491907 41 H 10.206132 8.824245 8.120642 2.463810 5.650243 42 H 4.203646 2.493001 2.050390 4.788153 11.993891 43 H 3.979198 3.228329 2.077160 4.580771 11.845928 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769198 2.560646 1.565626 0.000000 16 C 4.336269 3.964779 3.592622 2.567064 1.398178 17 C 4.834106 4.965838 4.735895 3.838490 2.399875 18 C 5.235233 5.726549 5.119212 4.367540 2.801926 19 C 5.061122 5.558022 4.437912 3.854396 2.415104 20 C 4.524976 4.648133 3.161146 2.586977 1.395405 21 C 5.669665 4.643138 2.498231 1.475729 2.421499 22 C 6.833608 5.524921 3.579626 2.567754 3.604819 23 C 8.826897 7.186665 5.644178 4.730535 5.829260 24 C 9.026533 7.612852 5.691736 4.790217 5.745884 25 C 10.389374 9.037845 7.010303 6.158537 7.019350 26 C 11.499003 10.007396 8.130663 7.293085 8.227595 27 C 12.764273 11.329785 9.365491 8.552039 9.422509 28 C 13.027498 11.768288 9.623060 8.834984 9.575101 29 C 12.065711 10.962967 8.703053 7.930820 8.565211 30 C 10.722712 9.592782 7.362329 6.557845 7.235480 31 C 14.400746 13.176115 10.995095 10.229279 10.928555 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369256 4.163681 34 H 4.479265 3.732662 3.827615 2.795287 2.180166 35 H 6.035850 6.692015 6.195917 5.450901 3.885735 36 H 5.947995 5.250823 2.899896 2.193614 2.666095 37 H 9.653506 7.905127 6.556427 5.676224 6.790748 38 H 11.473025 9.843375 8.175119 7.340161 8.366429 39 H 13.633146 12.115719 10.247172 9.440240 10.354455 40 H 12.455261 11.502725 9.154365 8.424731 8.937768 41 H 10.015818 9.048030 6.724771 5.945216 6.499975 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769078 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671887 4.971233 4.254829 2.987007 22 C 4.474719 5.641984 6.060797 5.459847 4.277187 23 C 6.408364 7.592679 8.189991 7.755535 6.643751 24 C 6.517563 7.594727 7.959691 7.358780 6.286144 25 C 7.820587 8.806840 9.050458 8.391014 7.397353 26 C 8.938059 9.958846 10.296412 9.707904 8.707708 27 C 10.162487 11.119400 11.365115 10.734038 9.790835 28 C 10.402675 11.258924 11.333004 10.608558 9.745578 29 C 9.466576 10.260253 10.219284 9.422573 8.599481 30 C 8.142520 8.994665 9.022570 8.242518 7.350123 31 C 11.761753 12.569327 12.581606 11.838764 11.028555 32 H 4.991599 5.228974 5.482445 5.380886 5.081685 33 H 4.291658 5.436356 6.344416 6.226956 5.233998 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843335 3.890895 2.681398 37 H 7.263544 8.452238 9.128732 8.766445 7.671524 38 H 8.980452 10.069302 10.546051 10.045952 9.003870 39 H 11.042406 12.022506 12.328949 11.741174 10.787889 40 H 9.885423 10.581961 10.399939 9.539190 8.805971 41 H 7.480652 8.266134 8.179956 7.324975 6.469240 42 H 4.063395 5.019998 5.105654 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730216 3.019367 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470041 5.545691 4.968257 3.756249 2.421082 30 C 5.104431 4.161588 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620880 5.694553 4.223811 32 H 6.596849 7.812233 9.863204 10.017688 11.360722 33 H 4.654356 5.288862 6.638594 7.237687 8.683236 34 H 3.870426 4.582640 6.218842 6.559050 7.926904 35 H 6.000511 7.045094 9.117848 8.853712 9.880127 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210314 4.846663 2.714177 2.746279 2.166531 39 H 8.159176 6.876607 5.058825 4.653252 3.404733 40 H 6.950267 6.187129 5.913882 4.624603 3.405423 41 H 4.471482 3.770237 4.065595 2.666618 2.148207 42 H 2.699242 3.903703 6.116553 5.923466 7.116792 43 H 2.778300 3.507890 5.245296 5.415558 6.729257 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502044 13.750760 13.965155 12.959520 11.631005 33 H 9.539225 10.890028 11.444713 10.749479 9.379873 34 H 8.928896 10.209132 10.590509 9.768198 8.424142 35 H 11.120477 12.141332 12.055465 10.926478 9.786665 36 H 6.254570 7.324994 7.311834 6.218241 4.919963 37 H 2.887105 4.220479 5.268555 5.306239 4.316676 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322993 9.471825 9.578286 8.555819 7.269469 43 H 7.741907 8.990980 9.345487 8.531636 7.206636 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863401 4.163150 0.000000 34 H 11.976613 5.207886 3.833237 0.000000 35 H 13.259130 6.136641 7.331233 4.263732 0.000000 36 H 8.628511 6.780577 5.431962 4.510082 5.818980 37 H 6.600411 10.705364 7.251570 6.964304 10.039979 38 H 4.577451 12.506197 9.271481 8.840965 11.399317 39 H 2.671262 14.638916 11.610167 11.020550 13.105574 40 H 2.674189 13.298599 11.376396 10.287838 11.048664 41 H 4.595639 10.878348 8.946773 7.876829 8.932116 42 H 10.900769 4.582655 3.831870 4.532571 6.144572 43 H 10.719469 5.131384 2.764342 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611534 2.214943 0.000000 39 H 8.327160 4.663532 2.452276 0.000000 40 H 6.540513 6.331597 4.959713 4.304058 0.000000 41 H 4.107980 4.799471 4.300900 4.958593 2.480097 42 H 2.674047 7.092488 8.497851 10.406816 8.890736 43 H 3.320305 6.076498 7.705920 9.815250 9.060315 41 42 43 41 H 0.000000 42 H 6.525491 0.000000 43 H 6.688713 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940455884 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000032 0.000019 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2444 2235. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000822 0.000000106 0.000000239 2 9 -0.000001185 -0.000001351 0.000000593 3 9 -0.000001232 0.000000014 -0.000000450 4 8 0.000000060 -0.000000027 0.000000062 5 1 0.000000116 -0.000000324 0.000000290 6 7 -0.000000765 0.000000297 -0.000000521 7 7 -0.000001184 0.000000333 -0.000000691 8 7 -0.000000651 0.000000387 -0.000000562 9 7 0.000000366 0.000000146 0.000000055 10 7 0.000001589 0.000000330 0.000000349 11 6 -0.000001200 0.000000260 -0.000000648 12 6 -0.000000459 0.000000355 -0.000000444 13 6 -0.000000470 0.000000446 -0.000000511 14 6 -0.000000356 0.000000036 -0.000000164 15 6 -0.000000796 -0.000000369 -0.000000048 16 6 -0.000000752 -0.000000681 0.000000257 17 6 -0.000001179 -0.000000982 0.000000347 18 6 -0.000001617 -0.000001020 0.000000206 19 6 -0.000001641 -0.000000729 -0.000000101 20 6 -0.000001210 -0.000000359 -0.000000210 21 6 -0.000000151 0.000000073 -0.000000133 22 6 0.000000318 0.000000062 0.000000045 23 6 0.000001205 0.000000140 0.000000316 24 6 0.000000856 0.000000157 0.000000207 25 6 0.000001025 0.000000202 0.000000236 26 6 0.000001530 0.000000253 0.000000379 27 6 0.000001668 0.000000310 0.000000419 28 6 0.000001318 0.000000261 0.000000297 29 6 0.000000817 0.000000203 0.000000170 30 6 0.000000681 0.000000170 0.000000119 31 6 0.000001487 0.000000289 0.000000291 32 1 -0.000001566 0.000000218 -0.000000752 33 1 -0.000000039 0.000000398 -0.000000319 34 1 -0.000000469 -0.000000697 0.000000369 35 1 -0.000001893 -0.000001324 0.000000305 36 1 -0.000000468 0.000000105 -0.000000243 37 1 0.000001575 0.000000165 0.000000458 38 1 0.000001812 0.000000275 0.000000474 39 1 0.000002071 0.000000335 0.000000515 40 1 0.000000541 0.000000187 0.000000054 41 1 0.000000285 0.000000131 0.000000007 42 1 -0.000000742 0.000000531 -0.000000690 43 1 -0.000000119 0.000000688 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000723 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 0.000000011 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= 6.82D-12 DEPred=-3.29D-12 R=-2.07D+00 Trust test=-2.07D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.29506610D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94745 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 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-0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09826 -0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 -0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 0.00000 0.00000 -0.00000 -0.00000 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 -3.08219 -0.00000 0.00000 -0.00003 -0.00003 -3.08222 D80 0.05958 -0.00000 0.00000 -0.00003 -0.00003 0.05955 D81 0.07057 -0.00000 0.00000 -0.00003 -0.00003 0.07054 D82 -3.07084 -0.00000 0.00000 -0.00003 -0.00003 -3.07088 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D85 0.00256 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00000 -0.00000 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D88 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D90 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 0.00000 0.00000 0.00000 0.00000 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.414725D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196453 5.350187 7.723161 2 9 0 -0.349439 7.412026 1.489275 3 9 0 2.971397 10.154755 4.811133 4 8 0 2.745321 5.923761 5.047995 5 1 0 1.798633 5.737164 4.995730 6 7 0 5.143337 6.097617 1.608027 7 7 0 4.904022 8.155724 2.515010 8 7 0 4.750550 7.200112 3.456645 9 7 0 1.891742 7.720057 8.748354 10 7 0 -0.117106 9.163173 15.934884 11 6 0 5.137806 7.444178 1.428355 12 6 0 4.891394 5.983100 2.897807 13 6 0 4.430259 7.545457 4.817260 14 6 0 2.935066 7.315247 5.140264 15 6 0 2.024676 8.095435 4.133447 16 6 0 1.202128 7.392411 3.247967 17 6 0 0.435212 8.101039 2.335400 18 6 0 0.406689 9.497942 2.326272 19 6 0 1.253113 10.175412 3.178923 20 6 0 2.059717 9.487338 4.041068 21 6 0 2.584430 7.837525 6.475201 22 6 0 2.216608 7.116234 7.597411 23 6 0 1.753641 5.498227 9.345098 24 6 0 1.639257 6.840775 9.727414 25 6 0 1.264653 7.316666 11.067936 26 6 0 1.062205 6.429261 12.132869 27 6 0 0.706590 6.900057 13.386409 28 6 0 0.548776 8.276652 13.592380 29 6 0 0.751116 9.173229 12.534596 30 6 0 1.106022 8.692034 11.285535 31 6 0 0.181527 8.766094 14.884555 32 1 0 5.317184 7.915512 0.471503 33 1 0 4.802894 5.067307 3.464002 34 1 0 1.185821 6.309765 3.205639 35 1 0 -0.324369 9.998845 1.692554 36 1 0 2.602153 8.914918 6.603878 37 1 0 1.589026 4.616059 9.948806 38 1 0 1.185026 5.360338 11.995460 39 1 0 0.551844 6.208742 14.207461 40 1 0 0.628642 10.238493 12.697452 41 1 0 1.264246 9.377137 10.460276 42 1 0 4.686268 8.593315 4.959626 43 1 0 5.020475 6.926679 5.497960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042307 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783324 4.440112 4.574337 0.966317 0.000000 6 N 6.829176 5.649103 5.606923 4.196914 4.774254 7 N 6.505906 5.404080 3.606016 4.007202 4.652617 8 N 5.305545 5.470406 3.705393 2.860492 3.636319 9 N 2.600030 7.603420 4.753431 4.200944 4.245317 10 N 9.344720 14.553216 11.587058 11.713736 11.622077 11 C 7.256786 5.487677 4.846003 4.597548 5.175919 12 C 5.563033 5.611784 4.974928 3.038496 3.745255 13 C 4.272396 5.825702 2.989440 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521124 16 C 5.018638 2.345366 3.633778 2.788992 2.479987 17 C 6.300566 1.344003 4.096247 4.175561 3.811059 18 C 7.038007 2.371358 3.630932 5.064755 4.817360 19 C 6.694982 3.613777 2.370029 4.878180 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800698 2.878962 2.392759 2.686601 22 C 1.770633 6.631849 4.191141 2.863748 2.974102 23 C 1.687803 8.354611 6.612339 4.430531 4.356159 24 C 2.559170 8.494007 6.076748 4.895023 4.861295 25 C 3.990340 9.714172 7.079217 6.353917 6.296956 26 C 4.679364 10.781682 8.433987 7.299579 7.208334 27 C 6.057571 11.954878 9.447633 8.639371 8.540982 28 C 6.762157 12.167149 9.300895 9.130576 9.050609 29 C 6.313046 11.238868 8.095981 8.401493 8.350947 30 C 5.004747 9.986166 6.894712 7.018372 6.983740 31 C 8.186202 13.474010 10.544457 10.555084 10.467965 32 H 8.300989 5.779272 5.417501 5.614787 6.131397 33 H 5.001400 5.995314 5.572367 2.734256 3.438094 34 H 4.727598 2.553019 4.533193 2.444446 1.976825 35 H 8.020773 2.594916 4.540035 6.106414 5.794828 36 H 3.758284 6.093418 2.210763 3.374654 3.651014 37 H 2.421034 9.118044 7.680090 5.202408 5.082693 38 H 4.390401 10.814061 8.819983 7.142775 7.036670 39 H 6.744479 12.806734 10.474551 9.422758 9.307677 40 H 7.148226 11.600379 8.227365 9.033905 8.997075 41 H 4.957534 9.324403 5.952468 6.588792 6.587582 42 H 4.934997 6.228734 2.323989 3.301758 4.061691 43 H 3.925805 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036995 0.000000 10 N 15.566911 14.363833 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524446 12 C 1.319137 2.206125 1.346571 6.800281 14.323522 13 C 3.592200 2.428422 1.439835 4.682740 12.120111 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482753 3.303575 2.947890 4.632056 12.041645 16 C 4.460832 3.850181 3.559751 5.553123 12.877648 17 C 5.168095 4.472752 4.548736 6.587306 13.652075 18 C 5.874855 4.697146 5.042509 6.827107 13.622803 19 C 5.850638 4.224814 4.600174 6.120063 12.869214 20 C 5.188315 3.491722 3.579600 5.030908 12.095722 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743593 5.842392 4.855291 1.339705 8.896607 23 C 8.468269 7.977299 6.822886 2.304714 7.768963 24 C 8.874418 8.025369 7.009409 1.339942 6.856459 25 C 10.296609 9.332823 8.372385 2.436479 5.385724 26 C 11.293269 10.499689 9.459121 3.716078 4.829116 27 C 12.611856 11.721027 10.725851 4.856804 3.506407 28 C 13.018560 11.903400 11.024834 5.057464 2.591648 29 C 12.171315 10.893762 10.114240 4.212881 3.509397 30 C 10.802087 9.572594 8.763558 2.828319 4.830575 31 C 14.422431 13.254439 12.406668 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437893 33 H 2.149903 3.232512 2.133460 6.590620 14.018039 34 H 4.273091 4.208272 3.682801 5.762719 13.110043 35 H 6.717331 5.604427 6.058030 7.738755 14.268331 36 H 6.273223 4.753296 4.178666 2.555611 9.722328 37 H 9.186769 8.875796 7.669467 3.341785 7.708454 38 H 11.140492 10.560495 9.434463 4.075711 5.628158 39 H 13.410440 12.627178 11.584127 5.820761 3.487140 40 H 12.669044 11.238280 10.564772 4.851115 3.491907 41 H 10.206122 8.824233 8.120629 2.463807 5.650242 42 H 4.203646 2.493001 2.050390 4.788153 11.993891 43 H 3.979198 3.228329 2.077160 4.580772 11.845928 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260436 1.546910 0.000000 15 C 4.175313 3.769196 2.560646 1.565626 0.000000 16 C 4.336269 3.964776 3.592622 2.567064 1.398178 17 C 4.834106 4.965835 4.735895 3.838490 2.399875 18 C 5.235233 5.726547 5.119212 4.367540 2.801926 19 C 5.061122 5.558020 4.437912 3.854396 2.415104 20 C 4.524976 4.648131 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498230 1.475729 2.421499 22 C 6.833608 5.524921 3.579626 2.567754 3.604820 23 C 8.826898 7.186666 5.644179 4.730535 5.829259 24 C 9.026534 7.612853 5.691738 4.790218 5.745884 25 C 10.389375 9.037846 7.010304 6.158537 7.019349 26 C 11.499009 10.007403 8.130672 7.293086 8.227591 27 C 12.764278 11.329791 9.365499 8.552040 9.422505 28 C 13.027498 11.768288 9.623060 8.834984 9.575100 29 C 12.065706 10.962961 8.703046 7.930818 8.565214 30 C 10.722706 9.592776 7.362321 6.557843 7.235484 31 C 14.400746 13.176115 10.995094 10.229278 10.928554 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369254 4.163678 34 H 4.479265 3.732659 3.827615 2.795287 2.180165 35 H 6.035850 6.692012 6.195917 5.450901 3.885735 36 H 5.947996 5.250823 2.899896 2.193614 2.666095 37 H 9.653506 7.905126 6.556428 5.676223 6.790747 38 H 11.473037 9.843388 8.175135 7.340165 8.366422 39 H 13.633155 12.115729 10.247184 9.440241 10.354449 40 H 12.455252 11.502715 9.154352 8.424728 8.937774 41 H 10.015808 9.048018 6.724755 5.945213 6.499983 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671888 4.971233 4.254829 2.987007 22 C 4.474719 5.641983 6.060797 5.459847 4.277187 23 C 6.408363 7.592678 8.189989 7.755534 6.643751 24 C 6.517562 7.594725 7.959690 7.358780 6.286144 25 C 7.820586 8.806839 9.050457 8.391013 7.397353 26 C 8.938049 9.958834 10.296400 9.707896 8.707704 27 C 10.162479 11.119389 11.365104 10.734031 9.790831 28 C 10.402674 11.258922 11.333002 10.608556 9.745576 29 C 9.466583 10.260262 10.219293 9.422578 8.599483 30 C 8.142528 8.994675 9.022581 8.242525 7.350126 31 C 11.761752 12.569325 12.581605 11.838762 11.028553 32 H 4.991600 5.228975 5.482446 5.380887 5.081685 33 H 4.291655 5.436352 6.344413 6.226953 5.233995 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843335 3.890896 2.681399 37 H 7.263543 8.452237 9.128731 8.766445 7.671524 38 H 8.980437 10.069281 10.546031 10.045939 9.003864 39 H 11.042393 12.022488 12.328932 11.741163 10.787883 40 H 9.885436 10.581978 10.399955 9.539200 8.805975 41 H 7.480668 8.266156 8.179977 7.324989 6.469247 42 H 4.063394 5.019997 5.105653 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025744 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415588 6.329919 5.216392 4.264839 2.794077 29 C 6.470039 5.545691 4.968258 3.756249 2.421082 30 C 5.104429 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620882 5.694553 4.223811 32 H 6.596849 7.812233 9.863205 10.017689 11.360723 33 H 4.654354 5.288861 6.638595 7.237688 8.683236 34 H 3.870426 4.582639 6.218841 6.559049 7.926903 35 H 6.000511 7.045094 9.117846 8.853711 9.880125 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941249 38 H 6.210318 4.846665 2.714176 2.746280 2.166531 39 H 8.159178 6.876608 5.058826 4.653252 3.404733 40 H 6.950263 6.187128 5.913884 4.624603 3.405423 41 H 4.471478 3.770235 4.065597 2.666618 2.148207 42 H 2.699242 3.903703 6.116555 5.923468 7.116793 43 H 2.778300 3.507890 5.245298 5.415560 6.729259 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502050 13.750765 13.965155 12.959515 11.631001 33 H 9.539232 10.890034 11.444713 10.749473 9.379867 34 H 8.928886 10.209123 10.590508 9.768205 8.424150 35 H 11.120463 12.141319 12.055463 10.926489 9.786678 36 H 6.254572 7.324995 7.311833 6.218237 4.919959 37 H 2.887105 4.220481 5.268557 5.306242 4.316679 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323003 9.471834 9.578286 8.555810 7.269459 43 H 7.741921 8.990992 9.345488 8.531626 7.206625 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863401 4.163150 0.000000 34 H 11.976612 5.207887 3.833233 0.000000 35 H 13.259128 6.136641 7.331230 4.263732 0.000000 36 H 8.628510 6.780578 5.431961 4.510083 5.818981 37 H 6.600414 10.705364 7.251570 6.964303 10.039978 38 H 4.577450 12.506208 9.271495 8.840948 11.399293 39 H 2.671262 14.638923 11.610178 11.020536 13.105553 40 H 2.674189 13.298590 11.376386 10.287851 11.048685 41 H 4.595639 10.878339 8.946761 7.876845 8.932142 42 H 10.900768 4.582655 3.831870 4.532571 6.144571 43 H 10.719469 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611538 2.214940 0.000000 39 H 8.327162 4.663532 2.452276 0.000000 40 H 6.540508 6.331600 4.959713 4.304058 0.000000 41 H 4.107974 4.799474 4.300900 4.958592 2.480097 42 H 2.674047 7.092489 8.497870 10.406830 8.890719 43 H 3.320305 6.076498 7.705945 9.815269 9.060297 41 42 43 41 H 0.000000 42 H 6.525471 0.000000 43 H 6.688691 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169515 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940905125 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2297. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1273 289. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2297. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2715 2484. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000870 0.000000099 0.000000246 2 9 -0.000001183 -0.000001343 0.000000594 3 9 -0.000001234 0.000000005 -0.000000478 4 8 0.000000072 -0.000000037 0.000000046 5 1 0.000000109 -0.000000319 0.000000288 6 7 -0.000000771 0.000000288 -0.000000512 7 7 -0.000001158 0.000000312 -0.000000682 8 7 -0.000000694 0.000000377 -0.000000538 9 7 0.000000393 0.000000106 0.000000045 10 7 0.000001597 0.000000327 0.000000341 11 6 -0.000001214 0.000000278 -0.000000675 12 6 -0.000000422 0.000000371 -0.000000439 13 6 -0.000000457 0.000000431 -0.000000511 14 6 -0.000000292 0.000000022 -0.000000137 15 6 -0.000000772 -0.000000342 -0.000000001 16 6 -0.000000802 -0.000000699 0.000000220 17 6 -0.000001203 -0.000001063 0.000000336 18 6 -0.000001608 -0.000001040 0.000000170 19 6 -0.000001591 -0.000000637 -0.000000058 20 6 -0.000001234 -0.000000344 -0.000000175 21 6 -0.000000192 0.000000081 -0.000000109 22 6 0.000000279 0.000000111 0.000000037 23 6 0.000001149 0.000000159 0.000000329 24 6 0.000000872 0.000000162 0.000000193 25 6 0.000001034 0.000000192 0.000000236 26 6 0.000001540 0.000000256 0.000000383 27 6 0.000001695 0.000000273 0.000000401 28 6 0.000001325 0.000000266 0.000000284 29 6 0.000000811 0.000000210 0.000000125 30 6 0.000000662 0.000000178 0.000000119 31 6 0.000001458 0.000000311 0.000000350 32 1 -0.000001565 0.000000218 -0.000000760 33 1 -0.000000040 0.000000399 -0.000000325 34 1 -0.000000465 -0.000000702 0.000000363 35 1 -0.000001918 -0.000001310 0.000000293 36 1 -0.000000457 0.000000088 -0.000000252 37 1 0.000001573 0.000000171 0.000000465 38 1 0.000001828 0.000000277 0.000000468 39 1 0.000002077 0.000000334 0.000000526 40 1 0.000000532 0.000000191 0.000000056 41 1 0.000000276 0.000000125 0.000000007 42 1 -0.000000742 0.000000528 -0.000000685 43 1 -0.000000134 0.000000691 -0.000000584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000010 Search for a local minimum. Step number 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= -2.23D-11 DEPred=-2.41D-12 R= 9.23D+00 Trust test= 9.23D+00 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.16619258D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 -0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 -0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 -0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 -0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 -0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 -0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94745 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 -0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00000 -0.00000 3.13408 D5 -2.86982 0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.351106D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196444 5.350186 7.723159 2 9 0 -0.349438 7.412041 1.489273 3 9 0 2.971408 10.154754 4.811135 4 8 0 2.745314 5.923761 5.047993 5 1 0 1.798625 5.737168 4.995728 6 7 0 5.143334 6.097609 1.608028 7 7 0 4.904025 8.155716 2.515011 8 7 0 4.750550 7.200105 3.456646 9 7 0 1.891741 7.720058 8.748353 10 7 0 -0.117105 9.163170 15.934885 11 6 0 5.137807 7.444170 1.428356 12 6 0 4.891391 5.983093 2.897808 13 6 0 4.430259 7.545450 4.817261 14 6 0 2.935065 7.315246 5.140264 15 6 0 2.024678 8.095439 4.133447 16 6 0 1.202128 7.392419 3.247966 17 6 0 0.435216 8.101051 2.335399 18 6 0 0.406698 9.497954 2.326272 19 6 0 1.253125 10.175419 3.178924 20 6 0 2.059725 9.487342 4.041069 21 6 0 2.584430 7.837524 6.475201 22 6 0 2.216605 7.116234 7.597411 23 6 0 1.753632 5.498228 9.345097 24 6 0 1.639254 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062238 6.429263 12.132877 27 6 0 0.706624 6.900058 13.386417 28 6 0 0.548776 8.276651 13.592380 29 6 0 0.751082 9.173226 12.534588 30 6 0 1.105989 8.692032 11.285527 31 6 0 0.181528 8.766092 14.884556 32 1 0 5.317186 7.915504 0.471504 33 1 0 4.802888 5.067299 3.464002 34 1 0 1.185816 6.309773 3.205636 35 1 0 -0.324358 9.998861 1.692555 36 1 0 2.602157 8.914917 6.603879 37 1 0 1.589012 4.616060 9.948803 38 1 0 1.185088 5.360343 11.995474 39 1 0 0.551904 6.208745 14.207476 40 1 0 0.628583 10.238488 12.697439 41 1 0 1.264186 9.377134 10.460262 42 1 0 4.686272 8.593307 4.959628 43 1 0 5.020471 6.926669 5.497961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042308 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829176 5.649105 5.606923 4.196914 4.774255 7 N 6.505905 5.404078 3.606015 4.007201 4.652616 8 N 5.305544 5.470407 3.705393 2.860492 3.636319 9 N 2.600030 7.603420 4.753432 4.200944 4.245317 10 N 9.344720 14.553217 11.587060 11.713737 11.622077 11 C 7.256786 5.487677 4.846003 4.597547 5.175919 12 C 5.563032 5.611787 4.974928 3.038497 3.745257 13 C 4.272395 5.825702 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521124 16 C 5.018639 2.345366 3.633778 2.788992 2.479987 17 C 6.300567 1.344003 4.096247 4.175561 3.811060 18 C 7.038008 2.371358 3.630932 5.064755 4.817360 19 C 6.694983 3.613777 2.370029 4.878180 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800698 2.878962 2.392759 2.686601 22 C 1.770634 6.631849 4.191141 2.863748 2.974102 23 C 1.687803 8.354613 6.612339 4.430532 4.356159 24 C 2.559170 8.494009 6.076748 4.895023 4.861295 25 C 3.990339 9.714173 7.079217 6.353917 6.296956 26 C 4.679363 10.781697 8.433986 7.299579 7.208340 27 C 6.057570 11.954892 9.447632 8.639371 8.540986 28 C 6.762156 12.167150 9.300897 9.130576 9.050609 29 C 6.313045 11.238856 8.095985 8.401493 8.350943 30 C 5.004747 9.986152 6.894715 7.018372 6.983734 31 C 8.186201 13.474011 10.544459 10.555084 10.467965 32 H 8.300988 5.779270 5.417501 5.614786 6.131396 33 H 5.001400 5.995318 5.572368 2.734258 3.438097 34 H 4.727599 2.553019 4.533193 2.444446 1.976825 35 H 8.020774 2.594916 4.540035 6.106414 5.794828 36 H 3.758284 6.093418 2.210763 3.374654 3.651013 37 H 2.421034 9.118045 7.680090 5.202409 5.082694 38 H 4.390400 10.814088 8.819980 7.142775 7.036680 39 H 6.744478 12.806756 10.474550 9.422759 9.307685 40 H 7.148226 11.600358 8.227370 9.033905 8.997068 41 H 4.957533 9.324377 5.952473 6.588792 6.587572 42 H 4.934996 6.228734 2.323989 3.301758 4.061691 43 H 3.925804 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036995 0.000000 10 N 15.566911 14.363834 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800281 14.323523 13 C 3.592200 2.428422 1.439835 4.682739 12.120111 14 C 4.340021 3.387498 2.478672 3.777659 11.369011 15 C 4.482754 3.303575 2.947891 4.632056 12.041646 16 C 4.460834 3.850180 3.559751 5.553123 12.877649 17 C 5.168097 4.472751 4.548737 6.587306 13.652076 18 C 5.874857 4.697145 5.042509 6.827107 13.622804 19 C 5.850640 4.224813 4.600175 6.120063 12.869216 20 C 5.188316 3.491722 3.579601 5.030908 12.095723 21 C 5.767553 4.600529 3.769623 2.379251 9.926794 22 C 6.743593 5.842391 4.855291 1.339705 8.896608 23 C 8.468268 7.977298 6.822885 2.304714 7.768962 24 C 8.874418 8.025368 7.009408 1.339942 6.856458 25 C 10.296608 9.332822 8.372384 2.436479 5.385724 26 C 11.293263 10.499682 9.459114 3.716077 4.829116 27 C 12.611851 11.721021 10.725844 4.856804 3.506407 28 C 13.018560 11.903400 11.024834 5.057465 2.591648 29 C 12.171319 10.893768 10.114247 4.212882 3.509397 30 C 10.802092 9.572600 8.763565 2.828320 4.830575 31 C 14.422431 13.254440 12.406668 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590620 14.018039 34 H 4.273092 4.208271 3.682801 5.762720 13.110044 35 H 6.717334 5.604427 6.058031 7.738755 14.268332 36 H 6.273223 4.753296 4.178666 2.555611 9.722330 37 H 9.186769 8.875796 7.669467 3.341785 7.708451 38 H 11.140481 10.560482 9.434449 4.075709 5.628158 39 H 13.410431 12.627168 11.584117 5.820760 3.487140 40 H 12.669053 11.238291 10.564783 4.851117 3.491907 41 H 10.206132 8.824245 8.120642 2.463810 5.650243 42 H 4.203646 2.493001 2.050390 4.788153 11.993892 43 H 3.979198 3.228329 2.077160 4.580771 11.845928 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769198 2.560646 1.565626 0.000000 16 C 4.336269 3.964779 3.592622 2.567064 1.398178 17 C 4.834106 4.965838 4.735895 3.838490 2.399875 18 C 5.235233 5.726549 5.119212 4.367540 2.801926 19 C 5.061123 5.558022 4.437912 3.854396 2.415104 20 C 4.524976 4.648133 3.161146 2.586977 1.395405 21 C 5.669665 4.643138 2.498231 1.475729 2.421499 22 C 6.833608 5.524921 3.579626 2.567754 3.604819 23 C 8.826897 7.186665 5.644178 4.730535 5.829259 24 C 9.026533 7.612852 5.691737 4.790217 5.745884 25 C 10.389374 9.037845 7.010303 6.158537 7.019350 26 C 11.499003 10.007396 8.130663 7.293085 8.227595 27 C 12.764273 11.329785 9.365491 8.552039 9.422509 28 C 13.027498 11.768288 9.623060 8.834984 9.575100 29 C 12.065711 10.962967 8.703053 7.930820 8.565211 30 C 10.722712 9.592782 7.362329 6.557845 7.235480 31 C 14.400746 13.176115 10.995095 10.229279 10.928555 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369256 4.163681 34 H 4.479265 3.732661 3.827615 2.795287 2.180166 35 H 6.035850 6.692015 6.195917 5.450901 3.885735 36 H 5.947995 5.250823 2.899896 2.193614 2.666095 37 H 9.653506 7.905126 6.556427 5.676224 6.790748 38 H 11.473025 9.843375 8.175119 7.340161 8.366429 39 H 13.633146 12.115719 10.247173 9.440240 10.354455 40 H 12.455261 11.502725 9.154365 8.424731 8.937768 41 H 10.015818 9.048030 6.724771 5.945216 6.499975 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769078 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671887 4.971233 4.254829 2.987007 22 C 4.474719 5.641983 6.060796 5.459847 4.277187 23 C 6.408363 7.592679 8.189990 7.755534 6.643751 24 C 6.517563 7.594726 7.959691 7.358780 6.286144 25 C 7.820587 8.806840 9.050458 8.391014 7.397353 26 C 8.938058 9.958846 10.296412 9.707904 8.707708 27 C 10.162487 11.119400 11.365115 10.734038 9.790835 28 C 10.402675 11.258924 11.333003 10.608558 9.745578 29 C 9.466576 10.260253 10.219284 9.422573 8.599481 30 C 8.142520 8.994665 9.022570 8.242518 7.350123 31 C 11.761753 12.569326 12.581606 11.838764 11.028555 32 H 4.991599 5.228974 5.482445 5.380886 5.081685 33 H 4.291658 5.436355 6.344416 6.226956 5.233998 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843335 3.890895 2.681398 37 H 7.263544 8.452238 9.128731 8.766445 7.671524 38 H 8.980452 10.069302 10.546051 10.045951 9.003869 39 H 11.042406 12.022505 12.328949 11.741174 10.787888 40 H 9.885423 10.581961 10.399939 9.539190 8.805971 41 H 7.480652 8.266134 8.179956 7.324975 6.469240 42 H 4.063395 5.019997 5.105654 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730216 3.019367 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470041 5.545691 4.968257 3.756249 2.421082 30 C 5.104431 4.161588 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620880 5.694553 4.223811 32 H 6.596849 7.812233 9.863204 10.017688 11.360723 33 H 4.654356 5.288862 6.638594 7.237687 8.683236 34 H 3.870426 4.582639 6.218842 6.559050 7.926904 35 H 6.000511 7.045094 9.117848 8.853712 9.880126 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210314 4.846663 2.714177 2.746279 2.166531 39 H 8.159176 6.876607 5.058825 4.653252 3.404733 40 H 6.950267 6.187129 5.913882 4.624603 3.405423 41 H 4.471482 3.770237 4.065595 2.666618 2.148207 42 H 2.699242 3.903703 6.116554 5.923466 7.116792 43 H 2.778300 3.507890 5.245296 5.415558 6.729257 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502045 13.750760 13.965155 12.959520 11.631005 33 H 9.539225 10.890028 11.444713 10.749479 9.379873 34 H 8.928896 10.209131 10.590509 9.768198 8.424142 35 H 11.120477 12.141332 12.055464 10.926478 9.786665 36 H 6.254570 7.324994 7.311834 6.218241 4.919963 37 H 2.887105 4.220479 5.268555 5.306239 4.316676 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322993 9.471825 9.578286 8.555819 7.269469 43 H 7.741908 8.990980 9.345487 8.531636 7.206636 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863401 4.163150 0.000000 34 H 11.976613 5.207885 3.833237 0.000000 35 H 13.259130 6.136641 7.331233 4.263732 0.000000 36 H 8.628511 6.780577 5.431962 4.510083 5.818980 37 H 6.600411 10.705364 7.251570 6.964304 10.039979 38 H 4.577451 12.506197 9.271481 8.840965 11.399317 39 H 2.671262 14.638916 11.610168 11.020550 13.105574 40 H 2.674189 13.298599 11.376396 10.287838 11.048664 41 H 4.595639 10.878348 8.946773 7.876829 8.932117 42 H 10.900769 4.582655 3.831870 4.532571 6.144572 43 H 10.719469 5.131384 2.764342 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611534 2.214943 0.000000 39 H 8.327160 4.663532 2.452276 0.000000 40 H 6.540513 6.331597 4.959713 4.304058 0.000000 41 H 4.107980 4.799471 4.300900 4.958593 2.480097 42 H 2.674047 7.092488 8.497851 10.406816 8.890735 43 H 3.320305 6.076498 7.705921 9.815251 9.060315 41 42 43 41 H 0.000000 42 H 6.525491 0.000000 43 H 6.688713 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940566150 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2985 857. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3016. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2445 2221. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000827 0.000000103 0.000000237 2 9 -0.000001187 -0.000001352 0.000000589 3 9 -0.000001239 0.000000011 -0.000000457 4 8 0.000000064 -0.000000032 0.000000060 5 1 0.000000115 -0.000000322 0.000000291 6 7 -0.000000765 0.000000296 -0.000000520 7 7 -0.000001183 0.000000329 -0.000000692 8 7 -0.000000651 0.000000388 -0.000000560 9 7 0.000000369 0.000000141 0.000000051 10 7 0.000001591 0.000000329 0.000000348 11 6 -0.000001202 0.000000267 -0.000000650 12 6 -0.000000459 0.000000354 -0.000000442 13 6 -0.000000470 0.000000445 -0.000000514 14 6 -0.000000354 0.000000040 -0.000000156 15 6 -0.000000794 -0.000000359 -0.000000048 16 6 -0.000000751 -0.000000683 0.000000263 17 6 -0.000001186 -0.000000974 0.000000342 18 6 -0.000001615 -0.000001020 0.000000207 19 6 -0.000001643 -0.000000731 -0.000000102 20 6 -0.000001205 -0.000000360 -0.000000205 21 6 -0.000000153 0.000000072 -0.000000136 22 6 0.000000315 0.000000073 0.000000043 23 6 0.000001200 0.000000140 0.000000324 24 6 0.000000858 0.000000156 0.000000211 25 6 0.000001025 0.000000200 0.000000235 26 6 0.000001531 0.000000253 0.000000377 27 6 0.000001669 0.000000302 0.000000417 28 6 0.000001318 0.000000263 0.000000298 29 6 0.000000818 0.000000206 0.000000165 30 6 0.000000681 0.000000168 0.000000117 31 6 0.000001483 0.000000292 0.000000300 32 1 -0.000001566 0.000000217 -0.000000753 33 1 -0.000000039 0.000000397 -0.000000319 34 1 -0.000000468 -0.000000700 0.000000367 35 1 -0.000001889 -0.000001324 0.000000307 36 1 -0.000000467 0.000000103 -0.000000243 37 1 0.000001574 0.000000165 0.000000459 38 1 0.000001813 0.000000275 0.000000474 39 1 0.000002071 0.000000335 0.000000518 40 1 0.000000540 0.000000188 0.000000055 41 1 0.000000285 0.000000131 0.000000006 42 1 -0.000000742 0.000000531 -0.000000689 43 1 -0.000000118 0.000000688 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000010 Search for a local minimum. Step number 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= 1.09D-11 DEPred=-2.35D-12 R=-4.64D+00 Trust test=-4.64D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.87743174D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 -0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94745 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 -0.00000 0.00000 -0.00000 -0.00000 0.00259 D9 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D10 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D11 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10613 -0.00000 0.00000 -0.00000 -0.00000 -3.10613 D14 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D15 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13328 D16 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D17 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D18 3.10391 0.00000 0.00000 0.00000 0.00000 3.10391 D19 -0.03817 -0.00000 0.00000 -0.00000 -0.00000 -0.03817 D20 1.78261 -0.00000 0.00000 0.00000 0.00000 1.78261 D21 -0.33255 -0.00000 0.00000 0.00000 0.00000 -0.33255 D22 -2.41130 0.00000 0.00000 0.00000 0.00000 -2.41130 D23 -1.31030 0.00000 0.00000 0.00000 0.00000 -1.31030 D24 2.85773 0.00000 0.00000 0.00000 0.00000 2.85773 D25 0.77898 0.00000 0.00000 0.00000 0.00000 0.77898 D26 0.00948 -0.00000 0.00000 -0.00000 -0.00000 0.00948 D27 -3.08130 -0.00000 0.00000 -0.00000 -0.00000 -3.08130 D28 -0.00991 0.00000 0.00000 0.00000 0.00000 -0.00991 D29 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D30 1.14578 0.00000 0.00000 0.00000 0.00000 1.14578 D31 -0.96697 0.00000 0.00000 0.00000 0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 0.00000 0.00000 0.00000 0.00000 1.12297 D35 -0.92082 -0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 0.00000 0.00000 0.00000 0.00000 -3.07158 D38 1.16781 -0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 -0.00000 0.00000 0.00000 0.00000 -0.04701 D40 -3.12787 -0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08429 0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 -0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 -0.00000 0.00000 -0.00000 -0.00000 1.02253 D45 0.09482 -0.00000 0.00000 -0.00000 -0.00000 0.09482 D46 -3.03372 -0.00000 0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96088 -0.00000 0.00000 -0.00000 -0.00000 -1.96088 D48 1.19377 -0.00000 0.00000 -0.00000 -0.00000 1.19377 D49 2.22410 -0.00000 0.00000 -0.00000 -0.00000 2.22410 D50 -0.90444 -0.00000 0.00000 0.00000 0.00000 -0.90444 D51 -3.10619 -0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 -0.00000 0.00000 0.00000 0.00000 -0.03186 D53 -0.02331 -0.00000 0.00000 -0.00000 -0.00000 -0.02331 D54 3.05102 -0.00000 0.00000 0.00000 0.00000 3.05102 D55 0.06023 -0.00000 0.00000 -0.00000 -0.00000 0.06023 D56 -3.12382 0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 -0.00000 0.00000 -0.00000 -0.00000 -3.02156 D58 0.07757 0.00000 0.00000 0.00000 0.00000 0.07757 D59 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 0.00000 0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 -0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 -0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 0.00000 0.00000 -0.00000 -0.00000 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 -3.08219 -0.00000 0.00000 -0.00003 -0.00003 -3.08222 D80 0.05958 -0.00000 0.00000 -0.00003 -0.00003 0.05955 D81 0.07057 -0.00000 0.00000 -0.00003 -0.00003 0.07054 D82 -3.07084 -0.00000 0.00000 -0.00003 -0.00003 -3.07087 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D85 0.00256 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00000 -0.00000 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D88 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D90 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 0.00000 0.00000 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.008768D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196452 5.350187 7.723161 2 9 0 -0.349439 7.412027 1.489275 3 9 0 2.971397 10.154755 4.811133 4 8 0 2.745320 5.923761 5.047995 5 1 0 1.798632 5.737165 4.995730 6 7 0 5.143337 6.097616 1.608027 7 7 0 4.904023 8.155723 2.515010 8 7 0 4.750550 7.200112 3.456645 9 7 0 1.891742 7.720057 8.748353 10 7 0 -0.117105 9.163172 15.934884 11 6 0 5.137806 7.444177 1.428355 12 6 0 4.891393 5.983100 2.897807 13 6 0 4.430259 7.545457 4.817260 14 6 0 2.935066 7.315247 5.140264 15 6 0 2.024676 8.095435 4.133447 16 6 0 1.202128 7.392412 3.247967 17 6 0 0.435213 8.101040 2.335399 18 6 0 0.406690 9.497942 2.326271 19 6 0 1.253114 10.175412 3.178923 20 6 0 2.059717 9.487339 4.041068 21 6 0 2.584430 7.837525 6.475201 22 6 0 2.216608 7.116234 7.597411 23 6 0 1.753640 5.498227 9.345098 24 6 0 1.639257 6.840775 9.727414 25 6 0 1.264653 7.316666 11.067936 26 6 0 1.062207 6.429261 12.132870 27 6 0 0.706593 6.900057 13.386410 28 6 0 0.548776 8.276652 13.592380 29 6 0 0.751113 9.173229 12.534595 30 6 0 1.106020 8.692034 11.285535 31 6 0 0.181527 8.766094 14.884555 32 1 0 5.317185 7.915511 0.471503 33 1 0 4.802894 5.067306 3.464002 34 1 0 1.185820 6.309766 3.205638 35 1 0 -0.324368 9.998847 1.692554 36 1 0 2.602153 8.914918 6.603878 37 1 0 1.589025 4.616059 9.948806 38 1 0 1.185031 5.360338 11.995461 39 1 0 0.551849 6.208742 14.207462 40 1 0 0.628638 10.238493 12.697451 41 1 0 1.264241 9.377137 10.460275 42 1 0 4.686268 8.593315 4.959626 43 1 0 5.020474 6.926678 5.497960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042307 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829176 5.649103 5.606923 4.196914 4.774254 7 N 6.505906 5.404080 3.606016 4.007202 4.652617 8 N 5.305545 5.470406 3.705393 2.860492 3.636319 9 N 2.600030 7.603420 4.753431 4.200944 4.245317 10 N 9.344720 14.553217 11.587058 11.713736 11.622077 11 C 7.256786 5.487677 4.846003 4.597548 5.175919 12 C 5.563032 5.611784 4.974928 3.038496 3.745255 13 C 4.272396 5.825702 2.989440 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521124 16 C 5.018638 2.345366 3.633778 2.788992 2.479987 17 C 6.300566 1.344003 4.096247 4.175561 3.811059 18 C 7.038008 2.371358 3.630932 5.064755 4.817360 19 C 6.694983 3.613777 2.370029 4.878180 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800698 2.878962 2.392759 2.686601 22 C 1.770633 6.631849 4.191141 2.863748 2.974102 23 C 1.687803 8.354612 6.612339 4.430531 4.356159 24 C 2.559170 8.494008 6.076748 4.895023 4.861295 25 C 3.990340 9.714173 7.079217 6.353917 6.296956 26 C 4.679364 10.781683 8.433987 7.299579 7.208335 27 C 6.057571 11.954880 9.447633 8.639371 8.540982 28 C 6.762157 12.167150 9.300895 9.130576 9.050609 29 C 6.313046 11.238868 8.095981 8.401493 8.350947 30 C 5.004747 9.986165 6.894712 7.018372 6.983739 31 C 8.186202 13.474010 10.544457 10.555084 10.467965 32 H 8.300988 5.779271 5.417501 5.614787 6.131397 33 H 5.001400 5.995314 5.572367 2.734256 3.438094 34 H 4.727598 2.553019 4.533193 2.444446 1.976825 35 H 8.020773 2.594916 4.540035 6.106414 5.794828 36 H 3.758284 6.093418 2.210763 3.374654 3.651014 37 H 2.421034 9.118045 7.680090 5.202408 5.082694 38 H 4.390401 10.814064 8.819983 7.142775 7.036671 39 H 6.744479 12.806737 10.474551 9.422758 9.307678 40 H 7.148226 11.600378 8.227365 9.033905 8.997075 41 H 4.957534 9.324402 5.952468 6.588792 6.587581 42 H 4.934996 6.228734 2.323989 3.301758 4.061691 43 H 3.925805 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036995 0.000000 10 N 15.566911 14.363833 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800281 14.323522 13 C 3.592200 2.428422 1.439835 4.682739 12.120111 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482753 3.303575 2.947890 4.632056 12.041645 16 C 4.460832 3.850181 3.559751 5.553123 12.877649 17 C 5.168095 4.472752 4.548736 6.587306 13.652075 18 C 5.874855 4.697145 5.042509 6.827107 13.622803 19 C 5.850638 4.224814 4.600174 6.120063 12.869214 20 C 5.188315 3.491722 3.579600 5.030908 12.095722 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743593 5.842392 4.855291 1.339705 8.896607 23 C 8.468269 7.977299 6.822885 2.304714 7.768963 24 C 8.874418 8.025369 7.009409 1.339942 6.856458 25 C 10.296609 9.332823 8.372385 2.436479 5.385724 26 C 11.293269 10.499688 9.459121 3.716078 4.829116 27 C 12.611856 11.721026 10.725850 4.856804 3.506407 28 C 13.018560 11.903400 11.024834 5.057464 2.591648 29 C 12.171315 10.893762 10.114241 4.212881 3.509397 30 C 10.802087 9.572594 8.763558 2.828319 4.830575 31 C 14.422431 13.254439 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437893 33 H 2.149903 3.232512 2.133460 6.590620 14.018039 34 H 4.273091 4.208272 3.682800 5.762720 13.110043 35 H 6.717331 5.604427 6.058030 7.738755 14.268332 36 H 6.273223 4.753296 4.178666 2.555611 9.722328 37 H 9.186769 8.875796 7.669467 3.341785 7.708453 38 H 11.140491 10.560494 9.434462 4.075711 5.628158 39 H 13.410439 12.627177 11.584126 5.820761 3.487140 40 H 12.669045 11.238281 10.564773 4.851115 3.491907 41 H 10.206122 8.824234 8.120630 2.463807 5.650243 42 H 4.203646 2.493001 2.050390 4.788153 11.993891 43 H 3.979198 3.228329 2.077160 4.580772 11.845927 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260436 1.546910 0.000000 15 C 4.175313 3.769196 2.560646 1.565626 0.000000 16 C 4.336269 3.964776 3.592622 2.567064 1.398178 17 C 4.834106 4.965835 4.735894 3.838490 2.399875 18 C 5.235233 5.726547 5.119212 4.367540 2.801926 19 C 5.061122 5.558020 4.437912 3.854396 2.415104 20 C 4.524976 4.648131 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498230 1.475729 2.421499 22 C 6.833608 5.524921 3.579626 2.567754 3.604820 23 C 8.826898 7.186665 5.644179 4.730535 5.829259 24 C 9.026534 7.612852 5.691737 4.790218 5.745884 25 C 10.389375 9.037846 7.010304 6.158537 7.019349 26 C 11.499009 10.007403 8.130671 7.293086 8.227591 27 C 12.764278 11.329790 9.365498 8.552040 9.422505 28 C 13.027498 11.768288 9.623060 8.834984 9.575100 29 C 12.065706 10.962961 8.703046 7.930818 8.565214 30 C 10.722707 9.592776 7.362322 6.557843 7.235484 31 C 14.400746 13.176115 10.995094 10.229278 10.928555 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369254 4.163678 34 H 4.479265 3.732659 3.827615 2.795287 2.180165 35 H 6.035850 6.692012 6.195917 5.450901 3.885735 36 H 5.947996 5.250823 2.899896 2.193614 2.666095 37 H 9.653506 7.905126 6.556428 5.676224 6.790748 38 H 11.473036 9.843387 8.175134 7.340164 8.366423 39 H 13.633154 12.115728 10.247183 9.440241 10.354449 40 H 12.455253 11.502716 9.154353 8.424729 8.937773 41 H 10.015808 9.048019 6.724756 5.945214 6.499983 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671888 4.971233 4.254829 2.987007 22 C 4.474719 5.641984 6.060797 5.459847 4.277187 23 C 6.408363 7.592678 8.189990 7.755534 6.643751 24 C 6.517562 7.594726 7.959690 7.358780 6.286144 25 C 7.820587 8.806839 9.050457 8.391013 7.397353 26 C 8.938050 9.958835 10.296402 9.707897 8.707705 27 C 10.162480 11.119390 11.365106 10.734032 9.790832 28 C 10.402675 11.258923 11.333003 10.608557 9.745577 29 C 9.466583 10.260262 10.219293 9.422578 8.599483 30 C 8.142528 8.994675 9.022580 8.242524 7.350126 31 C 11.761752 12.569326 12.581605 11.838763 11.028554 32 H 4.991600 5.228975 5.482446 5.380887 5.081686 33 H 4.291655 5.436352 6.344413 6.226953 5.233995 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843336 3.890896 2.681399 37 H 7.263544 8.452238 9.128731 8.766445 7.671524 38 H 8.980438 10.069283 10.546033 10.045940 9.003864 39 H 11.042395 12.022490 12.328934 11.741164 10.787884 40 H 9.885435 10.581977 10.399954 9.539200 8.805975 41 H 7.480667 8.266155 8.179976 7.324989 6.469246 42 H 4.063394 5.019997 5.105653 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025743 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216392 4.264839 2.794077 29 C 6.470039 5.545691 4.968258 3.756249 2.421082 30 C 5.104429 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863205 10.017689 11.360723 33 H 4.654354 5.288861 6.638594 7.237687 8.683236 34 H 3.870426 4.582640 6.218841 6.559049 7.926903 35 H 6.000511 7.045095 9.117847 8.853712 9.880126 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941249 38 H 6.210317 4.846665 2.714176 2.746280 2.166531 39 H 8.159178 6.876608 5.058826 4.653252 3.404733 40 H 6.950264 6.187128 5.913884 4.624603 3.405423 41 H 4.471478 3.770235 4.065596 2.666618 2.148207 42 H 2.699242 3.903703 6.116554 5.923468 7.116793 43 H 2.778300 3.507890 5.245297 5.415559 6.729258 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502050 13.750764 13.965155 12.959516 11.631001 33 H 9.539231 10.890034 11.444713 10.749474 9.379867 34 H 8.928887 10.209124 10.590509 9.768205 8.424150 35 H 11.120465 12.141320 12.055464 10.926489 9.786678 36 H 6.254572 7.324995 7.311833 6.218237 4.919959 37 H 2.887105 4.220480 5.268557 5.306241 4.316679 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323002 9.471833 9.578285 8.555811 7.269460 43 H 7.741920 8.990991 9.345487 8.531627 7.206625 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863401 4.163150 0.000000 34 H 11.976612 5.207887 3.833233 0.000000 35 H 13.259129 6.136641 7.331230 4.263732 0.000000 36 H 8.628510 6.780578 5.431961 4.510083 5.818981 37 H 6.600414 10.705364 7.251569 6.964304 10.039979 38 H 4.577450 12.506207 9.271494 8.840950 11.399296 39 H 2.671262 14.638923 11.610177 11.020538 13.105555 40 H 2.674189 13.298591 11.376387 10.287850 11.048684 41 H 4.595639 10.878339 8.946762 7.876844 8.932141 42 H 10.900768 4.582655 3.831870 4.532571 6.144571 43 H 10.719469 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611538 2.214940 0.000000 39 H 8.327162 4.663532 2.452276 0.000000 40 H 6.540508 6.331600 4.959713 4.304058 0.000000 41 H 4.107974 4.799474 4.300900 4.958593 2.480097 42 H 2.674047 7.092488 8.497869 10.406828 8.890720 43 H 3.320305 6.076498 7.705943 9.815267 9.060298 41 42 43 41 H 0.000000 42 H 6.525472 0.000000 43 H 6.688692 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940806570 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2485 2432. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2353 1522. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000868 0.000000098 0.000000245 2 9 -0.000001182 -0.000001342 0.000000596 3 9 -0.000001237 0.000000002 -0.000000481 4 8 0.000000071 -0.000000037 0.000000045 5 1 0.000000108 -0.000000320 0.000000288 6 7 -0.000000771 0.000000289 -0.000000509 7 7 -0.000001159 0.000000316 -0.000000684 8 7 -0.000000693 0.000000377 -0.000000537 9 7 0.000000392 0.000000108 0.000000044 10 7 0.000001596 0.000000327 0.000000342 11 6 -0.000001213 0.000000274 -0.000000674 12 6 -0.000000423 0.000000369 -0.000000444 13 6 -0.000000459 0.000000432 -0.000000510 14 6 -0.000000294 0.000000025 -0.000000134 15 6 -0.000000773 -0.000000343 -0.000000003 16 6 -0.000000802 -0.000000699 0.000000220 17 6 -0.000001204 -0.000001067 0.000000334 18 6 -0.000001608 -0.000001040 0.000000169 19 6 -0.000001590 -0.000000636 -0.000000056 20 6 -0.000001228 -0.000000341 -0.000000171 21 6 -0.000000191 0.000000080 -0.000000112 22 6 0.000000281 0.000000110 0.000000039 23 6 0.000001151 0.000000159 0.000000328 24 6 0.000000870 0.000000161 0.000000195 25 6 0.000001034 0.000000193 0.000000237 26 6 0.000001539 0.000000257 0.000000383 27 6 0.000001694 0.000000277 0.000000401 28 6 0.000001325 0.000000266 0.000000285 29 6 0.000000811 0.000000208 0.000000129 30 6 0.000000663 0.000000178 0.000000121 31 6 0.000001461 0.000000308 0.000000342 32 1 -0.000001566 0.000000218 -0.000000759 33 1 -0.000000040 0.000000400 -0.000000325 34 1 -0.000000465 -0.000000702 0.000000364 35 1 -0.000001918 -0.000001309 0.000000293 36 1 -0.000000458 0.000000089 -0.000000251 37 1 0.000001573 0.000000170 0.000000465 38 1 0.000001827 0.000000276 0.000000468 39 1 0.000002076 0.000000334 0.000000525 40 1 0.000000532 0.000000190 0.000000056 41 1 0.000000277 0.000000126 0.000000006 42 1 -0.000000742 0.000000529 -0.000000686 43 1 -0.000000133 0.000000690 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000009 Search for a local minimum. Step number 142 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 3.64D-11 DEPred=-2.01D-12 R=-1.81D+01 Trust test=-1.81D+01 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.73465776D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 -0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 -0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 -0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 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2.01050 0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 -0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94745 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 -0.00000 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0.00000 1.02253 D45 0.09482 0.00000 0.00000 0.00000 0.00000 0.09482 D46 -3.03372 0.00000 0.00000 0.00000 0.00000 -3.03372 D47 -1.96088 0.00000 0.00000 0.00000 0.00000 -1.96088 D48 1.19377 0.00000 0.00000 0.00000 0.00000 1.19377 D49 2.22410 0.00000 0.00000 0.00000 0.00000 2.22410 D50 -0.90444 0.00000 0.00000 -0.00000 -0.00000 -0.90444 D51 -3.10619 0.00000 0.00000 0.00000 0.00000 -3.10619 D52 -0.03186 0.00000 0.00000 -0.00000 -0.00000 -0.03186 D53 -0.02331 0.00000 0.00000 0.00000 0.00000 -0.02331 D54 3.05102 0.00000 0.00000 -0.00000 -0.00000 3.05102 D55 0.06023 0.00000 0.00000 0.00000 0.00000 0.06023 D56 -3.12382 -0.00000 0.00000 -0.00000 -0.00000 -3.12382 D57 -3.02156 0.00000 0.00000 0.00000 0.00000 -3.02156 D58 0.07757 -0.00000 0.00000 -0.00000 -0.00000 0.07757 D59 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D60 -0.06255 0.00000 0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 0.00000 0.00000 0.00000 0.00000 0.06313 D62 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D63 -3.10828 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0.00003 0.07057 D82 -3.07087 0.00000 0.00000 0.00003 0.00003 -3.07085 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00000 0.00000 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00256 D86 -3.13376 0.00000 0.00000 0.00000 0.00000 -3.13375 D87 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.859980D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196444 5.350187 7.723160 2 9 0 -0.349438 7.412041 1.489273 3 9 0 2.971408 10.154754 4.811135 4 8 0 2.745314 5.923761 5.047993 5 1 0 1.798625 5.737168 4.995728 6 7 0 5.143334 6.097609 1.608028 7 7 0 4.904025 8.155717 2.515011 8 7 0 4.750550 7.200105 3.456646 9 7 0 1.891741 7.720058 8.748353 10 7 0 -0.117105 9.163170 15.934885 11 6 0 5.137807 7.444170 1.428356 12 6 0 4.891391 5.983093 2.897808 13 6 0 4.430259 7.545450 4.817261 14 6 0 2.935065 7.315246 5.140264 15 6 0 2.024678 8.095438 4.133447 16 6 0 1.202128 7.392419 3.247966 17 6 0 0.435215 8.101050 2.335399 18 6 0 0.406698 9.497953 2.326272 19 6 0 1.253125 10.175419 3.178924 20 6 0 2.059725 9.487342 4.041069 21 6 0 2.584430 7.837524 6.475201 22 6 0 2.216605 7.116234 7.597411 23 6 0 1.753633 5.498228 9.345097 24 6 0 1.639254 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062237 6.429263 12.132877 27 6 0 0.706623 6.900058 13.386417 28 6 0 0.548776 8.276651 13.592380 29 6 0 0.751083 9.173226 12.534588 30 6 0 1.105990 8.692032 11.285528 31 6 0 0.181528 8.766092 14.884556 32 1 0 5.317186 7.915504 0.471504 33 1 0 4.802889 5.067299 3.464002 34 1 0 1.185816 6.309773 3.205636 35 1 0 -0.324358 9.998860 1.692554 36 1 0 2.602157 8.914917 6.603879 37 1 0 1.589012 4.616060 9.948803 38 1 0 1.185086 5.360343 11.995473 39 1 0 0.551902 6.208745 14.207475 40 1 0 0.628585 10.238488 12.697439 41 1 0 1.264188 9.377134 10.460262 42 1 0 4.686272 8.593307 4.959628 43 1 0 5.020471 6.926669 5.497961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042308 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829176 5.649105 5.606923 4.196914 4.774255 7 N 6.505905 5.404078 3.606015 4.007201 4.652616 8 N 5.305544 5.470407 3.705393 2.860492 3.636319 9 N 2.600030 7.603420 4.753432 4.200944 4.245317 10 N 9.344720 14.553217 11.587060 11.713737 11.622077 11 C 7.256786 5.487677 4.846003 4.597547 5.175919 12 C 5.563032 5.611787 4.974928 3.038497 3.745257 13 C 4.272395 5.825702 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521124 16 C 5.018639 2.345366 3.633778 2.788992 2.479987 17 C 6.300567 1.344003 4.096247 4.175561 3.811059 18 C 7.038008 2.371358 3.630932 5.064755 4.817360 19 C 6.694983 3.613777 2.370029 4.878180 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800698 2.878962 2.392759 2.686601 22 C 1.770634 6.631849 4.191141 2.863748 2.974102 23 C 1.687803 8.354613 6.612339 4.430531 4.356159 24 C 2.559170 8.494009 6.076748 4.895023 4.861295 25 C 3.990339 9.714173 7.079217 6.353917 6.296956 26 C 4.679363 10.781696 8.433986 7.299579 7.208339 27 C 6.057570 11.954891 9.447632 8.639371 8.540986 28 C 6.762156 12.167150 9.300897 9.130576 9.050609 29 C 6.313046 11.238857 8.095985 8.401493 8.350943 30 C 5.004747 9.986153 6.894715 7.018372 6.983735 31 C 8.186201 13.474011 10.544459 10.555084 10.467965 32 H 8.300988 5.779270 5.417501 5.614786 6.131396 33 H 5.001400 5.995318 5.572368 2.734258 3.438097 34 H 4.727599 2.553019 4.533193 2.444446 1.976825 35 H 8.020774 2.594916 4.540035 6.106414 5.794828 36 H 3.758284 6.093418 2.210763 3.374654 3.651013 37 H 2.421034 9.118045 7.680090 5.202409 5.082694 38 H 4.390400 10.814087 8.819980 7.142775 7.036680 39 H 6.744478 12.806756 10.474550 9.422759 9.307684 40 H 7.148226 11.600358 8.227370 9.033905 8.997068 41 H 4.957533 9.324378 5.952473 6.588792 6.587572 42 H 4.934996 6.228734 2.323989 3.301758 4.061691 43 H 3.925804 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036995 0.000000 10 N 15.566911 14.363834 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800281 14.323523 13 C 3.592200 2.428422 1.439835 4.682739 12.120111 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482754 3.303575 2.947891 4.632056 12.041646 16 C 4.460834 3.850180 3.559751 5.553123 12.877649 17 C 5.168097 4.472751 4.548737 6.587306 13.652076 18 C 5.874856 4.697145 5.042509 6.827107 13.622804 19 C 5.850639 4.224813 4.600175 6.120063 12.869216 20 C 5.188316 3.491722 3.579601 5.030908 12.095723 21 C 5.767553 4.600529 3.769623 2.379251 9.926794 22 C 6.743593 5.842391 4.855291 1.339705 8.896608 23 C 8.468268 7.977298 6.822885 2.304714 7.768962 24 C 8.874418 8.025368 7.009408 1.339942 6.856458 25 C 10.296608 9.332822 8.372384 2.436479 5.385724 26 C 11.293263 10.499682 9.459114 3.716077 4.829116 27 C 12.611851 11.721021 10.725844 4.856804 3.506407 28 C 13.018560 11.903400 11.024834 5.057465 2.591648 29 C 12.171319 10.893768 10.114247 4.212882 3.509397 30 C 10.802092 9.572600 8.763564 2.828320 4.830575 31 C 14.422431 13.254440 12.406668 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590620 14.018039 34 H 4.273092 4.208271 3.682801 5.762720 13.110044 35 H 6.717333 5.604427 6.058031 7.738755 14.268332 36 H 6.273223 4.753296 4.178666 2.555611 9.722330 37 H 9.186769 8.875796 7.669467 3.341785 7.708451 38 H 11.140481 10.560482 9.434450 4.075709 5.628158 39 H 13.410431 12.627169 11.584117 5.820760 3.487140 40 H 12.669052 11.238290 10.564783 4.851117 3.491907 41 H 10.206131 8.824245 8.120642 2.463809 5.650243 42 H 4.203646 2.493001 2.050390 4.788153 11.993892 43 H 3.979198 3.228329 2.077160 4.580771 11.845928 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769197 2.560646 1.565626 0.000000 16 C 4.336268 3.964779 3.592622 2.567064 1.398178 17 C 4.834106 4.965838 4.735895 3.838490 2.399875 18 C 5.235233 5.726549 5.119212 4.367540 2.801926 19 C 5.061123 5.558022 4.437912 3.854396 2.415104 20 C 4.524976 4.648133 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498231 1.475729 2.421499 22 C 6.833608 5.524921 3.579626 2.567754 3.604819 23 C 8.826897 7.186665 5.644178 4.730534 5.829259 24 C 9.026533 7.612852 5.691737 4.790217 5.745884 25 C 10.389374 9.037845 7.010303 6.158537 7.019350 26 C 11.499003 10.007397 8.130663 7.293085 8.227595 27 C 12.764273 11.329785 9.365492 8.552039 9.422508 28 C 13.027498 11.768288 9.623060 8.834984 9.575100 29 C 12.065711 10.962966 8.703053 7.930820 8.565211 30 C 10.722712 9.592782 7.362329 6.557845 7.235480 31 C 14.400746 13.176115 10.995095 10.229279 10.928555 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369255 4.163681 34 H 4.479265 3.732661 3.827615 2.795287 2.180166 35 H 6.035850 6.692015 6.195917 5.450901 3.885735 36 H 5.947995 5.250823 2.899896 2.193614 2.666095 37 H 9.653506 7.905126 6.556427 5.676224 6.790748 38 H 11.473025 9.843375 8.175119 7.340162 8.366429 39 H 13.633146 12.115719 10.247173 9.440240 10.354454 40 H 12.455261 11.502725 9.154364 8.424731 8.937768 41 H 10.015818 9.048029 6.724770 5.945216 6.499976 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769078 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671887 4.971233 4.254829 2.987007 22 C 4.474719 5.641983 6.060796 5.459847 4.277187 23 C 6.408363 7.592679 8.189990 7.755534 6.643751 24 C 6.517563 7.594726 7.959691 7.358780 6.286144 25 C 7.820587 8.806840 9.050458 8.391014 7.397353 26 C 8.938058 9.958845 10.296412 9.707904 8.707708 27 C 10.162487 11.119400 11.365115 10.734038 9.790835 28 C 10.402675 11.258924 11.333003 10.608558 9.745578 29 C 9.466576 10.260253 10.219284 9.422573 8.599481 30 C 8.142520 8.994665 9.022571 8.242518 7.350123 31 C 11.761753 12.569326 12.581606 11.838764 11.028555 32 H 4.991599 5.228974 5.482445 5.380886 5.081685 33 H 4.291658 5.436355 6.344416 6.226956 5.233997 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843335 3.890895 2.681398 37 H 7.263544 8.452238 9.128731 8.766445 7.671524 38 H 8.980452 10.069301 10.546050 10.045951 9.003869 39 H 11.042405 12.022505 12.328948 11.741173 10.787888 40 H 9.885424 10.581961 10.399939 9.539191 8.805971 41 H 7.480653 8.266135 8.179957 7.324976 6.469240 42 H 4.063395 5.019997 5.105654 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730217 3.019367 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470041 5.545691 4.968257 3.756249 2.421082 30 C 5.104431 4.161588 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620880 5.694553 4.223811 32 H 6.596849 7.812233 9.863204 10.017688 11.360723 33 H 4.654355 5.288862 6.638594 7.237687 8.683236 34 H 3.870426 4.582639 6.218842 6.559050 7.926904 35 H 6.000511 7.045094 9.117848 8.853712 9.880127 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210314 4.846663 2.714177 2.746279 2.166531 39 H 8.159176 6.876607 5.058825 4.653252 3.404733 40 H 6.950267 6.187129 5.913882 4.624603 3.405423 41 H 4.471482 3.770237 4.065595 2.666618 2.148207 42 H 2.699242 3.903703 6.116554 5.923466 7.116792 43 H 2.778300 3.507890 5.245296 5.415558 6.729257 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502045 13.750760 13.965155 12.959520 11.631005 33 H 9.539225 10.890028 11.444713 10.749479 9.379873 34 H 8.928895 10.209131 10.590509 9.768198 8.424142 35 H 11.120477 12.141331 12.055464 10.926479 9.786666 36 H 6.254570 7.324994 7.311834 6.218240 4.919963 37 H 2.887105 4.220479 5.268555 5.306239 4.316676 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322993 9.471825 9.578286 8.555819 7.269469 43 H 7.741908 8.990981 9.345487 8.531636 7.206636 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863401 4.163150 0.000000 34 H 11.976613 5.207885 3.833237 0.000000 35 H 13.259130 6.136641 7.331233 4.263732 0.000000 36 H 8.628511 6.780577 5.431962 4.510083 5.818980 37 H 6.600411 10.705364 7.251570 6.964304 10.039979 38 H 4.577451 12.506197 9.271482 8.840964 11.399316 39 H 2.671262 14.638916 11.610168 11.020549 13.105573 40 H 2.674189 13.298599 11.376395 10.287839 11.048665 41 H 4.595639 10.878348 8.946772 7.876829 8.932118 42 H 10.900769 4.582655 3.831870 4.532571 6.144571 43 H 10.719469 5.131384 2.764342 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611534 2.214943 0.000000 39 H 8.327160 4.663532 2.452276 0.000000 40 H 6.540513 6.331597 4.959713 4.304058 0.000000 41 H 4.107980 4.799471 4.300900 4.958593 2.480097 42 H 2.674047 7.092488 8.497852 10.406816 8.890735 43 H 3.320305 6.076498 7.705922 9.815251 9.060314 41 42 43 41 H 0.000000 42 H 6.525490 0.000000 43 H 6.688713 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940598450 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2874 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1293. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2479 1734. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000829 0.000000102 0.000000238 2 9 -0.000001187 -0.000001352 0.000000589 3 9 -0.000001238 0.000000012 -0.000000457 4 8 0.000000065 -0.000000033 0.000000060 5 1 0.000000115 -0.000000322 0.000000291 6 7 -0.000000765 0.000000296 -0.000000520 7 7 -0.000001181 0.000000328 -0.000000692 8 7 -0.000000653 0.000000388 -0.000000558 9 7 0.000000371 0.000000139 0.000000049 10 7 0.000001591 0.000000329 0.000000347 11 6 -0.000001203 0.000000268 -0.000000651 12 6 -0.000000456 0.000000354 -0.000000442 13 6 -0.000000470 0.000000444 -0.000000514 14 6 -0.000000352 0.000000040 -0.000000156 15 6 -0.000000794 -0.000000359 -0.000000046 16 6 -0.000000753 -0.000000683 0.000000263 17 6 -0.000001186 -0.000000973 0.000000342 18 6 -0.000001615 -0.000001023 0.000000207 19 6 -0.000001644 -0.000000727 -0.000000105 20 6 -0.000001207 -0.000000363 -0.000000204 21 6 -0.000000155 0.000000072 -0.000000135 22 6 0.000000312 0.000000076 0.000000043 23 6 0.000001197 0.000000140 0.000000324 24 6 0.000000859 0.000000157 0.000000210 25 6 0.000001025 0.000000200 0.000000234 26 6 0.000001531 0.000000252 0.000000377 27 6 0.000001671 0.000000298 0.000000416 28 6 0.000001318 0.000000263 0.000000297 29 6 0.000000818 0.000000208 0.000000162 30 6 0.000000680 0.000000169 0.000000116 31 6 0.000001480 0.000000295 0.000000306 32 1 -0.000001565 0.000000217 -0.000000753 33 1 -0.000000039 0.000000396 -0.000000319 34 1 -0.000000468 -0.000000700 0.000000367 35 1 -0.000001889 -0.000001324 0.000000307 36 1 -0.000000467 0.000000101 -0.000000244 37 1 0.000001574 0.000000165 0.000000459 38 1 0.000001814 0.000000275 0.000000474 39 1 0.000002071 0.000000335 0.000000518 40 1 0.000000540 0.000000189 0.000000056 41 1 0.000000285 0.000000131 0.000000006 42 1 -0.000000742 0.000000531 -0.000000689 43 1 -0.000000119 0.000000688 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000723 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 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= 8.64D-12 DEPred=-1.86D-12 R=-4.65D+00 Trust test=-4.65D+00 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.59017731D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 -0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94745 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 -0.00000 0.00000 -0.00000 -0.00000 0.00259 D9 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D10 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D11 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10613 -0.00000 0.00000 -0.00000 -0.00000 -3.10613 D14 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D15 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13328 D16 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D17 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D18 3.10391 0.00000 0.00000 0.00000 0.00000 3.10391 D19 -0.03817 -0.00000 0.00000 -0.00000 -0.00000 -0.03817 D20 1.78261 -0.00000 0.00000 0.00000 0.00000 1.78261 D21 -0.33255 -0.00000 0.00000 0.00000 0.00000 -0.33255 D22 -2.41130 0.00000 0.00000 0.00000 0.00000 -2.41130 D23 -1.31030 0.00000 0.00000 0.00000 0.00000 -1.31030 D24 2.85773 0.00000 0.00000 0.00000 0.00000 2.85773 D25 0.77898 0.00000 0.00000 0.00000 0.00000 0.77898 D26 0.00948 -0.00000 0.00000 -0.00000 -0.00000 0.00948 D27 -3.08130 -0.00000 0.00000 -0.00000 -0.00000 -3.08130 D28 -0.00991 0.00000 0.00000 0.00000 0.00000 -0.00991 D29 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D30 1.14578 0.00000 0.00000 0.00000 0.00000 1.14578 D31 -0.96697 0.00000 0.00000 0.00000 0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 0.00000 0.00000 0.00000 0.00000 1.12297 D35 -0.92082 -0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 0.00000 0.00000 0.00000 0.00000 -3.07158 D38 1.16781 -0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 -0.00000 0.00000 -0.00000 -0.00000 -0.04701 D40 -3.12787 -0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08430 0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 -0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 -0.00000 0.00000 -0.00000 -0.00000 1.02253 D45 0.09482 -0.00000 0.00000 -0.00000 -0.00000 0.09482 D46 -3.03372 -0.00000 0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96088 -0.00000 0.00000 -0.00000 -0.00000 -1.96088 D48 1.19377 -0.00000 0.00000 -0.00000 -0.00000 1.19377 D49 2.22410 -0.00000 0.00000 -0.00000 -0.00000 2.22410 D50 -0.90444 -0.00000 0.00000 0.00000 0.00000 -0.90444 D51 -3.10619 -0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 -0.00000 0.00000 0.00000 0.00000 -0.03186 D53 -0.02331 -0.00000 0.00000 -0.00000 -0.00000 -0.02331 D54 3.05102 -0.00000 0.00000 0.00000 0.00000 3.05102 D55 0.06023 -0.00000 0.00000 -0.00000 -0.00000 0.06023 D56 -3.12382 0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 -0.00000 0.00000 -0.00000 -0.00000 -3.02156 D58 0.07757 0.00000 0.00000 0.00000 0.00000 0.07757 D59 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 0.00000 0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 -0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 -0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 0.00000 0.00000 -0.00000 -0.00000 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 -3.08219 -0.00000 0.00000 -0.00003 -0.00003 -3.08222 D80 0.05957 -0.00000 0.00000 -0.00003 -0.00003 0.05955 D81 0.07057 -0.00000 0.00000 -0.00003 -0.00003 0.07054 D82 -3.07085 -0.00000 0.00000 -0.00003 -0.00003 -3.07087 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D85 0.00256 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00000 -0.00000 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D88 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D90 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 0.00000 0.00000 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.702722D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196452 5.350187 7.723161 2 9 0 -0.349439 7.412027 1.489274 3 9 0 2.971398 10.154755 4.811134 4 8 0 2.745320 5.923761 5.047995 5 1 0 1.798631 5.737165 4.995730 6 7 0 5.143337 6.097616 1.608027 7 7 0 4.904023 8.155723 2.515010 8 7 0 4.750550 7.200111 3.456645 9 7 0 1.891742 7.720057 8.748353 10 7 0 -0.117105 9.163172 15.934884 11 6 0 5.137806 7.444177 1.428355 12 6 0 4.891393 5.983099 2.897807 13 6 0 4.430259 7.545457 4.817260 14 6 0 2.935066 7.315247 5.140264 15 6 0 2.024676 8.095435 4.133447 16 6 0 1.202128 7.392412 3.247967 17 6 0 0.435213 8.101040 2.335399 18 6 0 0.406690 9.497943 2.326271 19 6 0 1.253115 10.175412 3.178923 20 6 0 2.059718 9.487339 4.041068 21 6 0 2.584430 7.837525 6.475201 22 6 0 2.216608 7.116234 7.597411 23 6 0 1.753640 5.498227 9.345098 24 6 0 1.639257 6.840775 9.727414 25 6 0 1.264653 7.316666 11.067936 26 6 0 1.062209 6.429261 12.132870 27 6 0 0.706595 6.900057 13.386410 28 6 0 0.548776 8.276652 13.592380 29 6 0 0.751112 9.173228 12.534595 30 6 0 1.106019 8.692034 11.285535 31 6 0 0.181527 8.766094 14.884555 32 1 0 5.317185 7.915511 0.471503 33 1 0 4.802893 5.067306 3.464002 34 1 0 1.185820 6.309766 3.205638 35 1 0 -0.324367 9.998847 1.692553 36 1 0 2.602153 8.914917 6.603878 37 1 0 1.589024 4.616059 9.948806 38 1 0 1.185033 5.360338 11.995462 39 1 0 0.551851 6.208742 14.207463 40 1 0 0.628635 10.238493 12.697451 41 1 0 1.264239 9.377137 10.460275 42 1 0 4.686268 8.593314 4.959626 43 1 0 5.020474 6.926678 5.497961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042307 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829176 5.649103 5.606923 4.196914 4.774254 7 N 6.505906 5.404079 3.606016 4.007202 4.652617 8 N 5.305544 5.470406 3.705393 2.860492 3.636319 9 N 2.600030 7.603420 4.753431 4.200944 4.245317 10 N 9.344720 14.553217 11.587058 11.713736 11.622077 11 C 7.256786 5.487677 4.846003 4.597548 5.175919 12 C 5.563032 5.611784 4.974928 3.038496 3.745255 13 C 4.272396 5.825702 2.989440 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521124 16 C 5.018639 2.345366 3.633778 2.788992 2.479987 17 C 6.300566 1.344003 4.096247 4.175561 3.811059 18 C 7.038008 2.371358 3.630932 5.064755 4.817360 19 C 6.694983 3.613777 2.370029 4.878180 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800698 2.878962 2.392759 2.686601 22 C 1.770633 6.631849 4.191141 2.863748 2.974102 23 C 1.687803 8.354612 6.612338 4.430531 4.356159 24 C 2.559170 8.494008 6.076748 4.895023 4.861295 25 C 3.990340 9.714173 7.079217 6.353917 6.296956 26 C 4.679364 10.781684 8.433987 7.299579 7.208335 27 C 6.057571 11.954880 9.447633 8.639371 8.540983 28 C 6.762157 12.167150 9.300895 9.130576 9.050609 29 C 6.313046 11.238868 8.095982 8.401493 8.350947 30 C 5.004747 9.986165 6.894712 7.018372 6.983739 31 C 8.186202 13.474011 10.544457 10.555084 10.467965 32 H 8.300988 5.779271 5.417501 5.614787 6.131397 33 H 5.001400 5.995314 5.572367 2.734256 3.438094 34 H 4.727598 2.553019 4.533193 2.444446 1.976825 35 H 8.020773 2.594916 4.540035 6.106414 5.794828 36 H 3.758284 6.093418 2.210763 3.374654 3.651014 37 H 2.421034 9.118045 7.680090 5.202408 5.082694 38 H 4.390401 10.814065 8.819983 7.142775 7.036672 39 H 6.744479 12.806738 10.474551 9.422758 9.307678 40 H 7.148226 11.600377 8.227366 9.033905 8.997074 41 H 4.957534 9.324401 5.952468 6.588792 6.587581 42 H 4.934996 6.228734 2.323989 3.301758 4.061691 43 H 3.925805 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036995 0.000000 10 N 15.566911 14.363833 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800281 14.323522 13 C 3.592200 2.428422 1.439835 4.682739 12.120111 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482753 3.303575 2.947890 4.632056 12.041645 16 C 4.460832 3.850181 3.559751 5.553123 12.877649 17 C 5.168095 4.472752 4.548736 6.587306 13.652075 18 C 5.874855 4.697145 5.042509 6.827108 13.622804 19 C 5.850638 4.224814 4.600174 6.120063 12.869215 20 C 5.188315 3.491722 3.579600 5.030908 12.095722 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743593 5.842392 4.855291 1.339705 8.896607 23 C 8.468269 7.977299 6.822885 2.304714 7.768963 24 C 8.874418 8.025369 7.009409 1.339942 6.856458 25 C 10.296609 9.332823 8.372385 2.436479 5.385724 26 C 11.293268 10.499688 9.459120 3.716078 4.829116 27 C 12.611855 11.721026 10.725850 4.856804 3.506407 28 C 13.018560 11.903400 11.024834 5.057464 2.591648 29 C 12.171315 10.893763 10.114241 4.212881 3.509397 30 C 10.802087 9.572595 8.763559 2.828319 4.830575 31 C 14.422431 13.254439 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437893 33 H 2.149903 3.232512 2.133460 6.590620 14.018039 34 H 4.273091 4.208272 3.682800 5.762720 13.110044 35 H 6.717331 5.604427 6.058030 7.738756 14.268332 36 H 6.273223 4.753296 4.178666 2.555611 9.722328 37 H 9.186769 8.875796 7.669467 3.341785 7.708453 38 H 11.140491 10.560493 9.434462 4.075711 5.628158 39 H 13.410439 12.627176 11.584126 5.820761 3.487140 40 H 12.669045 11.238281 10.564773 4.851116 3.491907 41 H 10.206123 8.824234 8.120630 2.463807 5.650243 42 H 4.203646 2.493001 2.050390 4.788153 11.993891 43 H 3.979198 3.228329 2.077160 4.580772 11.845927 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769196 2.560646 1.565626 0.000000 16 C 4.336269 3.964776 3.592622 2.567064 1.398178 17 C 4.834106 4.965835 4.735894 3.838490 2.399875 18 C 5.235233 5.726547 5.119212 4.367540 2.801926 19 C 5.061122 5.558020 4.437912 3.854396 2.415104 20 C 4.524976 4.648131 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498230 1.475729 2.421499 22 C 6.833608 5.524921 3.579626 2.567754 3.604820 23 C 8.826898 7.186665 5.644179 4.730535 5.829259 24 C 9.026534 7.612852 5.691737 4.790218 5.745884 25 C 10.389375 9.037846 7.010304 6.158537 7.019349 26 C 11.499008 10.007402 8.130670 7.293086 8.227591 27 C 12.764278 11.329790 9.365498 8.552040 9.422505 28 C 13.027498 11.768287 9.623060 8.834984 9.575100 29 C 12.065706 10.962962 8.703046 7.930818 8.565214 30 C 10.722707 9.592776 7.362322 6.557843 7.235484 31 C 14.400746 13.176115 10.995094 10.229278 10.928555 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369254 4.163678 34 H 4.479265 3.732659 3.827615 2.795287 2.180165 35 H 6.035850 6.692012 6.195917 5.450901 3.885735 36 H 5.947996 5.250823 2.899896 2.193614 2.666095 37 H 9.653506 7.905126 6.556427 5.676224 6.790748 38 H 11.473035 9.843386 8.175133 7.340164 8.366423 39 H 13.633153 12.115727 10.247183 9.440241 10.354449 40 H 12.455253 11.502716 9.154353 8.424729 8.937773 41 H 10.015809 9.048019 6.724756 5.945214 6.499983 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671888 4.971233 4.254829 2.987007 22 C 4.474719 5.641984 6.060797 5.459847 4.277187 23 C 6.408363 7.592678 8.189990 7.755534 6.643751 24 C 6.517562 7.594726 7.959690 7.358780 6.286144 25 C 7.820587 8.806839 9.050458 8.391013 7.397353 26 C 8.938051 9.958836 10.296402 9.707897 8.707705 27 C 10.162481 11.119391 11.365106 10.734032 9.790832 28 C 10.402675 11.258923 11.333003 10.608557 9.745577 29 C 9.466583 10.260262 10.219292 9.422578 8.599483 30 C 8.142528 8.994675 9.022580 8.242524 7.350126 31 C 11.761752 12.569326 12.581605 11.838763 11.028554 32 H 4.991600 5.228975 5.482446 5.380887 5.081686 33 H 4.291655 5.436352 6.344413 6.226954 5.233995 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843336 3.890896 2.681399 37 H 7.263544 8.452238 9.128731 8.766445 7.671524 38 H 8.980439 10.069284 10.546034 10.045941 9.003865 39 H 11.042395 12.022491 12.328935 11.741164 10.787884 40 H 9.885435 10.581976 10.399954 9.539200 8.805975 41 H 7.480667 8.266154 8.179975 7.324988 6.469246 42 H 4.063394 5.019997 5.105653 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025743 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216392 4.264839 2.794077 29 C 6.470039 5.545691 4.968258 3.756249 2.421082 30 C 5.104429 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863204 10.017689 11.360723 33 H 4.654354 5.288861 6.638594 7.237687 8.683236 34 H 3.870426 4.582640 6.218841 6.559050 7.926903 35 H 6.000511 7.045095 9.117847 8.853712 9.880126 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941249 38 H 6.210317 4.846665 2.714176 2.746280 2.166531 39 H 8.159178 6.876608 5.058826 4.653252 3.404733 40 H 6.950264 6.187128 5.913884 4.624603 3.405423 41 H 4.471479 3.770235 4.065596 2.666618 2.148207 42 H 2.699242 3.903703 6.116554 5.923467 7.116793 43 H 2.778300 3.507890 5.245297 5.415559 6.729258 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502050 13.750764 13.965155 12.959516 11.631001 33 H 9.539231 10.890033 11.444713 10.749474 9.379867 34 H 8.928888 10.209125 10.590509 9.768205 8.424150 35 H 11.120465 12.141321 12.055464 10.926489 9.786677 36 H 6.254572 7.324995 7.311833 6.218237 4.919960 37 H 2.887105 4.220480 5.268557 5.306241 4.316679 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323002 9.471833 9.578285 8.555811 7.269460 43 H 7.741919 8.990990 9.345487 8.531627 7.206626 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863401 4.163150 0.000000 34 H 11.976613 5.207887 3.833233 0.000000 35 H 13.259129 6.136641 7.331230 4.263732 0.000000 36 H 8.628510 6.780578 5.431961 4.510083 5.818981 37 H 6.600414 10.705364 7.251569 6.964304 10.039979 38 H 4.577451 12.506207 9.271493 8.840951 11.399297 39 H 2.671262 14.638922 11.610176 11.020538 13.105556 40 H 2.674189 13.298591 11.376387 10.287850 11.048683 41 H 4.595639 10.878340 8.946762 7.876843 8.932140 42 H 10.900768 4.582655 3.831870 4.532571 6.144571 43 H 10.719469 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611538 2.214941 0.000000 39 H 8.327162 4.663532 2.452276 0.000000 40 H 6.540508 6.331600 4.959713 4.304058 0.000000 41 H 4.107975 4.799474 4.300900 4.958593 2.480097 42 H 2.674047 7.092488 8.497868 10.406828 8.890721 43 H 3.320305 6.076498 7.705942 9.815266 9.060299 41 42 43 41 H 0.000000 42 H 6.525473 0.000000 43 H 6.688693 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940778639 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000023 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2662 622. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1946 1830. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000867 0.000000098 0.000000245 2 9 -0.000001182 -0.000001343 0.000000596 3 9 -0.000001239 0.000000001 -0.000000482 4 8 0.000000071 -0.000000037 0.000000045 5 1 0.000000108 -0.000000320 0.000000288 6 7 -0.000000771 0.000000289 -0.000000509 7 7 -0.000001160 0.000000317 -0.000000684 8 7 -0.000000691 0.000000377 -0.000000537 9 7 0.000000391 0.000000108 0.000000045 10 7 0.000001595 0.000000328 0.000000344 11 6 -0.000001213 0.000000274 -0.000000673 12 6 -0.000000425 0.000000369 -0.000000445 13 6 -0.000000459 0.000000434 -0.000000511 14 6 -0.000000295 0.000000025 -0.000000134 15 6 -0.000000772 -0.000000342 -0.000000004 16 6 -0.000000801 -0.000000700 0.000000221 17 6 -0.000001205 -0.000001067 0.000000333 18 6 -0.000001608 -0.000001039 0.000000169 19 6 -0.000001590 -0.000000638 -0.000000055 20 6 -0.000001225 -0.000000340 -0.000000170 21 6 -0.000000189 0.000000080 -0.000000113 22 6 0.000000282 0.000000109 0.000000039 23 6 0.000001153 0.000000159 0.000000327 24 6 0.000000870 0.000000161 0.000000196 25 6 0.000001034 0.000000193 0.000000237 26 6 0.000001539 0.000000257 0.000000383 27 6 0.000001692 0.000000280 0.000000402 28 6 0.000001324 0.000000267 0.000000286 29 6 0.000000811 0.000000207 0.000000131 30 6 0.000000664 0.000000177 0.000000122 31 6 0.000001463 0.000000305 0.000000336 32 1 -0.000001566 0.000000218 -0.000000759 33 1 -0.000000040 0.000000400 -0.000000325 34 1 -0.000000465 -0.000000702 0.000000364 35 1 -0.000001918 -0.000001309 0.000000292 36 1 -0.000000458 0.000000090 -0.000000251 37 1 0.000001573 0.000000171 0.000000464 38 1 0.000001826 0.000000276 0.000000469 39 1 0.000002076 0.000000334 0.000000524 40 1 0.000000533 0.000000189 0.000000056 41 1 0.000000277 0.000000126 0.000000006 42 1 -0.000000742 0.000000529 -0.000000686 43 1 -0.000000133 0.000000690 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000009 Search for a local minimum. Step number 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= -8.64D-12 DEPred=-1.70D-12 R= 5.07D+00 Trust test= 5.07D+00 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.47963045D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 -0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 -0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 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2.01050 0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94745 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 -0.00000 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0.00003 0.07057 D82 -3.07087 0.00000 0.00000 0.00003 0.00003 -3.07085 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00000 0.00000 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00256 D86 -3.13376 0.00000 0.00000 0.00000 0.00000 -3.13375 D87 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.564265D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196444 5.350187 7.723160 2 9 0 -0.349438 7.412040 1.489273 3 9 0 2.971407 10.154754 4.811135 4 8 0 2.745314 5.923761 5.047993 5 1 0 1.798625 5.737168 4.995728 6 7 0 5.143334 6.097609 1.608028 7 7 0 4.904025 8.155717 2.515011 8 7 0 4.750550 7.200105 3.456646 9 7 0 1.891741 7.720058 8.748353 10 7 0 -0.117105 9.163170 15.934885 11 6 0 5.137807 7.444171 1.428356 12 6 0 4.891391 5.983093 2.897808 13 6 0 4.430259 7.545451 4.817261 14 6 0 2.935065 7.315246 5.140264 15 6 0 2.024678 8.095438 4.133447 16 6 0 1.202128 7.392419 3.247966 17 6 0 0.435215 8.101050 2.335399 18 6 0 0.406698 9.497953 2.326272 19 6 0 1.253124 10.175419 3.178924 20 6 0 2.059725 9.487341 4.041069 21 6 0 2.584430 7.837524 6.475201 22 6 0 2.216605 7.116234 7.597411 23 6 0 1.753633 5.498228 9.345097 24 6 0 1.639254 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062236 6.429263 12.132877 27 6 0 0.706622 6.900058 13.386417 28 6 0 0.548776 8.276651 13.592380 29 6 0 0.751084 9.173226 12.534588 30 6 0 1.105991 8.692032 11.285528 31 6 0 0.181528 8.766092 14.884555 32 1 0 5.317186 7.915504 0.471504 33 1 0 4.802889 5.067299 3.464002 34 1 0 1.185816 6.309773 3.205637 35 1 0 -0.324358 9.998860 1.692554 36 1 0 2.602157 8.914917 6.603879 37 1 0 1.589013 4.616060 9.948804 38 1 0 1.185084 5.360342 11.995473 39 1 0 0.551900 6.208745 14.207475 40 1 0 0.628587 10.238488 12.697440 41 1 0 1.264190 9.377134 10.460263 42 1 0 4.686272 8.593308 4.959628 43 1 0 5.020471 6.926669 5.497961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042308 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829176 5.649105 5.606923 4.196914 4.774255 7 N 6.505905 5.404079 3.606015 4.007201 4.652617 8 N 5.305544 5.470407 3.705393 2.860492 3.636319 9 N 2.600030 7.603420 4.753432 4.200944 4.245317 10 N 9.344720 14.553217 11.587060 11.713737 11.622077 11 C 7.256786 5.487677 4.846003 4.597547 5.175919 12 C 5.563032 5.611787 4.974928 3.038497 3.745256 13 C 4.272395 5.825702 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521124 16 C 5.018639 2.345366 3.633778 2.788992 2.479987 17 C 6.300567 1.344003 4.096247 4.175561 3.811059 18 C 7.038008 2.371358 3.630932 5.064755 4.817360 19 C 6.694983 3.613777 2.370029 4.878180 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800698 2.878962 2.392759 2.686601 22 C 1.770634 6.631849 4.191141 2.863748 2.974102 23 C 1.687803 8.354613 6.612339 4.430531 4.356159 24 C 2.559170 8.494009 6.076748 4.895023 4.861295 25 C 3.990339 9.714173 7.079217 6.353917 6.296956 26 C 4.679363 10.781696 8.433986 7.299579 7.208339 27 C 6.057570 11.954891 9.447632 8.639371 8.540986 28 C 6.762156 12.167150 9.300897 9.130576 9.050609 29 C 6.313046 11.238857 8.095984 8.401493 8.350943 30 C 5.004747 9.986153 6.894715 7.018372 6.983735 31 C 8.186201 13.474011 10.544459 10.555084 10.467965 32 H 8.300988 5.779270 5.417501 5.614786 6.131396 33 H 5.001400 5.995318 5.572368 2.734258 3.438096 34 H 4.727599 2.553019 4.533193 2.444446 1.976825 35 H 8.020774 2.594916 4.540035 6.106414 5.794828 36 H 3.758284 6.093418 2.210763 3.374654 3.651013 37 H 2.421034 9.118045 7.680090 5.202409 5.082694 38 H 4.390400 10.814086 8.819980 7.142775 7.036680 39 H 6.744478 12.806755 10.474550 9.422759 9.307684 40 H 7.148226 11.600359 8.227370 9.033905 8.997068 41 H 4.957533 9.324379 5.952473 6.588792 6.587573 42 H 4.934996 6.228734 2.323989 3.301758 4.061691 43 H 3.925804 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036995 0.000000 10 N 15.566911 14.363834 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800281 14.323522 13 C 3.592200 2.428422 1.439835 4.682739 12.120111 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482754 3.303575 2.947891 4.632056 12.041646 16 C 4.460834 3.850180 3.559751 5.553123 12.877649 17 C 5.168097 4.472751 4.548737 6.587306 13.652076 18 C 5.874856 4.697145 5.042509 6.827107 13.622804 19 C 5.850639 4.224814 4.600175 6.120063 12.869216 20 C 5.188316 3.491722 3.579601 5.030908 12.095723 21 C 5.767553 4.600529 3.769623 2.379251 9.926794 22 C 6.743593 5.842391 4.855291 1.339705 8.896608 23 C 8.468268 7.977298 6.822885 2.304714 7.768962 24 C 8.874418 8.025368 7.009408 1.339942 6.856458 25 C 10.296608 9.332822 8.372384 2.436479 5.385724 26 C 11.293264 10.499682 9.459114 3.716077 4.829116 27 C 12.611851 11.721021 10.725845 4.856804 3.506407 28 C 13.018560 11.903400 11.024834 5.057465 2.591648 29 C 12.171319 10.893768 10.114246 4.212882 3.509397 30 C 10.802092 9.572600 8.763564 2.828320 4.830575 31 C 14.422431 13.254440 12.406668 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590620 14.018039 34 H 4.273092 4.208271 3.682801 5.762720 13.110044 35 H 6.717333 5.604427 6.058031 7.738755 14.268332 36 H 6.273223 4.753296 4.178666 2.555611 9.722329 37 H 9.186769 8.875796 7.669467 3.341785 7.708451 38 H 11.140481 10.560483 9.434450 4.075709 5.628158 39 H 13.410432 12.627169 11.584118 5.820760 3.487140 40 H 12.669052 11.238290 10.564782 4.851117 3.491907 41 H 10.206131 8.824244 8.120641 2.463809 5.650243 42 H 4.203646 2.493001 2.050390 4.788153 11.993892 43 H 3.979198 3.228329 2.077160 4.580771 11.845928 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769197 2.560646 1.565626 0.000000 16 C 4.336269 3.964778 3.592622 2.567064 1.398178 17 C 4.834106 4.965838 4.735895 3.838490 2.399875 18 C 5.235233 5.726549 5.119212 4.367540 2.801926 19 C 5.061123 5.558022 4.437912 3.854396 2.415104 20 C 4.524976 4.648133 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498231 1.475729 2.421499 22 C 6.833608 5.524921 3.579626 2.567754 3.604819 23 C 8.826897 7.186665 5.644178 4.730534 5.829259 24 C 9.026533 7.612852 5.691737 4.790217 5.745884 25 C 10.389374 9.037845 7.010303 6.158537 7.019350 26 C 11.499003 10.007397 8.130663 7.293085 8.227595 27 C 12.764274 11.329785 9.365492 8.552040 9.422508 28 C 13.027498 11.768287 9.623060 8.834984 9.575100 29 C 12.065710 10.962966 8.703052 7.930820 8.565212 30 C 10.722711 9.592781 7.362329 6.557844 7.235480 31 C 14.400746 13.176115 10.995095 10.229279 10.928555 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369255 4.163681 34 H 4.479265 3.732661 3.827615 2.795287 2.180166 35 H 6.035850 6.692014 6.195917 5.450901 3.885735 36 H 5.947995 5.250823 2.899896 2.193614 2.666095 37 H 9.653506 7.905126 6.556427 5.676224 6.790748 38 H 11.473026 9.843376 8.175120 7.340162 8.366428 39 H 13.633147 12.115720 10.247173 9.440240 10.354454 40 H 12.455261 11.502724 9.154364 8.424731 8.937769 41 H 10.015817 9.048029 6.724770 5.945216 6.499976 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769078 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671887 4.971233 4.254829 2.987007 22 C 4.474719 5.641983 6.060796 5.459847 4.277187 23 C 6.408363 7.592679 8.189990 7.755534 6.643751 24 C 6.517563 7.594726 7.959691 7.358780 6.286144 25 C 7.820587 8.806840 9.050458 8.391014 7.397353 26 C 8.938058 9.958845 10.296411 9.707903 8.707708 27 C 10.162487 11.119399 11.365114 10.734038 9.790835 28 C 10.402675 11.258924 11.333003 10.608558 9.745578 29 C 9.466577 10.260253 10.219285 9.422574 8.599481 30 C 8.142521 8.994666 9.022571 8.242519 7.350123 31 C 11.761753 12.569326 12.581606 11.838764 11.028555 32 H 4.991599 5.228974 5.482445 5.380886 5.081685 33 H 4.291658 5.436355 6.344416 6.226956 5.233997 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843335 3.890895 2.681398 37 H 7.263544 8.452238 9.128731 8.766445 7.671524 38 H 8.980451 10.069300 10.546049 10.045951 9.003869 39 H 11.042405 12.022504 12.328948 11.741173 10.787888 40 H 9.885424 10.581962 10.399940 9.539191 8.805971 41 H 7.480653 8.266136 8.179957 7.324976 6.469240 42 H 4.063395 5.019997 5.105654 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730217 3.019367 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470041 5.545691 4.968257 3.756249 2.421082 30 C 5.104431 4.161588 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863204 10.017688 11.360723 33 H 4.654355 5.288862 6.638594 7.237687 8.683236 34 H 3.870426 4.582639 6.218842 6.559050 7.926904 35 H 6.000511 7.045094 9.117848 8.853712 9.880127 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210314 4.846663 2.714177 2.746279 2.166531 39 H 8.159176 6.876607 5.058825 4.653252 3.404733 40 H 6.950266 6.187129 5.913882 4.624603 3.405423 41 H 4.471482 3.770237 4.065595 2.666618 2.148207 42 H 2.699242 3.903703 6.116554 5.923467 7.116792 43 H 2.778300 3.507890 5.245296 5.415558 6.729257 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502045 13.750760 13.965155 12.959520 11.631005 33 H 9.539225 10.890029 11.444713 10.749479 9.379873 34 H 8.928895 10.209131 10.590509 9.768198 8.424143 35 H 11.120476 12.141331 12.055464 10.926479 9.786666 36 H 6.254570 7.324994 7.311834 6.218240 4.919962 37 H 2.887105 4.220479 5.268555 5.306239 4.316676 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322994 9.471826 9.578286 8.555819 7.269468 43 H 7.741908 8.990981 9.345487 8.531636 7.206635 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863401 4.163150 0.000000 34 H 11.976613 5.207886 3.833237 0.000000 35 H 13.259130 6.136641 7.331233 4.263732 0.000000 36 H 8.628511 6.780577 5.431961 4.510083 5.818980 37 H 6.600411 10.705364 7.251570 6.964304 10.039979 38 H 4.577451 12.506198 9.271482 8.840964 11.399315 39 H 2.671262 14.638916 11.610168 11.020549 13.105572 40 H 2.674189 13.298599 11.376395 10.287839 11.048666 41 H 4.595639 10.878348 8.946772 7.876830 8.932119 42 H 10.900769 4.582655 3.831870 4.532571 6.144571 43 H 10.719469 5.131384 2.764342 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611534 2.214942 0.000000 39 H 8.327160 4.663532 2.452276 0.000000 40 H 6.540513 6.331597 4.959713 4.304058 0.000000 41 H 4.107980 4.799472 4.300900 4.958593 2.480097 42 H 2.674047 7.092488 8.497852 10.406817 8.890734 43 H 3.320305 6.076498 7.705922 9.815252 9.060314 41 42 43 41 H 0.000000 42 H 6.525489 0.000000 43 H 6.688712 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940618186 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000022 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2497. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1710 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 981. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2668 591. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000831 0.000000102 0.000000238 2 9 -0.000001187 -0.000001351 0.000000590 3 9 -0.000001237 0.000000012 -0.000000457 4 8 0.000000066 -0.000000033 0.000000059 5 1 0.000000115 -0.000000321 0.000000291 6 7 -0.000000766 0.000000296 -0.000000520 7 7 -0.000001180 0.000000327 -0.000000692 8 7 -0.000000655 0.000000388 -0.000000557 9 7 0.000000372 0.000000138 0.000000049 10 7 0.000001592 0.000000329 0.000000346 11 6 -0.000001203 0.000000269 -0.000000652 12 6 -0.000000455 0.000000354 -0.000000442 13 6 -0.000000470 0.000000443 -0.000000514 14 6 -0.000000350 0.000000040 -0.000000156 15 6 -0.000000795 -0.000000359 -0.000000045 16 6 -0.000000754 -0.000000682 0.000000261 17 6 -0.000001185 -0.000000974 0.000000342 18 6 -0.000001614 -0.000001024 0.000000207 19 6 -0.000001644 -0.000000725 -0.000000106 20 6 -0.000001209 -0.000000363 -0.000000204 21 6 -0.000000157 0.000000072 -0.000000135 22 6 0.000000310 0.000000078 0.000000043 23 6 0.000001195 0.000000140 0.000000325 24 6 0.000000859 0.000000157 0.000000209 25 6 0.000001025 0.000000200 0.000000235 26 6 0.000001531 0.000000252 0.000000378 27 6 0.000001672 0.000000296 0.000000416 28 6 0.000001319 0.000000263 0.000000297 29 6 0.000000818 0.000000209 0.000000159 30 6 0.000000680 0.000000170 0.000000115 31 6 0.000001478 0.000000296 0.000000310 32 1 -0.000001565 0.000000217 -0.000000753 33 1 -0.000000039 0.000000396 -0.000000319 34 1 -0.000000467 -0.000000700 0.000000367 35 1 -0.000001889 -0.000001324 0.000000307 36 1 -0.000000466 0.000000101 -0.000000244 37 1 0.000001574 0.000000165 0.000000460 38 1 0.000001814 0.000000275 0.000000473 39 1 0.000002071 0.000000335 0.000000519 40 1 0.000000540 0.000000189 0.000000056 41 1 0.000000284 0.000000131 0.000000006 42 1 -0.000000742 0.000000531 -0.000000689 43 1 -0.000000120 0.000000688 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000723 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 0.000000008 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= 8.64D-12 DEPred=-1.56D-12 R=-5.52D+00 Trust test=-5.52D+00 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.38640697D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 -0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 -0.00000 0.00000 0.00000 0.00000 1.94745 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 -0.00000 0.00000 -0.00000 -0.00000 0.00259 D9 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D10 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D11 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10613 -0.00000 0.00000 -0.00000 -0.00000 -3.10613 D14 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D15 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13328 D16 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D17 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D18 3.10391 0.00000 0.00000 0.00000 0.00000 3.10391 D19 -0.03817 -0.00000 0.00000 -0.00000 -0.00000 -0.03817 D20 1.78261 -0.00000 0.00000 0.00000 0.00000 1.78261 D21 -0.33255 -0.00000 0.00000 0.00000 0.00000 -0.33255 D22 -2.41130 0.00000 0.00000 0.00000 0.00000 -2.41130 D23 -1.31030 0.00000 0.00000 0.00000 0.00000 -1.31030 D24 2.85773 0.00000 0.00000 0.00000 0.00000 2.85773 D25 0.77898 0.00000 0.00000 0.00000 0.00000 0.77898 D26 0.00948 -0.00000 0.00000 -0.00000 -0.00000 0.00948 D27 -3.08130 -0.00000 0.00000 -0.00000 -0.00000 -3.08130 D28 -0.00991 0.00000 0.00000 0.00000 0.00000 -0.00991 D29 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D30 1.14578 0.00000 0.00000 0.00000 0.00000 1.14578 D31 -0.96697 0.00000 0.00000 0.00000 0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 0.00000 0.00000 0.00000 0.00000 1.12297 D35 -0.92082 -0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 0.00000 0.00000 0.00000 0.00000 -3.07158 D38 1.16781 -0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 -0.00000 0.00000 -0.00000 -0.00000 -0.04701 D40 -3.12787 -0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08430 0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 -0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 -0.00000 0.00000 -0.00000 -0.00000 1.02253 D45 0.09482 -0.00000 0.00000 -0.00000 -0.00000 0.09482 D46 -3.03372 -0.00000 0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96088 -0.00000 0.00000 -0.00000 -0.00000 -1.96088 D48 1.19377 -0.00000 0.00000 -0.00000 -0.00000 1.19377 D49 2.22410 -0.00000 0.00000 -0.00000 -0.00000 2.22410 D50 -0.90444 -0.00000 0.00000 0.00000 0.00000 -0.90444 D51 -3.10619 -0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 -0.00000 0.00000 0.00000 0.00000 -0.03186 D53 -0.02331 -0.00000 0.00000 -0.00000 -0.00000 -0.02331 D54 3.05102 -0.00000 0.00000 0.00000 0.00000 3.05102 D55 0.06023 -0.00000 0.00000 -0.00000 -0.00000 0.06023 D56 -3.12382 0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 -0.00000 0.00000 -0.00000 -0.00000 -3.02156 D58 0.07757 0.00000 0.00000 0.00000 0.00000 0.07757 D59 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 0.00000 0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 -0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 -0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 0.00000 0.00000 -0.00000 -0.00000 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 -3.08220 -0.00000 0.00000 -0.00002 -0.00002 -3.08222 D80 0.05957 -0.00000 0.00000 -0.00002 -0.00002 0.05955 D81 0.07057 -0.00000 0.00000 -0.00003 -0.00003 0.07054 D82 -3.07085 -0.00000 0.00000 -0.00003 -0.00003 -3.07087 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D85 0.00256 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00000 -0.00000 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D88 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D90 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 0.00000 0.00000 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.471733D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196451 5.350187 7.723161 2 9 0 -0.349439 7.412028 1.489274 3 9 0 2.971398 10.154755 4.811134 4 8 0 2.745320 5.923761 5.047995 5 1 0 1.798631 5.737165 4.995730 6 7 0 5.143337 6.097616 1.608027 7 7 0 4.904023 8.155723 2.515010 8 7 0 4.750550 7.200111 3.456645 9 7 0 1.891742 7.720057 8.748353 10 7 0 -0.117105 9.163172 15.934884 11 6 0 5.137806 7.444177 1.428355 12 6 0 4.891393 5.983099 2.897807 13 6 0 4.430259 7.545456 4.817260 14 6 0 2.935066 7.315247 5.140264 15 6 0 2.024676 8.095435 4.133447 16 6 0 1.202128 7.392412 3.247966 17 6 0 0.435213 8.101040 2.335399 18 6 0 0.406691 9.497943 2.326271 19 6 0 1.253115 10.175413 3.178923 20 6 0 2.059718 9.487339 4.041068 21 6 0 2.584430 7.837525 6.475201 22 6 0 2.216608 7.116234 7.597411 23 6 0 1.753640 5.498227 9.345098 24 6 0 1.639256 6.840775 9.727413 25 6 0 1.264653 7.316666 11.067936 26 6 0 1.062210 6.429261 12.132870 27 6 0 0.706595 6.900057 13.386411 28 6 0 0.548776 8.276652 13.592380 29 6 0 0.751111 9.173228 12.534595 30 6 0 1.106018 8.692034 11.285534 31 6 0 0.181527 8.766094 14.884555 32 1 0 5.317185 7.915511 0.471503 33 1 0 4.802893 5.067306 3.464002 34 1 0 1.185820 6.309767 3.205638 35 1 0 -0.324367 9.998848 1.692553 36 1 0 2.602153 8.914917 6.603878 37 1 0 1.589024 4.616059 9.948805 38 1 0 1.185035 5.360339 11.995462 39 1 0 0.551852 6.208742 14.207463 40 1 0 0.628634 10.238492 12.697450 41 1 0 1.264237 9.377137 10.460274 42 1 0 4.686268 8.593314 4.959626 43 1 0 5.020474 6.926678 5.497961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042307 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829176 5.649103 5.606923 4.196914 4.774254 7 N 6.505906 5.404079 3.606016 4.007201 4.652617 8 N 5.305544 5.470406 3.705393 2.860492 3.636319 9 N 2.600030 7.603420 4.753431 4.200944 4.245317 10 N 9.344720 14.553217 11.587058 11.713736 11.622077 11 C 7.256786 5.487677 4.846003 4.597548 5.175919 12 C 5.563032 5.611784 4.974928 3.038496 3.745255 13 C 4.272396 5.825702 2.989440 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521124 16 C 5.018639 2.345366 3.633778 2.788992 2.479987 17 C 6.300566 1.344003 4.096247 4.175561 3.811059 18 C 7.038008 2.371358 3.630932 5.064755 4.817360 19 C 6.694983 3.613777 2.370029 4.878180 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800698 2.878962 2.392759 2.686601 22 C 1.770633 6.631849 4.191141 2.863748 2.974102 23 C 1.687803 8.354612 6.612338 4.430531 4.356159 24 C 2.559170 8.494008 6.076748 4.895023 4.861295 25 C 3.990340 9.714173 7.079217 6.353917 6.296956 26 C 4.679364 10.781685 8.433987 7.299579 7.208335 27 C 6.057571 11.954881 9.447633 8.639371 8.540983 28 C 6.762157 12.167150 9.300895 9.130576 9.050609 29 C 6.313046 11.238867 8.095982 8.401493 8.350947 30 C 5.004747 9.986165 6.894713 7.018372 6.983739 31 C 8.186202 13.474011 10.544457 10.555084 10.467965 32 H 8.300988 5.779271 5.417501 5.614787 6.131397 33 H 5.001400 5.995314 5.572367 2.734256 3.438094 34 H 4.727598 2.553019 4.533193 2.444446 1.976825 35 H 8.020773 2.594916 4.540035 6.106414 5.794828 36 H 3.758284 6.093418 2.210763 3.374654 3.651014 37 H 2.421034 9.118045 7.680090 5.202408 5.082694 38 H 4.390401 10.814066 8.819983 7.142775 7.036672 39 H 6.744479 12.806738 10.474551 9.422758 9.307678 40 H 7.148226 11.600377 8.227366 9.033905 8.997074 41 H 4.957534 9.324400 5.952468 6.588792 6.587581 42 H 4.934996 6.228734 2.323989 3.301758 4.061691 43 H 3.925805 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036995 0.000000 10 N 15.566911 14.363833 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800281 14.323522 13 C 3.592200 2.428422 1.439835 4.682739 12.120111 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482753 3.303575 2.947890 4.632056 12.041645 16 C 4.460832 3.850181 3.559751 5.553123 12.877649 17 C 5.168095 4.472752 4.548736 6.587306 13.652075 18 C 5.874855 4.697145 5.042509 6.827108 13.622804 19 C 5.850638 4.224814 4.600174 6.120063 12.869215 20 C 5.188315 3.491722 3.579600 5.030908 12.095722 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743593 5.842392 4.855291 1.339705 8.896607 23 C 8.468269 7.977299 6.822885 2.304714 7.768963 24 C 8.874418 8.025369 7.009409 1.339942 6.856458 25 C 10.296609 9.332823 8.372385 2.436479 5.385724 26 C 11.293268 10.499688 9.459120 3.716078 4.829116 27 C 12.611855 11.721026 10.725850 4.856804 3.506407 28 C 13.018560 11.903400 11.024834 5.057464 2.591648 29 C 12.171315 10.893763 10.114241 4.212881 3.509397 30 C 10.802087 9.572595 8.763559 2.828319 4.830575 31 C 14.422431 13.254439 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590620 14.018039 34 H 4.273091 4.208272 3.682800 5.762720 13.110044 35 H 6.717331 5.604427 6.058030 7.738756 14.268332 36 H 6.273223 4.753296 4.178666 2.555611 9.722328 37 H 9.186769 8.875796 7.669467 3.341785 7.708453 38 H 11.140491 10.560493 9.434461 4.075711 5.628158 39 H 13.410438 12.627176 11.584126 5.820761 3.487140 40 H 12.669045 11.238281 10.564773 4.851116 3.491907 41 H 10.206123 8.824234 8.120631 2.463807 5.650243 42 H 4.203646 2.493001 2.050390 4.788153 11.993891 43 H 3.979198 3.228329 2.077160 4.580772 11.845927 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769196 2.560646 1.565626 0.000000 16 C 4.336269 3.964776 3.592622 2.567064 1.398178 17 C 4.834106 4.965835 4.735894 3.838490 2.399875 18 C 5.235233 5.726547 5.119212 4.367540 2.801926 19 C 5.061122 5.558020 4.437912 3.854396 2.415104 20 C 4.524976 4.648131 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498230 1.475729 2.421499 22 C 6.833608 5.524921 3.579626 2.567754 3.604820 23 C 8.826898 7.186665 5.644179 4.730535 5.829259 24 C 9.026534 7.612852 5.691737 4.790218 5.745884 25 C 10.389374 9.037846 7.010304 6.158537 7.019349 26 C 11.499008 10.007402 8.130670 7.293086 8.227591 27 C 12.764278 11.329790 9.365498 8.552040 9.422505 28 C 13.027498 11.768287 9.623060 8.834984 9.575100 29 C 12.065706 10.962962 8.703046 7.930818 8.565214 30 C 10.722707 9.592776 7.362322 6.557843 7.235484 31 C 14.400746 13.176115 10.995094 10.229278 10.928555 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369254 4.163678 34 H 4.479265 3.732659 3.827615 2.795287 2.180165 35 H 6.035850 6.692012 6.195917 5.450901 3.885735 36 H 5.947996 5.250823 2.899896 2.193614 2.666095 37 H 9.653506 7.905126 6.556427 5.676224 6.790748 38 H 11.473035 9.843386 8.175133 7.340164 8.366423 39 H 13.633153 12.115727 10.247182 9.440241 10.354450 40 H 12.455253 11.502717 9.154354 8.424729 8.937773 41 H 10.015809 9.048019 6.724757 5.945214 6.499983 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671888 4.971233 4.254829 2.987007 22 C 4.474719 5.641984 6.060797 5.459847 4.277187 23 C 6.408363 7.592678 8.189990 7.755534 6.643751 24 C 6.517562 7.594726 7.959690 7.358780 6.286144 25 C 7.820587 8.806839 9.050458 8.391013 7.397353 26 C 8.938051 9.958836 10.296403 9.707898 8.707705 27 C 10.162481 11.119391 11.365106 10.734032 9.790832 28 C 10.402675 11.258923 11.333003 10.608557 9.745577 29 C 9.466582 10.260261 10.219292 9.422578 8.599483 30 C 8.142527 8.994675 9.022580 8.242524 7.350126 31 C 11.761752 12.569326 12.581605 11.838763 11.028554 32 H 4.991600 5.228975 5.482446 5.380887 5.081686 33 H 4.291655 5.436352 6.344413 6.226954 5.233995 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843335 3.890896 2.681399 37 H 7.263544 8.452238 9.128731 8.766445 7.671524 38 H 8.980439 10.069284 10.546034 10.045941 9.003865 39 H 11.042395 12.022491 12.328935 11.741165 10.787884 40 H 9.885434 10.581976 10.399953 9.539199 8.805974 41 H 7.480666 8.266154 8.179975 7.324988 6.469246 42 H 4.063394 5.019997 5.105653 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025743 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216392 4.264839 2.794077 29 C 6.470039 5.545691 4.968258 3.756249 2.421082 30 C 5.104429 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863204 10.017689 11.360723 33 H 4.654354 5.288861 6.638594 7.237687 8.683236 34 H 3.870426 4.582640 6.218841 6.559050 7.926903 35 H 6.000511 7.045095 9.117847 8.853712 9.880126 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941249 38 H 6.210317 4.846665 2.714176 2.746280 2.166531 39 H 8.159178 6.876608 5.058826 4.653252 3.404733 40 H 6.950264 6.187128 5.913884 4.624603 3.405423 41 H 4.471479 3.770235 4.065596 2.666618 2.148207 42 H 2.699242 3.903703 6.116554 5.923467 7.116792 43 H 2.778300 3.507890 5.245297 5.415559 6.729258 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502049 13.750764 13.965155 12.959516 11.631001 33 H 9.539231 10.890033 11.444713 10.749474 9.379868 34 H 8.928888 10.209125 10.590509 9.768204 8.424149 35 H 11.120466 12.141321 12.055464 10.926489 9.786677 36 H 6.254572 7.324995 7.311833 6.218238 4.919960 37 H 2.887105 4.220480 5.268557 5.306241 4.316679 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323002 9.471832 9.578285 8.555811 7.269460 43 H 7.741919 8.990990 9.345487 8.531627 7.206626 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863401 4.163150 0.000000 34 H 11.976613 5.207887 3.833233 0.000000 35 H 13.259129 6.136641 7.331230 4.263732 0.000000 36 H 8.628510 6.780578 5.431961 4.510083 5.818981 37 H 6.600413 10.705364 7.251569 6.964304 10.039979 38 H 4.577451 12.506206 9.271493 8.840951 11.399297 39 H 2.671262 14.638922 11.610176 11.020539 13.105557 40 H 2.674189 13.298592 11.376387 10.287849 11.048683 41 H 4.595639 10.878340 8.946762 7.876843 8.932139 42 H 10.900768 4.582655 3.831870 4.532571 6.144571 43 H 10.719469 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611538 2.214941 0.000000 39 H 8.327162 4.663532 2.452276 0.000000 40 H 6.540508 6.331600 4.959713 4.304058 0.000000 41 H 4.107975 4.799474 4.300900 4.958593 2.480097 42 H 2.674047 7.092488 8.497867 10.406828 8.890721 43 H 3.320305 6.076498 7.705942 9.815266 9.060299 41 42 43 41 H 0.000000 42 H 6.525473 0.000000 43 H 6.688693 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940773279 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000021 -0.000012 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2289 396. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3023 2914. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000865 0.000000099 0.000000246 2 9 -0.000001183 -0.000001343 0.000000595 3 9 -0.000001240 0.000000000 -0.000000481 4 8 0.000000070 -0.000000037 0.000000046 5 1 0.000000108 -0.000000320 0.000000288 6 7 -0.000000770 0.000000289 -0.000000509 7 7 -0.000001161 0.000000318 -0.000000684 8 7 -0.000000690 0.000000376 -0.000000538 9 7 0.000000390 0.000000108 0.000000045 10 7 0.000001595 0.000000328 0.000000344 11 6 -0.000001212 0.000000273 -0.000000672 12 6 -0.000000426 0.000000369 -0.000000446 13 6 -0.000000459 0.000000434 -0.000000511 14 6 -0.000000297 0.000000025 -0.000000133 15 6 -0.000000772 -0.000000342 -0.000000004 16 6 -0.000000799 -0.000000700 0.000000222 17 6 -0.000001205 -0.000001067 0.000000333 18 6 -0.000001610 -0.000001040 0.000000169 19 6 -0.000001590 -0.000000635 -0.000000054 20 6 -0.000001223 -0.000000341 -0.000000170 21 6 -0.000000189 0.000000079 -0.000000112 22 6 0.000000284 0.000000108 0.000000038 23 6 0.000001155 0.000000159 0.000000326 24 6 0.000000870 0.000000161 0.000000196 25 6 0.000001034 0.000000193 0.000000236 26 6 0.000001539 0.000000257 0.000000383 27 6 0.000001692 0.000000282 0.000000402 28 6 0.000001324 0.000000267 0.000000286 29 6 0.000000811 0.000000206 0.000000133 30 6 0.000000664 0.000000177 0.000000122 31 6 0.000001464 0.000000304 0.000000333 32 1 -0.000001566 0.000000218 -0.000000759 33 1 -0.000000040 0.000000400 -0.000000325 34 1 -0.000000466 -0.000000702 0.000000364 35 1 -0.000001918 -0.000001309 0.000000292 36 1 -0.000000459 0.000000090 -0.000000251 37 1 0.000001573 0.000000171 0.000000463 38 1 0.000001826 0.000000277 0.000000469 39 1 0.000002076 0.000000334 0.000000524 40 1 0.000000533 0.000000189 0.000000056 41 1 0.000000277 0.000000126 0.000000007 42 1 -0.000000742 0.000000529 -0.000000686 43 1 -0.000000132 0.000000690 -0.000000582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000008 Search for a local minimum. Step number 146 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -2.73D-12 DEPred=-1.47D-12 R= 1.85D+00 Trust test= 1.85D+00 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.31309224D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 -0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 -0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 -0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94745 0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 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0.00003 0.00003 0.07057 D82 -3.07087 0.00000 0.00000 0.00002 0.00002 -3.07085 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00000 0.00000 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00256 D86 -3.13376 0.00000 0.00000 0.00000 0.00000 -3.13375 D87 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.357966D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196444 5.350187 7.723160 2 9 0 -0.349438 7.412040 1.489273 3 9 0 2.971407 10.154754 4.811135 4 8 0 2.745314 5.923761 5.047993 5 1 0 1.798626 5.737168 4.995728 6 7 0 5.143334 6.097609 1.608028 7 7 0 4.904024 8.155717 2.515011 8 7 0 4.750550 7.200105 3.456645 9 7 0 1.891741 7.720058 8.748353 10 7 0 -0.117105 9.163170 15.934885 11 6 0 5.137807 7.444171 1.428356 12 6 0 4.891391 5.983093 2.897808 13 6 0 4.430259 7.545451 4.817261 14 6 0 2.935065 7.315246 5.140264 15 6 0 2.024678 8.095438 4.133447 16 6 0 1.202128 7.392418 3.247966 17 6 0 0.435215 8.101049 2.335399 18 6 0 0.406697 9.497952 2.326272 19 6 0 1.253124 10.175419 3.178924 20 6 0 2.059724 9.487341 4.041069 21 6 0 2.584430 7.837524 6.475201 22 6 0 2.216605 7.116234 7.597411 23 6 0 1.753633 5.498228 9.345097 24 6 0 1.639254 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062235 6.429263 12.132876 27 6 0 0.706621 6.900058 13.386417 28 6 0 0.548776 8.276651 13.592380 29 6 0 0.751085 9.173226 12.534589 30 6 0 1.105992 8.692033 11.285528 31 6 0 0.181528 8.766092 14.884555 32 1 0 5.317186 7.915504 0.471504 33 1 0 4.802889 5.067300 3.464002 34 1 0 1.185816 6.309772 3.205637 35 1 0 -0.324359 9.998859 1.692554 36 1 0 2.602157 8.914917 6.603879 37 1 0 1.589013 4.616060 9.948804 38 1 0 1.185082 5.360342 11.995472 39 1 0 0.551898 6.208745 14.207474 40 1 0 0.628589 10.238489 12.697440 41 1 0 1.264192 9.377134 10.460263 42 1 0 4.686271 8.593308 4.959628 43 1 0 5.020471 6.926670 5.497961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042308 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829176 5.649105 5.606923 4.196914 4.774255 7 N 6.505905 5.404079 3.606015 4.007201 4.652617 8 N 5.305544 5.470407 3.705393 2.860492 3.636319 9 N 2.600030 7.603420 4.753431 4.200944 4.245317 10 N 9.344720 14.553217 11.587060 11.713737 11.622077 11 C 7.256786 5.487677 4.846003 4.597547 5.175919 12 C 5.563032 5.611787 4.974928 3.038497 3.745256 13 C 4.272395 5.825702 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521124 16 C 5.018639 2.345366 3.633778 2.788992 2.479987 17 C 6.300567 1.344003 4.096247 4.175561 3.811059 18 C 7.038008 2.371358 3.630932 5.064755 4.817360 19 C 6.694983 3.613777 2.370029 4.878180 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800698 2.878962 2.392759 2.686601 22 C 1.770634 6.631849 4.191141 2.863748 2.974102 23 C 1.687803 8.354612 6.612339 4.430531 4.356159 24 C 2.559170 8.494009 6.076748 4.895023 4.861295 25 C 3.990339 9.714173 7.079217 6.353917 6.296956 26 C 4.679363 10.781695 8.433986 7.299579 7.208339 27 C 6.057570 11.954890 9.447632 8.639371 8.540986 28 C 6.762156 12.167150 9.300897 9.130576 9.050609 29 C 6.313046 11.238858 8.095984 8.401493 8.350944 30 C 5.004747 9.986154 6.894715 7.018372 6.983735 31 C 8.186201 13.474011 10.544459 10.555084 10.467965 32 H 8.300988 5.779270 5.417501 5.614786 6.131396 33 H 5.001400 5.995318 5.572368 2.734258 3.438096 34 H 4.727599 2.553019 4.533193 2.444446 1.976825 35 H 8.020774 2.594916 4.540035 6.106414 5.794828 36 H 3.758284 6.093418 2.210763 3.374654 3.651013 37 H 2.421034 9.118045 7.680090 5.202409 5.082694 38 H 4.390400 10.814085 8.819980 7.142775 7.036679 39 H 6.744478 12.806754 10.474550 9.422759 9.307684 40 H 7.148226 11.600360 8.227370 9.033905 8.997069 41 H 4.957533 9.324380 5.952472 6.588792 6.587573 42 H 4.934996 6.228734 2.323989 3.301758 4.061691 43 H 3.925804 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036995 0.000000 10 N 15.566911 14.363834 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800281 14.323522 13 C 3.592200 2.428422 1.439835 4.682739 12.120111 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482754 3.303575 2.947891 4.632056 12.041645 16 C 4.460834 3.850180 3.559751 5.553123 12.877649 17 C 5.168097 4.472751 4.548737 6.587306 13.652076 18 C 5.874856 4.697145 5.042509 6.827107 13.622804 19 C 5.850639 4.224814 4.600175 6.120063 12.869216 20 C 5.188316 3.491722 3.579601 5.030908 12.095723 21 C 5.767553 4.600529 3.769623 2.379251 9.926794 22 C 6.743593 5.842391 4.855291 1.339705 8.896608 23 C 8.468268 7.977298 6.822885 2.304714 7.768962 24 C 8.874418 8.025368 7.009408 1.339942 6.856458 25 C 10.296608 9.332822 8.372384 2.436479 5.385724 26 C 11.293264 10.499682 9.459115 3.716077 4.829116 27 C 12.611851 11.721021 10.725845 4.856804 3.506407 28 C 13.018560 11.903400 11.024834 5.057465 2.591648 29 C 12.171319 10.893767 10.114246 4.212882 3.509397 30 C 10.802092 9.572599 8.763564 2.828320 4.830575 31 C 14.422431 13.254440 12.406668 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590620 14.018039 34 H 4.273092 4.208271 3.682801 5.762720 13.110044 35 H 6.717333 5.604427 6.058031 7.738755 14.268332 36 H 6.273223 4.753296 4.178666 2.555611 9.722329 37 H 9.186769 8.875796 7.669467 3.341785 7.708451 38 H 11.140482 10.560483 9.434451 4.075710 5.628158 39 H 13.410432 12.627169 11.584118 5.820760 3.487140 40 H 12.669052 11.238290 10.564782 4.851117 3.491907 41 H 10.206131 8.824244 8.120641 2.463809 5.650243 42 H 4.203646 2.493001 2.050390 4.788153 11.993892 43 H 3.979198 3.228329 2.077160 4.580771 11.845928 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769197 2.560646 1.565626 0.000000 16 C 4.336269 3.964778 3.592622 2.567064 1.398178 17 C 4.834106 4.965837 4.735895 3.838490 2.399875 18 C 5.235233 5.726549 5.119212 4.367540 2.801926 19 C 5.061123 5.558021 4.437912 3.854396 2.415104 20 C 4.524976 4.648133 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498231 1.475729 2.421499 22 C 6.833608 5.524921 3.579626 2.567754 3.604819 23 C 8.826897 7.186665 5.644178 4.730534 5.829259 24 C 9.026533 7.612852 5.691737 4.790217 5.745884 25 C 10.389374 9.037845 7.010303 6.158537 7.019350 26 C 11.499004 10.007397 8.130664 7.293085 8.227594 27 C 12.764274 11.329786 9.365492 8.552040 9.422508 28 C 13.027498 11.768287 9.623060 8.834984 9.575100 29 C 12.065710 10.962966 8.703052 7.930819 8.565212 30 C 10.722711 9.592781 7.362329 6.557844 7.235481 31 C 14.400746 13.176115 10.995095 10.229279 10.928555 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369255 4.163681 34 H 4.479265 3.732661 3.827615 2.795287 2.180166 35 H 6.035850 6.692014 6.195917 5.450901 3.885735 36 H 5.947995 5.250823 2.899896 2.193614 2.666095 37 H 9.653506 7.905126 6.556427 5.676224 6.790748 38 H 11.473026 9.843376 8.175121 7.340162 8.366428 39 H 13.633147 12.115720 10.247174 9.440240 10.354454 40 H 12.455261 11.502724 9.154364 8.424731 8.937769 41 H 10.015817 9.048028 6.724769 5.945216 6.499976 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769078 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671887 4.971233 4.254829 2.987007 22 C 4.474719 5.641983 6.060796 5.459847 4.277187 23 C 6.408363 7.592679 8.189990 7.755534 6.643751 24 C 6.517563 7.594726 7.959691 7.358780 6.286144 25 C 7.820587 8.806840 9.050458 8.391014 7.397353 26 C 8.938057 9.958844 10.296411 9.707903 8.707708 27 C 10.162486 11.119399 11.365114 10.734037 9.790835 28 C 10.402675 11.258924 11.333003 10.608558 9.745578 29 C 9.466577 10.260254 10.219285 9.422574 8.599481 30 C 8.142521 8.994666 9.022572 8.242519 7.350123 31 C 11.761753 12.569326 12.581606 11.838764 11.028555 32 H 4.991599 5.228974 5.482445 5.380886 5.081685 33 H 4.291658 5.436355 6.344416 6.226956 5.233997 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843335 3.890896 2.681398 37 H 7.263544 8.452238 9.128731 8.766445 7.671524 38 H 8.980451 10.069299 10.546049 10.045950 9.003869 39 H 11.042405 12.022504 12.328947 11.741173 10.787888 40 H 9.885425 10.581963 10.399940 9.539191 8.805971 41 H 7.480654 8.266137 8.179958 7.324977 6.469240 42 H 4.063395 5.019997 5.105654 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730217 3.019367 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470041 5.545691 4.968257 3.756249 2.421082 30 C 5.104431 4.161588 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863204 10.017688 11.360723 33 H 4.654355 5.288862 6.638594 7.237687 8.683236 34 H 3.870426 4.582639 6.218842 6.559050 7.926904 35 H 6.000511 7.045094 9.117847 8.853712 9.880126 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210314 4.846663 2.714177 2.746280 2.166531 39 H 8.159176 6.876607 5.058825 4.653252 3.404733 40 H 6.950266 6.187129 5.913882 4.624603 3.405423 41 H 4.471482 3.770237 4.065595 2.666618 2.148207 42 H 2.699242 3.903703 6.116554 5.923467 7.116792 43 H 2.778300 3.507890 5.245296 5.415558 6.729257 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502045 13.750761 13.965155 12.959520 11.631005 33 H 9.539225 10.890029 11.444713 10.749478 9.379872 34 H 8.928895 10.209131 10.590509 9.768199 8.424143 35 H 11.120476 12.141330 12.055464 10.926480 9.786667 36 H 6.254570 7.324994 7.311834 6.218240 4.919962 37 H 2.887105 4.220479 5.268555 5.306239 4.316676 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322994 9.471826 9.578286 8.555818 7.269468 43 H 7.741909 8.990981 9.345487 8.531635 7.206635 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863401 4.163150 0.000000 34 H 11.976613 5.207886 3.833237 0.000000 35 H 13.259130 6.136641 7.331233 4.263732 0.000000 36 H 8.628511 6.780577 5.431961 4.510083 5.818980 37 H 6.600411 10.705364 7.251570 6.964304 10.039979 38 H 4.577451 12.506198 9.271483 8.840963 11.399315 39 H 2.671262 14.638916 11.610168 11.020548 13.105572 40 H 2.674189 13.298598 11.376395 10.287840 11.048667 41 H 4.595639 10.878347 8.946772 7.876831 8.932119 42 H 10.900769 4.582655 3.831870 4.532571 6.144571 43 H 10.719469 5.131384 2.764342 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611534 2.214942 0.000000 39 H 8.327160 4.663532 2.452276 0.000000 40 H 6.540512 6.331597 4.959713 4.304058 0.000000 41 H 4.107980 4.799472 4.300900 4.958593 2.480097 42 H 2.674047 7.092488 8.497853 10.406817 8.890734 43 H 3.320305 6.076498 7.705923 9.815252 9.060313 41 42 43 41 H 0.000000 42 H 6.525489 0.000000 43 H 6.688711 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940636947 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000021 0.000012 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 70. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3170 525. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 70. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2837 1371. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000833 0.000000101 0.000000237 2 9 -0.000001186 -0.000001350 0.000000591 3 9 -0.000001237 0.000000012 -0.000000458 4 8 0.000000067 -0.000000033 0.000000059 5 1 0.000000115 -0.000000321 0.000000291 6 7 -0.000000766 0.000000296 -0.000000519 7 7 -0.000001179 0.000000326 -0.000000692 8 7 -0.000000657 0.000000388 -0.000000556 9 7 0.000000372 0.000000138 0.000000048 10 7 0.000001592 0.000000329 0.000000346 11 6 -0.000001204 0.000000270 -0.000000653 12 6 -0.000000453 0.000000354 -0.000000442 13 6 -0.000000470 0.000000442 -0.000000514 14 6 -0.000000347 0.000000039 -0.000000156 15 6 -0.000000795 -0.000000358 -0.000000045 16 6 -0.000000756 -0.000000683 0.000000260 17 6 -0.000001185 -0.000000975 0.000000342 18 6 -0.000001613 -0.000001023 0.000000207 19 6 -0.000001644 -0.000000728 -0.000000105 20 6 -0.000001210 -0.000000361 -0.000000203 21 6 -0.000000157 0.000000073 -0.000000135 22 6 0.000000309 0.000000078 0.000000043 23 6 0.000001194 0.000000140 0.000000326 24 6 0.000000860 0.000000156 0.000000210 25 6 0.000001025 0.000000200 0.000000235 26 6 0.000001532 0.000000252 0.000000378 27 6 0.000001673 0.000000295 0.000000415 28 6 0.000001319 0.000000263 0.000000297 29 6 0.000000818 0.000000209 0.000000158 30 6 0.000000680 0.000000170 0.000000115 31 6 0.000001478 0.000000297 0.000000313 32 1 -0.000001565 0.000000217 -0.000000753 33 1 -0.000000039 0.000000396 -0.000000319 34 1 -0.000000467 -0.000000700 0.000000367 35 1 -0.000001890 -0.000001324 0.000000307 36 1 -0.000000466 0.000000101 -0.000000244 37 1 0.000001574 0.000000164 0.000000460 38 1 0.000001815 0.000000275 0.000000473 39 1 0.000002072 0.000000335 0.000000519 40 1 0.000000540 0.000000190 0.000000056 41 1 0.000000284 0.000000131 0.000000006 42 1 -0.000000742 0.000000531 -0.000000688 43 1 -0.000000120 0.000000688 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000008 Search for a local minimum. Step number 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= -1.77D-11 DEPred=-1.36D-12 R= 1.31D+01 Trust test= 1.31D+01 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.23300064D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 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2.09331 A64 2.09611 0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 -0.00000 0.00000 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D27 -3.08130 -0.00000 0.00000 -0.00000 -0.00000 -3.08130 D28 -0.00991 0.00000 0.00000 0.00000 0.00000 -0.00991 D29 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D30 1.14578 0.00000 0.00000 0.00000 0.00000 1.14578 D31 -0.96697 0.00000 0.00000 0.00000 0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 0.00000 0.00000 0.00000 0.00000 1.12297 D35 -0.92082 -0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 0.00000 0.00000 0.00000 0.00000 -3.07158 D38 1.16781 -0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 -0.00000 0.00000 -0.00000 -0.00000 -0.04701 D40 -3.12787 -0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08430 0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 -0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 -0.00000 0.00000 -0.00000 -0.00000 1.02253 D45 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-3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 -0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 -0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 0.00000 0.00000 -0.00000 -0.00000 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 -3.08220 -0.00000 0.00000 -0.00002 -0.00002 -3.08222 D80 0.05957 -0.00000 0.00000 -0.00002 -0.00002 0.05955 D81 0.07057 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-0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.285718D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196451 5.350187 7.723161 2 9 0 -0.349439 7.412028 1.489274 3 9 0 2.971398 10.154755 4.811134 4 8 0 2.745319 5.923761 5.047995 5 1 0 1.798631 5.737165 4.995730 6 7 0 5.143336 6.097615 1.608027 7 7 0 4.904023 8.155723 2.515010 8 7 0 4.750550 7.200111 3.456645 9 7 0 1.891742 7.720057 8.748353 10 7 0 -0.117105 9.163172 15.934884 11 6 0 5.137806 7.444177 1.428355 12 6 0 4.891393 5.983099 2.897807 13 6 0 4.430259 7.545456 4.817260 14 6 0 2.935066 7.315247 5.140264 15 6 0 2.024676 8.095436 4.133447 16 6 0 1.202128 7.392413 3.247966 17 6 0 0.435213 8.101041 2.335399 18 6 0 0.406691 9.497943 2.326271 19 6 0 1.253115 10.175413 3.178923 20 6 0 2.059718 9.487339 4.041068 21 6 0 2.584430 7.837525 6.475201 22 6 0 2.216608 7.116234 7.597411 23 6 0 1.753639 5.498227 9.345098 24 6 0 1.639256 6.840776 9.727413 25 6 0 1.264653 7.316666 11.067936 26 6 0 1.062210 6.429262 12.132871 27 6 0 0.706596 6.900057 13.386411 28 6 0 0.548776 8.276652 13.592380 29 6 0 0.751110 9.173228 12.534594 30 6 0 1.106017 8.692034 11.285534 31 6 0 0.181527 8.766094 14.884555 32 1 0 5.317185 7.915510 0.471503 33 1 0 4.802893 5.067305 3.464002 34 1 0 1.185820 6.309767 3.205638 35 1 0 -0.324367 9.998848 1.692554 36 1 0 2.602153 8.914917 6.603878 37 1 0 1.589024 4.616059 9.948805 38 1 0 1.185036 5.360339 11.995462 39 1 0 0.551854 6.208742 14.207463 40 1 0 0.628633 10.238492 12.697450 41 1 0 1.264236 9.377137 10.460274 42 1 0 4.686268 8.593314 4.959626 43 1 0 5.020474 6.926677 5.497961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042307 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829176 5.649103 5.606923 4.196914 4.774254 7 N 6.505906 5.404079 3.606016 4.007201 4.652617 8 N 5.305544 5.470406 3.705393 2.860492 3.636319 9 N 2.600030 7.603420 4.753431 4.200944 4.245317 10 N 9.344720 14.553217 11.587058 11.713736 11.622077 11 C 7.256786 5.487677 4.846003 4.597548 5.175919 12 C 5.563032 5.611784 4.974928 3.038496 3.745255 13 C 4.272396 5.825702 2.989440 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521124 16 C 5.018639 2.345366 3.633778 2.788992 2.479987 17 C 6.300566 1.344003 4.096247 4.175561 3.811059 18 C 7.038008 2.371358 3.630932 5.064755 4.817360 19 C 6.694983 3.613777 2.370029 4.878180 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800698 2.878962 2.392759 2.686601 22 C 1.770633 6.631849 4.191141 2.863748 2.974102 23 C 1.687803 8.354612 6.612338 4.430531 4.356159 24 C 2.559170 8.494008 6.076748 4.895023 4.861295 25 C 3.990340 9.714173 7.079217 6.353917 6.296956 26 C 4.679364 10.781685 8.433987 7.299579 7.208335 27 C 6.057571 11.954881 9.447633 8.639371 8.540983 28 C 6.762157 12.167150 9.300895 9.130576 9.050609 29 C 6.313046 11.238867 8.095982 8.401493 8.350947 30 C 5.004747 9.986164 6.894713 7.018372 6.983739 31 C 8.186202 13.474011 10.544457 10.555084 10.467965 32 H 8.300988 5.779271 5.417501 5.614787 6.131397 33 H 5.001400 5.995314 5.572367 2.734256 3.438094 34 H 4.727598 2.553019 4.533193 2.444446 1.976825 35 H 8.020773 2.594916 4.540035 6.106414 5.794828 36 H 3.758284 6.093418 2.210763 3.374654 3.651014 37 H 2.421034 9.118045 7.680090 5.202408 5.082694 38 H 4.390401 10.814066 8.819983 7.142775 7.036672 39 H 6.744479 12.806739 10.474551 9.422758 9.307678 40 H 7.148226 11.600376 8.227366 9.033905 8.997074 41 H 4.957534 9.324400 5.952468 6.588792 6.587580 42 H 4.934996 6.228734 2.323989 3.301758 4.061691 43 H 3.925805 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036995 0.000000 10 N 15.566911 14.363833 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800281 14.323522 13 C 3.592200 2.428422 1.439835 4.682739 12.120111 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482753 3.303575 2.947890 4.632056 12.041645 16 C 4.460832 3.850181 3.559751 5.553123 12.877649 17 C 5.168095 4.472752 4.548736 6.587306 13.652075 18 C 5.874855 4.697145 5.042509 6.827107 13.622804 19 C 5.850638 4.224814 4.600174 6.120063 12.869215 20 C 5.188315 3.491722 3.579600 5.030908 12.095722 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743593 5.842392 4.855291 1.339705 8.896607 23 C 8.468269 7.977299 6.822885 2.304714 7.768963 24 C 8.874418 8.025369 7.009409 1.339942 6.856458 25 C 10.296609 9.332823 8.372385 2.436479 5.385724 26 C 11.293268 10.499687 9.459120 3.716078 4.829116 27 C 12.611855 11.721026 10.725849 4.856804 3.506407 28 C 13.018560 11.903400 11.024834 5.057464 2.591648 29 C 12.171315 10.893763 10.114241 4.212881 3.509397 30 C 10.802088 9.572595 8.763559 2.828319 4.830575 31 C 14.422431 13.254439 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590620 14.018039 34 H 4.273091 4.208272 3.682800 5.762720 13.110044 35 H 6.717331 5.604427 6.058030 7.738755 14.268332 36 H 6.273223 4.753296 4.178666 2.555611 9.722328 37 H 9.186769 8.875796 7.669467 3.341785 7.708453 38 H 11.140490 10.560493 9.434461 4.075711 5.628158 39 H 13.410438 12.627176 11.584125 5.820761 3.487140 40 H 12.669045 11.238282 10.564774 4.851116 3.491907 41 H 10.206123 8.824235 8.120631 2.463807 5.650243 42 H 4.203646 2.493001 2.050390 4.788153 11.993891 43 H 3.979198 3.228329 2.077160 4.580772 11.845927 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769196 2.560646 1.565626 0.000000 16 C 4.336269 3.964776 3.592622 2.567064 1.398178 17 C 4.834106 4.965835 4.735894 3.838490 2.399875 18 C 5.235233 5.726547 5.119212 4.367540 2.801926 19 C 5.061122 5.558020 4.437912 3.854396 2.415104 20 C 4.524976 4.648131 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498230 1.475729 2.421499 22 C 6.833608 5.524921 3.579626 2.567754 3.604820 23 C 8.826898 7.186665 5.644179 4.730535 5.829259 24 C 9.026534 7.612852 5.691737 4.790218 5.745884 25 C 10.389374 9.037846 7.010304 6.158537 7.019349 26 C 11.499008 10.007402 8.130670 7.293086 8.227591 27 C 12.764277 11.329790 9.365497 8.552040 9.422505 28 C 13.027498 11.768287 9.623060 8.834984 9.575100 29 C 12.065706 10.962962 8.703047 7.930818 8.565214 30 C 10.722707 9.592777 7.362322 6.557843 7.235483 31 C 14.400746 13.176115 10.995094 10.229278 10.928555 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369254 4.163678 34 H 4.479265 3.732659 3.827615 2.795287 2.180165 35 H 6.035850 6.692012 6.195917 5.450901 3.885735 36 H 5.947996 5.250823 2.899896 2.193614 2.666095 37 H 9.653506 7.905126 6.556427 5.676224 6.790748 38 H 11.473035 9.843386 8.175133 7.340164 8.366423 39 H 13.633153 12.115727 10.247182 9.440241 10.354450 40 H 12.455254 11.502717 9.154354 8.424729 8.937773 41 H 10.015809 9.048020 6.724757 5.945214 6.499982 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671888 4.971233 4.254829 2.987007 22 C 4.474719 5.641984 6.060797 5.459847 4.277187 23 C 6.408363 7.592678 8.189990 7.755534 6.643751 24 C 6.517562 7.594726 7.959690 7.358780 6.286144 25 C 7.820587 8.806839 9.050458 8.391013 7.397353 26 C 8.938051 9.958836 10.296403 9.707898 8.707705 27 C 10.162481 11.119391 11.365106 10.734032 9.790832 28 C 10.402675 11.258923 11.333003 10.608557 9.745577 29 C 9.466582 10.260261 10.219292 9.422578 8.599483 30 C 8.142527 8.994674 9.022580 8.242524 7.350125 31 C 11.761752 12.569326 12.581605 11.838763 11.028554 32 H 4.991600 5.228975 5.482446 5.380887 5.081686 33 H 4.291655 5.436352 6.344413 6.226954 5.233995 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843335 3.890896 2.681399 37 H 7.263544 8.452238 9.128731 8.766445 7.671524 38 H 8.980440 10.069285 10.546035 10.045942 9.003865 39 H 11.042396 12.022491 12.328935 11.741165 10.787884 40 H 9.885434 10.581975 10.399953 9.539199 8.805974 41 H 7.480666 8.266153 8.179974 7.324988 6.469246 42 H 4.063394 5.019997 5.105653 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025743 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216392 4.264839 2.794077 29 C 6.470039 5.545691 4.968258 3.756249 2.421082 30 C 5.104429 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863204 10.017689 11.360723 33 H 4.654354 5.288861 6.638594 7.237687 8.683236 34 H 3.870426 4.582640 6.218841 6.559050 7.926903 35 H 6.000511 7.045095 9.117847 8.853712 9.880126 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941249 38 H 6.210317 4.846665 2.714176 2.746280 2.166531 39 H 8.159177 6.876608 5.058826 4.653252 3.404733 40 H 6.950264 6.187128 5.913883 4.624603 3.405423 41 H 4.471479 3.770235 4.065596 2.666618 2.148207 42 H 2.699242 3.903703 6.116554 5.923467 7.116792 43 H 2.778300 3.507890 5.245297 5.415559 6.729258 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502049 13.750764 13.965155 12.959516 11.631001 33 H 9.539230 10.890033 11.444713 10.749474 9.379868 34 H 8.928888 10.209125 10.590509 9.768204 8.424149 35 H 11.120466 12.141321 12.055464 10.926488 9.786677 36 H 6.254572 7.324995 7.311833 6.218238 4.919960 37 H 2.887105 4.220480 5.268557 5.306241 4.316678 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323001 9.471832 9.578285 8.555811 7.269460 43 H 7.741919 8.990990 9.345487 8.531628 7.206626 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863401 4.163150 0.000000 34 H 11.976613 5.207887 3.833234 0.000000 35 H 13.259129 6.136641 7.331230 4.263732 0.000000 36 H 8.628510 6.780578 5.431961 4.510083 5.818981 37 H 6.600413 10.705364 7.251569 6.964304 10.039979 38 H 4.577451 12.506206 9.271493 8.840952 11.399298 39 H 2.671262 14.638922 11.610176 11.020539 13.105557 40 H 2.674189 13.298592 11.376387 10.287849 11.048682 41 H 4.595639 10.878340 8.946763 7.876843 8.932139 42 H 10.900768 4.582655 3.831870 4.532571 6.144571 43 H 10.719469 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611538 2.214941 0.000000 39 H 8.327161 4.663532 2.452276 0.000000 40 H 6.540509 6.331600 4.959713 4.304058 0.000000 41 H 4.107975 4.799474 4.300900 4.958593 2.480097 42 H 2.674047 7.092488 8.497867 10.406827 8.890722 43 H 3.320305 6.076498 7.705941 9.815265 9.060300 41 42 43 41 H 0.000000 42 H 6.525474 0.000000 43 H 6.688694 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940771598 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000020 -0.000012 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1710 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1710 222. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 3 cycles NFock= 3 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 0.000000834 0.000000106 0.000000351 2 9 -0.000001199 -0.000001369 0.000000568 3 9 -0.000001235 0.000000020 -0.000000465 4 8 0.000000049 -0.000000048 0.000000046 5 1 0.000000127 -0.000000318 0.000000280 6 7 -0.000000771 0.000000291 -0.000000496 7 7 -0.000001159 0.000000333 -0.000000680 8 7 -0.000000694 0.000000360 -0.000000528 9 7 0.000000389 -0.000000036 0.000000075 10 7 0.000001603 0.000000317 0.000000315 11 6 -0.000001211 0.000000257 -0.000000683 12 6 -0.000000427 0.000000368 -0.000000456 13 6 -0.000000448 0.000000448 -0.000000498 14 6 -0.000000337 0.000000036 -0.000000061 15 6 -0.000000706 -0.000000432 0.000000056 16 6 -0.000000782 -0.000000700 0.000000230 17 6 -0.000001252 -0.000001161 0.000000317 18 6 -0.000001729 -0.000001259 0.000000044 19 6 -0.000001555 -0.000000051 -0.000000021 20 6 -0.000001117 -0.000000563 -0.000000081 21 6 -0.000000224 0.000000047 -0.000000027 22 6 0.000000299 0.000000177 0.000000018 23 6 0.000001173 0.000000200 0.000000253 24 6 0.000000884 0.000000234 0.000000116 25 6 0.000001038 0.000000169 0.000000229 26 6 0.000001558 0.000000280 0.000000310 27 6 0.000001711 0.000000175 0.000000374 28 6 0.000001339 0.000000244 0.000000230 29 6 0.000000826 0.000000265 0.000000041 30 6 0.000000672 0.000000122 0.000000096 31 6 0.000001414 0.000000370 0.000000508 32 1 -0.000001566 0.000000222 -0.000000761 33 1 -0.000000040 0.000000407 -0.000000328 34 1 -0.000000469 -0.000000701 0.000000362 35 1 -0.000001940 -0.000001269 0.000000263 36 1 -0.000000456 0.000000047 -0.000000265 37 1 0.000001585 0.000000228 0.000000423 38 1 0.000001829 0.000000308 0.000000488 39 1 0.000002081 0.000000338 0.000000547 40 1 0.000000517 0.000000201 0.000000070 41 1 0.000000261 0.000000118 0.000000029 42 1 -0.000000742 0.000000521 -0.000000693 43 1 -0.000000137 0.000000698 -0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000054 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= -1.64D-11 DEPred=-1.29D-12 R= 1.27D+01 Trust test= 1.27D+01 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-2.45089435D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95860 R22 2.78872 -0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 -0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 -0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 -0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 -0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A40 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05595 A41 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94746 A50 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 -0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00001 -0.00001 3.13407 D5 -2.86982 0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D9 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D10 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D11 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10613 0.00000 0.00000 -0.00000 -0.00000 -3.10613 D14 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D15 -3.13328 -0.00000 0.00000 -0.00000 -0.00000 -3.13328 D16 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D17 -3.13540 -0.00000 0.00000 -0.00000 -0.00000 -3.13540 D18 3.10391 -0.00000 0.00000 0.00000 0.00000 3.10391 D19 -0.03817 0.00000 0.00000 0.00000 0.00000 -0.03817 D20 1.78261 0.00000 0.00000 -0.00000 -0.00000 1.78261 D21 -0.33255 0.00000 0.00000 -0.00000 -0.00000 -0.33255 D22 -2.41130 -0.00000 0.00000 -0.00000 -0.00000 -2.41130 D23 -1.31030 0.00000 0.00000 -0.00000 -0.00000 -1.31030 D24 2.85773 -0.00000 0.00000 -0.00000 -0.00000 2.85773 D25 0.77898 -0.00000 0.00000 -0.00000 -0.00000 0.77898 D26 0.00948 0.00000 0.00000 0.00000 0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 -0.00000 -0.00000 -3.07158 D38 1.16781 0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04701 D40 -3.12787 0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08430 -0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 -0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 0.00000 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-3.13955 D63 -3.10828 0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09826 0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 -0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 0.00000 0.00000 -0.00000 -0.00000 -3.11445 D73 -3.06971 0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01430 0.00000 0.00000 -0.00000 -0.00000 0.01430 D75 0.00585 -0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 0.00001 0.00001 -3.12783 D78 0.00313 0.00000 0.00000 0.00000 0.00000 0.00314 D79 -3.08222 0.00000 0.00000 0.00006 0.00006 -3.08216 D80 0.05955 0.00000 0.00000 0.00006 0.00006 0.05961 D81 0.07054 0.00000 0.00000 0.00007 0.00007 0.07061 D82 -3.07087 0.00000 0.00000 0.00007 0.00007 -3.07081 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00001 0.00001 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00257 D86 -3.13376 0.00000 0.00000 0.00001 0.00001 -3.13375 D87 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14042 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00001 -0.00001 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.080425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196431 5.350187 7.723157 2 9 0 -0.349433 7.412060 1.489264 3 9 0 2.971417 10.154753 4.811139 4 8 0 2.745302 5.923761 5.047991 5 1 0 1.798612 5.737173 4.995724 6 7 0 5.143332 6.097597 1.608032 7 7 0 4.904029 8.155706 2.515015 8 7 0 4.750548 7.200095 3.456649 9 7 0 1.891738 7.720059 8.748353 10 7 0 -0.117099 9.163165 15.934889 11 6 0 5.137810 7.444159 1.428360 12 6 0 4.891385 5.983083 2.897811 13 6 0 4.430256 7.545442 4.817264 14 6 0 2.935060 7.315245 5.140263 15 6 0 2.024679 8.095443 4.133445 16 6 0 1.202129 7.392428 3.247961 17 6 0 0.435222 8.101064 2.335393 18 6 0 0.406712 9.497968 2.326267 19 6 0 1.253139 10.175430 3.178922 20 6 0 2.059733 9.487346 4.041069 21 6 0 2.584426 7.837525 6.475200 22 6 0 2.216598 7.116235 7.597409 23 6 0 1.753623 5.498229 9.345094 24 6 0 1.639250 6.840778 9.727412 25 6 0 1.264651 7.316667 11.067936 26 6 0 1.062280 6.429266 12.132887 27 6 0 0.706668 6.900059 13.386428 28 6 0 0.548779 8.276649 13.592382 29 6 0 0.751043 9.173222 12.534580 30 6 0 1.105948 8.692030 11.285519 31 6 0 0.181532 8.766088 14.884559 32 1 0 5.317194 7.915492 0.471508 33 1 0 4.802877 5.067289 3.464006 34 1 0 1.185812 6.309783 3.205630 35 1 0 -0.324340 9.998879 1.692547 36 1 0 2.602157 8.914917 6.603878 37 1 0 1.588996 4.616062 9.948801 38 1 0 1.185165 5.360348 11.995491 39 1 0 0.551982 6.208748 14.207494 40 1 0 0.628511 10.238481 12.697424 41 1 0 1.264113 9.377129 10.460246 42 1 0 4.686274 8.593298 4.959631 43 1 0 5.020464 6.926658 5.497965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042312 0.000000 3 F 5.671358 5.439233 0.000000 4 O 2.790476 4.945398 4.243644 0.000000 5 H 2.783327 4.440113 4.574336 0.966317 0.000000 6 N 6.829173 5.649104 5.606926 4.196914 4.774255 7 N 6.505903 5.404076 3.606018 4.007200 4.652616 8 N 5.305541 5.470405 3.705395 2.860491 3.636319 9 N 2.600030 7.603426 4.753430 4.200944 4.245319 10 N 9.344719 14.553228 11.587062 11.713736 11.622078 11 C 7.256783 5.487675 4.846006 4.597547 5.175918 12 C 5.563029 5.611787 4.974930 3.038497 3.745257 13 C 4.272392 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522384 3.618717 2.365658 2.464121 2.521124 16 C 5.018642 2.345366 3.633778 2.788992 2.479987 17 C 6.300570 1.344003 4.096247 4.175561 3.811060 18 C 7.038011 2.371358 3.630932 5.064755 4.817360 19 C 6.694986 3.613778 2.370029 4.878182 4.826637 20 C 5.540085 4.077082 1.367336 3.766037 3.878575 21 C 2.809765 5.800699 2.878960 2.392759 2.686602 22 C 1.770634 6.631852 4.191139 2.863748 2.974103 23 C 1.687802 8.354619 6.612337 4.430530 4.356162 24 C 2.559169 8.494016 6.076746 4.895023 4.861297 25 C 3.990339 9.714182 7.079216 6.353916 6.296958 26 C 4.679362 10.781722 8.433982 7.299578 7.208348 27 C 6.057569 11.954916 9.447630 8.639370 8.540993 28 C 6.762155 12.167160 9.300897 9.130575 9.050611 29 C 6.313045 11.238850 8.095988 8.401492 8.350939 30 C 5.004746 9.986144 6.894718 7.018372 6.983730 31 C 8.186200 13.474021 10.544460 10.555084 10.467967 32 H 8.300985 5.779267 5.417504 5.614785 6.131395 33 H 5.001396 5.995319 5.572370 2.734259 3.438097 34 H 4.727602 2.553019 4.533193 2.444446 1.976826 35 H 8.020777 2.594916 4.540035 6.106414 5.794828 36 H 3.758283 6.093418 2.210761 3.374653 3.651013 37 H 2.421034 9.118052 7.680088 5.202408 5.082696 38 H 4.390398 10.814126 8.819973 7.142773 7.036693 39 H 6.744477 12.806791 10.474546 9.422758 9.307695 40 H 7.148225 11.600340 8.227376 9.033905 8.997061 41 H 4.957533 9.324352 5.952478 6.588791 6.587562 42 H 4.934993 6.228733 2.323990 3.301758 4.061691 43 H 3.925799 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011830 6.936728 6.036993 0.000000 10 N 15.566909 14.363834 13.537138 7.600282 0.000000 11 C 1.358507 1.319762 2.079302 8.012203 15.524446 12 C 1.319137 2.206125 1.346571 6.800279 14.323520 13 C 3.592200 2.428422 1.439835 4.682737 12.120110 14 C 4.340022 3.387498 2.478672 3.777659 11.369012 15 C 4.482755 3.303574 2.947891 4.632058 12.041650 16 C 4.460833 3.850178 3.559750 5.553127 12.877656 17 C 5.168097 4.472749 4.548736 6.587311 13.652085 18 C 5.874857 4.697143 5.042509 6.827112 13.622814 19 C 5.850642 4.224814 4.600176 6.120066 12.869224 20 C 5.188318 3.491723 3.579602 5.030909 12.095728 21 C 5.767553 4.600529 3.769623 2.379251 9.926795 22 C 6.743592 5.842390 4.855289 1.339705 8.896608 23 C 8.468265 7.977295 6.822881 2.304714 7.768961 24 C 8.874415 8.025366 7.009405 1.339941 6.856458 25 C 10.296605 9.332820 8.372381 2.436479 5.385724 26 C 11.293253 10.499671 9.459102 3.716076 4.829116 27 C 12.611842 11.721012 10.725834 4.856803 3.506408 28 C 13.018557 11.903399 11.024832 5.057465 2.591649 29 C 12.171324 10.893775 10.114253 4.212883 3.509397 30 C 10.802097 9.572607 8.763571 2.828322 4.830575 31 C 14.422429 13.254440 12.406666 6.455386 1.161914 32 H 2.150966 2.098648 3.121529 8.959804 16.437894 33 H 2.149903 3.232512 2.133460 6.590618 14.018035 34 H 4.273091 4.208268 3.682799 5.762724 13.110050 35 H 6.717334 5.604425 6.058030 7.738760 14.268345 36 H 6.273224 4.753296 4.178666 2.555611 9.722332 37 H 9.186766 8.875793 7.669464 3.341785 7.708448 38 H 11.140463 10.560464 9.434429 4.075707 5.628159 39 H 13.410417 12.627155 11.584101 5.820759 3.487140 40 H 12.669062 11.238304 10.564795 4.851119 3.491907 41 H 10.206143 8.824260 8.120657 2.463813 5.650243 42 H 4.203646 2.493001 2.050390 4.788151 11.993891 43 H 3.979198 3.228329 2.077160 4.580768 11.845923 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260438 1.546910 0.000000 15 C 4.175313 3.769198 2.560646 1.565626 0.000000 16 C 4.336267 3.964779 3.592621 2.567064 1.398178 17 C 4.834105 4.965838 4.735894 3.838489 2.399875 18 C 5.235233 5.726550 5.119212 4.367539 2.801926 19 C 5.061124 5.558024 4.437913 3.854397 2.415105 20 C 4.524978 4.648134 3.161147 2.586977 1.395406 21 C 5.669665 4.643137 2.498230 1.475729 2.421499 22 C 6.833607 5.524920 3.579624 2.567754 3.604820 23 C 8.826894 7.186661 5.644174 4.730533 5.829261 24 C 9.026530 7.612848 5.691733 4.790217 5.745886 25 C 10.389372 9.037842 7.010300 6.158537 7.019352 26 C 11.498993 10.007384 8.130649 7.293082 8.227602 27 C 12.764265 11.329774 9.365480 8.552038 9.422515 28 C 13.027497 11.768284 9.623058 8.834984 9.575104 29 C 12.065716 10.962971 8.703060 7.930822 8.565211 30 C 10.722718 9.592787 7.362337 6.557847 7.235478 31 C 14.400746 13.176113 10.995093 10.229279 10.928559 32 H 1.081618 3.130889 4.450751 5.275616 4.927759 33 H 3.147307 1.080318 2.848051 3.369256 4.163682 34 H 4.479262 3.732660 3.827614 2.795287 2.180166 35 H 6.035849 6.692015 6.195917 5.450901 3.885736 36 H 5.947996 5.250824 2.899896 2.193614 2.666094 37 H 9.653503 7.905123 6.556424 5.676223 6.790749 38 H 11.473008 9.843355 8.175096 7.340156 8.366438 39 H 13.633134 12.115703 10.247155 9.440237 10.354464 40 H 12.455273 11.502735 9.154379 8.424735 8.937765 41 H 10.015831 9.048042 6.724789 5.945220 6.499969 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769078 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784325 2.384014 1.379281 0.000000 20 C 2.398580 2.733156 2.381835 1.366510 0.000000 21 C 3.538917 4.671888 4.971233 4.254830 2.987007 22 C 4.474722 5.641986 6.060799 5.459849 4.277187 23 C 6.408368 7.592684 8.189995 7.755538 6.643752 24 C 6.517567 7.594732 7.959696 7.358784 6.286146 25 C 7.820592 8.806847 9.050465 8.391019 7.397356 26 C 8.938073 9.958865 10.296431 9.707917 8.707714 27 C 10.162501 11.119419 11.365134 10.734051 9.790842 28 C 10.402681 11.258931 11.333012 10.608565 9.745581 29 C 9.466573 10.260248 10.219280 9.422572 8.599481 30 C 8.142515 8.994658 9.022564 8.242515 7.350122 31 C 11.761759 12.569335 12.581616 11.838771 11.028559 32 H 4.991597 5.228972 5.482444 5.380888 5.081687 33 H 4.291659 5.436356 6.344417 6.226959 5.233999 34 H 1.083596 2.128236 3.397764 3.866326 3.399795 35 H 3.397500 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843335 3.890895 2.681397 37 H 7.263548 8.452243 9.128736 8.766449 7.671525 38 H 8.980474 10.069331 10.546079 10.045970 9.003877 39 H 11.042425 12.022532 12.328975 11.741192 10.787897 40 H 9.885414 10.581947 10.399926 9.539183 8.805969 41 H 7.480637 8.266114 8.179936 7.324963 6.469234 42 H 4.063394 5.019996 5.105653 4.178574 2.922635 43 H 4.456360 5.692586 6.161007 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794579 2.426251 0.000000 24 C 3.530402 2.223987 1.400601 0.000000 25 C 4.806904 3.604294 2.552252 1.470986 0.000000 26 C 6.025740 4.730215 3.019366 2.507697 1.400912 27 C 7.222873 5.986599 4.403819 3.776457 2.420808 28 C 7.415589 6.329920 5.216389 4.264839 2.794077 29 C 6.470044 5.545692 4.968255 3.756248 2.421081 30 C 5.104433 4.161589 3.792768 2.477749 1.401482 31 C 8.795080 7.743776 6.620879 5.694553 4.223811 32 H 6.596849 7.812232 9.863201 10.017686 11.360721 33 H 4.654355 5.288860 6.638589 7.237683 8.683231 34 H 3.870427 4.582642 6.218846 6.559055 7.926909 35 H 6.000512 7.045098 9.117854 8.853719 9.880135 36 H 1.085194 2.090697 4.461842 3.871137 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941246 38 H 6.210309 4.846660 2.714177 2.746279 2.166531 39 H 8.159173 6.876605 5.058825 4.653252 3.404733 40 H 6.950271 6.187131 5.913881 4.624603 3.405423 41 H 4.471487 3.770239 4.065594 2.666619 2.148207 42 H 2.699242 3.903702 6.116550 5.923463 7.116789 43 H 2.778300 3.507887 5.245290 5.415552 6.729251 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715933 2.449945 1.429735 2.452040 3.716600 32 H 12.502036 13.750753 13.965155 12.959526 11.631011 33 H 9.539211 10.890016 11.444709 10.749482 9.379877 34 H 8.928911 10.209146 10.590514 9.768194 8.424137 35 H 11.120501 12.141356 12.055475 10.926474 9.786659 36 H 6.254568 7.324992 7.311835 6.218245 4.919967 37 H 2.887104 4.220477 5.268551 5.306235 4.316673 38 H 1.084695 2.129408 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409747 3.874469 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322978 9.471812 9.578284 8.555829 7.269480 43 H 7.741887 8.990962 9.345482 8.531645 7.206646 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863397 4.163150 0.000000 34 H 11.976619 5.207882 3.833237 0.000000 35 H 13.259142 6.136639 7.331234 4.263732 0.000000 36 H 8.628513 6.780578 5.431962 4.510083 5.818980 37 H 6.600408 10.705361 7.251566 6.964309 10.039985 38 H 4.577451 12.506182 9.271460 8.840988 11.399352 39 H 2.671262 14.638905 11.610150 11.020570 13.105607 40 H 2.674190 13.298610 11.376404 10.287828 11.048649 41 H 4.595639 10.878360 8.946784 7.876814 8.932094 42 H 10.900768 4.582655 3.831870 4.532570 6.144571 43 H 10.719464 5.131384 2.764342 4.509976 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540320 0.000000 38 H 6.611528 2.214945 0.000000 39 H 8.327157 4.663531 2.452277 0.000000 40 H 6.540520 6.331592 4.959713 4.304059 0.000000 41 H 4.107989 4.799467 4.300900 4.958593 2.480097 42 H 2.674048 7.092485 8.497826 10.406797 8.890754 43 H 3.320305 6.076492 7.705886 9.815224 9.060333 41 42 43 41 H 0.000000 42 H 6.525514 0.000000 43 H 6.688738 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169518 0.0584899 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940200646 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000056 0.000033 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3069. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2433 2039. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3069. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2293 1842. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000827 0.000000089 0.000000144 2 9 -0.000001163 -0.000001326 0.000000616 3 9 -0.000001284 -0.000000016 -0.000000490 4 8 0.000000101 -0.000000035 0.000000064 5 1 0.000000090 -0.000000319 0.000000298 6 7 -0.000000762 0.000000299 -0.000000534 7 7 -0.000001196 0.000000321 -0.000000708 8 7 -0.000000622 0.000000412 -0.000000572 9 7 0.000000365 0.000000259 0.000000003 10 7 0.000001588 0.000000331 0.000000352 11 6 -0.000001201 0.000000290 -0.000000625 12 6 -0.000000480 0.000000341 -0.000000427 13 6 -0.000000492 0.000000422 -0.000000542 14 6 -0.000000353 0.000000065 -0.000000186 15 6 -0.000000859 -0.000000307 -0.000000127 16 6 -0.000000759 -0.000000654 0.000000265 17 6 -0.000001140 -0.000000835 0.000000364 18 6 -0.000001524 -0.000000901 0.000000332 19 6 -0.000001733 -0.000001196 -0.000000178 20 6 -0.000001208 -0.000000199 -0.000000255 21 6 -0.000000101 0.000000090 -0.000000252 22 6 0.000000316 0.000000016 0.000000086 23 6 0.000001217 0.000000097 0.000000368 24 6 0.000000834 0.000000109 0.000000302 25 6 0.000001018 0.000000226 0.000000238 26 6 0.000001513 0.000000251 0.000000433 27 6 0.000001649 0.000000384 0.000000445 28 6 0.000001314 0.000000265 0.000000314 29 6 0.000000808 0.000000164 0.000000242 30 6 0.000000680 0.000000193 0.000000136 31 6 0.000001514 0.000000257 0.000000207 32 1 -0.000001564 0.000000215 -0.000000751 33 1 -0.000000038 0.000000382 -0.000000310 34 1 -0.000000465 -0.000000705 0.000000369 35 1 -0.000001848 -0.000001355 0.000000345 36 1 -0.000000477 0.000000144 -0.000000225 37 1 0.000001562 0.000000100 0.000000499 38 1 0.000001804 0.000000240 0.000000465 39 1 0.000002065 0.000000337 0.000000503 40 1 0.000000553 0.000000180 0.000000051 41 1 0.000000301 0.000000145 -0.000000014 42 1 -0.000000741 0.000000545 -0.000000686 43 1 -0.000000105 0.000000681 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000051 Search for a local minimum. Step number 149 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 5.18D-11 DEPred=-1.08D-11 R=-4.80D+00 Trust test=-4.80D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.53177458D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95860 0.00000 0.00000 0.00000 0.00000 2.95860 R22 2.78872 0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 -0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10009 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05595 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 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2.09331 A64 2.09611 0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13407 -0.00000 0.00000 0.00001 0.00001 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.09482 D46 -3.03372 -0.00000 0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96087 -0.00000 0.00000 -0.00000 -0.00000 -1.96088 D48 1.19377 -0.00000 0.00000 -0.00000 -0.00000 1.19377 D49 2.22411 -0.00000 0.00000 -0.00000 -0.00000 2.22410 D50 -0.90444 -0.00000 0.00000 -0.00000 -0.00000 -0.90444 D51 -3.10619 -0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 -0.00000 0.00000 -0.00000 -0.00000 -0.03186 D53 -0.02331 -0.00000 0.00000 -0.00000 -0.00000 -0.02331 D54 3.05102 -0.00000 0.00000 0.00000 0.00000 3.05102 D55 0.06023 -0.00000 0.00000 -0.00000 -0.00000 0.06023 D56 -3.12382 0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 -0.00000 0.00000 -0.00000 -0.00000 -3.02156 D58 0.07757 0.00000 0.00000 0.00000 0.00000 0.07757 D59 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 -0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12783 0.00000 0.00000 -0.00001 -0.00001 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00001 -0.00001 0.00313 D79 -3.08216 -0.00000 0.00000 -0.00008 -0.00008 -3.08223 D80 0.05961 -0.00000 0.00000 -0.00008 -0.00008 0.05954 D81 0.07061 -0.00000 0.00000 -0.00008 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-3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.504427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196455 5.350187 7.723162 2 9 0 -0.349437 7.412021 1.489272 3 9 0 2.971392 10.154756 4.811133 4 8 0 2.745321 5.923762 5.047995 5 1 0 1.798633 5.737164 4.995730 6 7 0 5.143337 6.097618 1.608028 7 7 0 4.904023 8.155726 2.515010 8 7 0 4.750550 7.200114 3.456645 9 7 0 1.891741 7.720057 8.748354 10 7 0 -0.117104 9.163173 15.934885 11 6 0 5.137807 7.444180 1.428356 12 6 0 4.891394 5.983102 2.897808 13 6 0 4.430257 7.545460 4.817260 14 6 0 2.935065 7.315248 5.140264 15 6 0 2.024674 8.095434 4.133446 16 6 0 1.202129 7.392409 3.247965 17 6 0 0.435213 8.101036 2.335397 18 6 0 0.406688 9.497938 2.326269 19 6 0 1.253110 10.175410 3.178921 20 6 0 2.059714 9.487338 4.041067 21 6 0 2.584428 7.837525 6.475201 22 6 0 2.216608 7.116234 7.597412 23 6 0 1.753643 5.498227 9.345099 24 6 0 1.639257 6.840775 9.727414 25 6 0 1.264653 7.316665 11.067937 26 6 0 1.062197 6.429260 12.132868 27 6 0 0.706583 6.900056 13.386408 28 6 0 0.548777 8.276652 13.592381 29 6 0 0.751125 9.173229 12.534598 30 6 0 1.106031 8.692035 11.285538 31 6 0 0.181529 8.766094 14.884556 32 1 0 5.317186 7.915513 0.471504 33 1 0 4.802893 5.067309 3.464003 34 1 0 1.185823 6.309763 3.205637 35 1 0 -0.324370 9.998841 1.692550 36 1 0 2.602150 8.914918 6.603878 37 1 0 1.589030 4.616058 9.948807 38 1 0 1.185010 5.360336 11.995457 39 1 0 0.551830 6.208741 14.207458 40 1 0 0.628658 10.238494 12.697456 41 1 0 1.264261 9.377138 10.460280 42 1 0 4.686265 8.593318 4.959626 43 1 0 5.020474 6.926683 5.497961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042308 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790476 4.945397 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829175 5.649100 5.606924 4.196913 4.774254 7 N 6.505906 5.404079 3.606017 4.007202 4.652618 8 N 5.305544 5.470405 3.705394 2.860492 3.636319 9 N 2.600030 7.603422 4.753431 4.200944 4.245317 10 N 9.344721 14.553221 11.587057 11.713736 11.622078 11 C 7.256786 5.487676 4.846004 4.597548 5.175919 12 C 5.563031 5.611781 4.974928 3.038495 3.745254 13 C 4.272395 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522384 3.618717 2.365658 2.464121 2.521124 16 C 5.018639 2.345366 3.633778 2.788992 2.479987 17 C 6.300567 1.344003 4.096247 4.175561 3.811059 18 C 7.038008 2.371358 3.630932 5.064755 4.817360 19 C 6.694983 3.613777 2.370029 4.878181 4.826636 20 C 5.540085 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800699 2.878961 2.392759 2.686602 22 C 1.770633 6.631851 4.191140 2.863748 2.974102 23 C 1.687803 8.354614 6.612338 4.430531 4.356159 24 C 2.559170 8.494010 6.076748 4.895023 4.861295 25 C 3.990340 9.714175 7.079216 6.353916 6.296956 26 C 4.679364 10.781682 8.433987 7.299579 7.208333 27 C 6.057571 11.954879 9.447633 8.639371 8.540981 28 C 6.762157 12.167153 9.300894 9.130576 9.050610 29 C 6.313046 11.238876 8.095980 8.401493 8.350949 30 C 5.004747 9.986173 6.894711 7.018372 6.983741 31 C 8.186202 13.474014 10.544456 10.555084 10.467966 32 H 8.300988 5.779271 5.417503 5.614787 6.131398 33 H 5.001398 5.995310 5.572367 2.734255 3.438092 34 H 4.727599 2.553019 4.533193 2.444446 1.976826 35 H 8.020774 2.594916 4.540035 6.106414 5.794828 36 H 3.758283 6.093419 2.210762 3.374653 3.651014 37 H 2.421033 9.118047 7.680090 5.202408 5.082694 38 H 4.390402 10.814058 8.819984 7.142775 7.036669 39 H 6.744479 12.806733 10.474551 9.422758 9.307676 40 H 7.148227 11.600389 8.227363 9.033905 8.997078 41 H 4.957534 9.324414 5.952466 6.588792 6.587585 42 H 4.934996 6.228733 2.323990 3.301758 4.061691 43 H 3.925804 6.718711 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936729 6.036995 0.000000 10 N 15.566910 14.363832 13.537138 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524445 12 C 1.319137 2.206125 1.346571 6.800280 14.323521 13 C 3.592200 2.428422 1.439835 4.682739 12.120110 14 C 4.340021 3.387500 2.478672 3.777659 11.369010 15 C 4.482752 3.303576 2.947890 4.632057 12.041646 16 C 4.460830 3.850181 3.559750 5.553124 12.877651 17 C 5.168093 4.472752 4.548735 6.587308 13.652078 18 C 5.874853 4.697146 5.042508 6.827109 13.622806 19 C 5.850637 4.224815 4.600174 6.120064 12.869216 20 C 5.188314 3.491723 3.579600 5.030909 12.095723 21 C 5.767553 4.600530 3.769623 2.379251 9.926793 22 C 6.743592 5.842392 4.855290 1.339705 8.896607 23 C 8.468268 7.977299 6.822885 2.304714 7.768964 24 C 8.874417 8.025369 7.009408 1.339942 6.856459 25 C 10.296608 9.332823 8.372384 2.436479 5.385724 26 C 11.293270 10.499690 9.459122 3.716078 4.829116 27 C 12.611856 11.721028 10.725851 4.856804 3.506407 28 C 13.018559 11.903399 11.024833 5.057464 2.591648 29 C 12.171312 10.893760 10.114238 4.212880 3.509397 30 C 10.802085 9.572592 8.763555 2.828318 4.830575 31 C 14.422430 13.254439 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437892 33 H 2.149903 3.232512 2.133460 6.590618 14.018037 34 H 4.273088 4.208272 3.682799 5.762721 13.110046 35 H 6.717329 5.604427 6.058029 7.738758 14.268335 36 H 6.273223 4.753297 4.178666 2.555611 9.722328 37 H 9.186768 8.875796 7.669466 3.341785 7.708455 38 H 11.140494 10.560498 9.434466 4.075712 5.628157 39 H 13.410441 12.627179 11.584129 5.820761 3.487140 40 H 12.669041 11.238277 10.564768 4.851115 3.491907 41 H 10.206118 8.824230 8.120625 2.463806 5.650243 42 H 4.203646 2.493000 2.050390 4.788153 11.993890 43 H 3.979199 3.228328 2.077160 4.580771 11.845926 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260436 1.546910 0.000000 15 C 4.175313 3.769194 2.560645 1.565626 0.000000 16 C 4.336268 3.964774 3.592621 2.567064 1.398178 17 C 4.834105 4.965833 4.735894 3.838490 2.399874 18 C 5.235233 5.726545 5.119212 4.367540 2.801926 19 C 5.061123 5.558019 4.437912 3.854396 2.415104 20 C 4.524976 4.648130 3.161146 2.586977 1.395405 21 C 5.669666 4.643136 2.498230 1.475729 2.421500 22 C 6.833608 5.524920 3.579626 2.567754 3.604821 23 C 8.826897 7.186664 5.644178 4.730534 5.829260 24 C 9.026534 7.612852 5.691737 4.790218 5.745885 25 C 10.389374 9.037845 7.010303 6.158537 7.019350 26 C 11.499010 10.007404 8.130673 7.293087 8.227591 27 C 12.764279 11.329791 9.365500 8.552041 9.422505 28 C 13.027498 11.768286 9.623059 8.834984 9.575101 29 C 12.065704 10.962958 8.703043 7.930817 8.565216 30 C 10.722705 9.592773 7.362318 6.557842 7.235486 31 C 14.400745 13.176114 10.995093 10.229278 10.928556 32 H 1.081618 3.130889 4.450751 5.275618 4.927760 33 H 3.147307 1.080318 2.848051 3.369253 4.163676 34 H 4.479264 3.732656 3.827614 2.795287 2.180165 35 H 6.035849 6.692010 6.195916 5.450901 3.885735 36 H 5.947996 5.250822 2.899896 2.193614 2.666096 37 H 9.653505 7.905124 6.556427 5.676223 6.790748 38 H 11.473039 9.843390 8.175139 7.340166 8.366422 39 H 13.633156 12.115730 10.247186 9.440242 10.354448 40 H 12.455250 11.502712 9.154348 8.424728 8.937776 41 H 10.015805 9.048014 6.724749 5.945212 6.499987 42 H 3.740892 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769080 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538917 4.671888 4.971234 4.254830 2.987008 22 C 4.474721 5.641985 6.060798 5.459848 4.277188 23 C 6.408364 7.592680 8.189991 7.755535 6.643752 24 C 6.517564 7.594728 7.959692 7.358781 6.286145 25 C 7.820588 8.806841 9.050460 8.391015 7.397354 26 C 8.938050 9.958834 10.296400 9.707896 8.707705 27 C 10.162480 11.119390 11.365105 10.734031 9.790832 28 C 10.402677 11.258926 11.333005 10.608558 9.745578 29 C 9.466587 10.260268 10.219299 9.422582 8.599485 30 C 8.142533 8.994681 9.022586 8.242528 7.350128 31 C 11.761754 12.569329 12.581608 11.838764 11.028555 32 H 4.991600 5.228975 5.482446 5.380887 5.081686 33 H 4.291651 5.436348 6.344410 6.226952 5.233994 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855713 4.843336 3.890897 2.681399 37 H 7.263545 8.452240 9.128733 8.766446 7.671525 38 H 8.980435 10.069279 10.546029 10.045938 9.003864 39 H 11.042393 12.022487 12.328931 11.741162 10.787883 40 H 9.885441 10.581985 10.399963 9.539205 8.805977 41 H 7.480675 8.266165 8.179986 7.324995 6.469250 42 H 4.063394 5.019996 5.105653 4.178574 2.922634 43 H 4.456360 5.692586 6.161007 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025744 4.730218 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403821 3.776458 2.420808 28 C 7.415588 6.329920 5.216392 4.264839 2.794077 29 C 6.470039 5.545690 4.968258 3.756249 2.421082 30 C 5.104428 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620882 5.694553 4.223811 32 H 6.596850 7.812234 9.863204 10.017689 11.360723 33 H 4.654353 5.288860 6.638592 7.237686 8.683235 34 H 3.870427 4.582641 6.218843 6.559051 7.926905 35 H 6.000512 7.045096 9.117849 8.853714 9.880128 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210319 4.846666 2.714176 2.746281 2.166531 39 H 8.159178 6.876608 5.058826 4.653253 3.404733 40 H 6.950263 6.187128 5.913884 4.624603 3.405423 41 H 4.471477 3.770235 4.065597 2.666618 2.148207 42 H 2.699242 3.903703 6.116554 5.923467 7.116792 43 H 2.778300 3.507889 5.245296 5.415559 6.729257 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502051 13.750766 13.965155 12.959514 11.630999 33 H 9.539232 10.890034 11.444712 10.749470 9.379864 34 H 8.928886 10.209124 10.590511 9.768209 8.424155 35 H 11.120463 12.141320 12.055467 10.926497 9.786685 36 H 6.254572 7.324995 7.311832 6.218236 4.919958 37 H 2.887106 4.220481 5.268558 5.306243 4.316680 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323005 9.471835 9.578285 8.555807 7.269455 43 H 7.741923 8.990993 9.345486 8.531622 7.206620 31 32 33 34 35 31 C 0.000000 32 H 15.324311 0.000000 33 H 12.863400 4.163150 0.000000 34 H 11.976615 5.207886 3.833229 0.000000 35 H 13.259133 6.136641 7.331227 4.263732 0.000000 36 H 8.628509 6.780578 5.431960 4.510084 5.818982 37 H 6.600415 10.705364 7.251567 6.964305 10.039981 38 H 4.577450 12.506210 9.271497 8.840947 11.399291 39 H 2.671262 14.638925 11.610178 11.020536 13.105552 40 H 2.674189 13.298588 11.376382 10.287857 11.048695 41 H 4.595639 10.878336 8.946757 7.876851 8.932153 42 H 10.900767 4.582654 3.831871 4.532570 6.144570 43 H 10.719467 5.131384 2.764344 4.509976 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611540 2.214940 0.000000 39 H 8.327162 4.663532 2.452276 0.000000 40 H 6.540506 6.331601 4.959713 4.304058 0.000000 41 H 4.107972 4.799475 4.300900 4.958592 2.480097 42 H 2.674047 7.092488 8.497874 10.406832 8.890714 43 H 3.320305 6.076497 7.705950 9.815271 9.060291 41 42 43 41 H 0.000000 42 H 6.525464 0.000000 43 H 6.688683 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940722003 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000067 -0.000039 0.000021 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3260. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3204 1059. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3260. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1938 1812. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000917 0.000000091 0.000000202 2 9 -0.000001174 -0.000001326 0.000000617 3 9 -0.000001191 0.000000012 -0.000000470 4 8 0.000000066 -0.000000031 0.000000035 5 1 0.000000102 -0.000000325 0.000000288 6 7 -0.000000773 0.000000277 -0.000000515 7 7 -0.000001141 0.000000297 -0.000000675 8 7 -0.000000723 0.000000387 -0.000000530 9 7 0.000000411 0.000000143 0.000000027 10 7 0.000001599 0.000000327 0.000000342 11 6 -0.000001222 0.000000282 -0.000000677 12 6 -0.000000395 0.000000382 -0.000000450 13 6 -0.000000454 0.000000430 -0.000000508 14 6 -0.000000233 0.000000002 -0.000000167 15 6 -0.000000781 -0.000000318 0.000000011 16 6 -0.000000839 -0.000000721 0.000000187 17 6 -0.000001196 -0.000001082 0.000000332 18 6 -0.000001552 -0.000000949 0.000000187 19 6 -0.000001576 -0.000000821 -0.000000052 20 6 -0.000001337 -0.000000249 -0.000000194 21 6 -0.000000210 0.000000094 -0.000000105 22 6 0.000000248 0.000000120 0.000000047 23 6 0.000001102 0.000000149 0.000000374 24 6 0.000000877 0.000000140 0.000000196 25 6 0.000001037 0.000000192 0.000000247 26 6 0.000001543 0.000000241 0.000000398 27 6 0.000001707 0.000000253 0.000000392 28 6 0.000001327 0.000000273 0.000000282 29 6 0.000000809 0.000000219 0.000000103 30 6 0.000000653 0.000000205 0.000000116 31 6 0.000001444 0.000000321 0.000000376 32 1 -0.000001568 0.000000214 -0.000000760 33 1 -0.000000041 0.000000404 -0.000000330 34 1 -0.000000461 -0.000000700 0.000000366 35 1 -0.000001928 -0.000001321 0.000000298 36 1 -0.000000451 0.000000099 -0.000000252 37 1 0.000001570 0.000000161 0.000000479 38 1 0.000001837 0.000000271 0.000000457 39 1 0.000002078 0.000000328 0.000000530 40 1 0.000000529 0.000000194 0.000000054 41 1 0.000000274 0.000000122 0.000000002 42 1 -0.000000743 0.000000527 -0.000000680 43 1 -0.000000142 0.000000688 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000021 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= -2.36D-11 DEPred=-1.50D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-8.01210230D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95860 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 -0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 -0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 -0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.01050 A46 1.96684 0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 -0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00001 -0.00001 3.13408 D5 -2.86982 0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D9 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D10 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D11 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10613 0.00000 0.00000 0.00000 0.00000 -3.10613 D14 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D15 -3.13328 -0.00000 0.00000 -0.00000 -0.00000 -3.13328 D16 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D17 -3.13540 -0.00000 0.00000 -0.00000 -0.00000 -3.13540 D18 3.10391 -0.00000 0.00000 -0.00000 -0.00000 3.10391 D19 -0.03817 0.00000 0.00000 0.00000 0.00000 -0.03817 D20 1.78261 0.00000 0.00000 -0.00000 -0.00000 1.78261 D21 -0.33255 0.00000 0.00000 -0.00000 -0.00000 -0.33255 D22 -2.41129 -0.00000 0.00000 -0.00000 -0.00000 -2.41130 D23 -1.31030 -0.00000 0.00000 -0.00000 -0.00000 -1.31030 D24 2.85773 -0.00000 0.00000 -0.00000 -0.00000 2.85773 D25 0.77899 -0.00000 0.00000 -0.00000 -0.00000 0.77898 D26 0.00948 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00006 0.00006 -3.07083 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00001 0.00001 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00257 D86 -3.13376 0.00000 0.00000 0.00001 0.00001 -3.13375 D87 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.797748D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196438 5.350186 7.723158 2 9 0 -0.349437 7.412050 1.489271 3 9 0 2.971413 10.154753 4.811136 4 8 0 2.745310 5.923761 5.047992 5 1 0 1.798620 5.737170 4.995727 6 7 0 5.143333 6.097604 1.608028 7 7 0 4.904026 8.155712 2.515012 8 7 0 4.750549 7.200101 3.456646 9 7 0 1.891740 7.720058 8.748353 10 7 0 -0.117103 9.163169 15.934886 11 6 0 5.137807 7.444166 1.428357 12 6 0 4.891388 5.983088 2.897808 13 6 0 4.430258 7.545446 4.817261 14 6 0 2.935064 7.315245 5.140264 15 6 0 2.024679 8.095440 4.133446 16 6 0 1.202128 7.392423 3.247965 17 6 0 0.435218 8.101057 2.335398 18 6 0 0.406704 9.497960 2.326271 19 6 0 1.253131 10.175423 3.178924 20 6 0 2.059729 9.487344 4.041070 21 6 0 2.584430 7.837524 6.475201 22 6 0 2.216603 7.116234 7.597410 23 6 0 1.753628 5.498228 9.345096 24 6 0 1.639252 6.840776 9.727412 25 6 0 1.264651 7.316666 11.067936 26 6 0 1.062256 6.429265 12.132881 27 6 0 0.706643 6.900059 13.386422 28 6 0 0.548777 8.276650 13.592381 29 6 0 0.751064 9.173224 12.534584 30 6 0 1.105970 8.692031 11.285523 31 6 0 0.181528 8.766091 14.884556 32 1 0 5.317188 7.915499 0.471505 33 1 0 4.802885 5.067295 3.464002 34 1 0 1.185814 6.309778 3.205635 35 1 0 -0.324351 9.998869 1.692554 36 1 0 2.602159 8.914916 6.603879 37 1 0 1.589004 4.616060 9.948802 38 1 0 1.185122 5.360345 11.995482 39 1 0 0.551938 6.208747 14.207484 40 1 0 0.628550 10.238485 12.697431 41 1 0 1.264154 9.377132 10.460254 42 1 0 4.686274 8.593302 4.959629 43 1 0 5.020469 6.926663 5.497962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042309 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829175 5.649105 5.606924 4.196914 4.774255 7 N 6.505905 5.404078 3.606015 4.007200 4.652616 8 N 5.305543 5.470407 3.705394 2.860491 3.636320 9 N 2.600030 7.603421 4.753432 4.200944 4.245317 10 N 9.344719 14.553219 11.587061 11.713737 11.622077 11 C 7.256785 5.487676 4.846003 4.597547 5.175919 12 C 5.563032 5.611788 4.974929 3.038497 3.745257 13 C 4.272394 5.825702 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522384 3.618717 2.365658 2.464121 2.521124 16 C 5.018639 2.345366 3.633778 2.788992 2.479987 17 C 6.300567 1.344003 4.096247 4.175561 3.811060 18 C 7.038009 2.371358 3.630932 5.064755 4.817361 19 C 6.694983 3.613777 2.370029 4.878180 4.826636 20 C 5.540085 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800698 2.878962 2.392759 2.686601 22 C 1.770634 6.631849 4.191141 2.863748 2.974102 23 C 1.687803 8.354614 6.612339 4.430532 4.356160 24 C 2.559170 8.494010 6.076748 4.895023 4.861295 25 C 3.990339 9.714175 7.079218 6.353917 6.296956 26 C 4.679363 10.781706 8.433985 7.299580 7.208343 27 C 6.057570 11.954900 9.447632 8.639371 8.540989 28 C 6.762156 12.167152 9.300898 9.130576 9.050609 29 C 6.313045 11.238851 8.095986 8.401493 8.350940 30 C 5.004747 9.986146 6.894717 7.018372 6.983731 31 C 8.186201 13.474013 10.544460 10.555085 10.467965 32 H 8.300987 5.779269 5.417501 5.614785 6.131396 33 H 5.001400 5.995320 5.572369 2.734259 3.438098 34 H 4.727599 2.553019 4.533193 2.444446 1.976826 35 H 8.020774 2.594916 4.540035 6.106414 5.794828 36 H 3.758284 6.093417 2.210763 3.374654 3.651013 37 H 2.421034 9.118047 7.680090 5.202409 5.082694 38 H 4.390400 10.814103 8.819978 7.142775 7.036686 39 H 6.744478 12.806770 10.474549 9.422759 9.307689 40 H 7.148226 11.600347 8.227373 9.033905 8.997064 41 H 4.957533 9.324364 5.952476 6.588791 6.587566 42 H 4.934995 6.228734 2.323989 3.301758 4.061692 43 H 3.925803 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936728 6.036995 0.000000 10 N 15.566911 14.363834 13.537140 7.600282 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524447 12 C 1.319137 2.206125 1.346571 6.800281 14.323523 13 C 3.592200 2.428422 1.439835 4.682739 12.120111 14 C 4.340021 3.387498 2.478672 3.777659 11.369011 15 C 4.482754 3.303574 2.947891 4.632056 12.041647 16 C 4.460834 3.850179 3.559751 5.553124 12.877651 17 C 5.168098 4.472750 4.548737 6.587307 13.652077 18 C 5.874857 4.697144 5.042509 6.827108 13.622806 19 C 5.850640 4.224813 4.600175 6.120063 12.869217 20 C 5.188317 3.491722 3.579601 5.030908 12.095725 21 C 5.767554 4.600529 3.769623 2.379251 9.926795 22 C 6.743593 5.842391 4.855290 1.339705 8.896608 23 C 8.468268 7.977298 6.822884 2.304714 7.768962 24 C 8.874417 8.025368 7.009407 1.339942 6.856458 25 C 10.296608 9.332822 8.372384 2.436479 5.385724 26 C 11.293260 10.499678 9.459110 3.716077 4.829116 27 C 12.611848 11.721018 10.725841 4.856804 3.506407 28 C 13.018559 11.903400 11.024834 5.057465 2.591649 29 C 12.171322 10.893771 10.114250 4.212883 3.509397 30 C 10.802095 9.572603 8.763568 2.828321 4.830575 31 C 14.422431 13.254440 12.406668 6.455386 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437894 33 H 2.149903 3.232512 2.133460 6.590620 14.018039 34 H 4.273092 4.208270 3.682801 5.762721 13.110045 35 H 6.717334 5.604426 6.058031 7.738756 14.268334 36 H 6.273224 4.753296 4.178666 2.555611 9.722330 37 H 9.186769 8.875795 7.669467 3.341785 7.708450 38 H 11.140474 10.560475 9.434441 4.075708 5.628158 39 H 13.410426 12.627163 11.584111 5.820760 3.487140 40 H 12.669057 11.238296 10.564789 4.851118 3.491907 41 H 10.206137 8.824251 8.120649 2.463811 5.650243 42 H 4.203646 2.493001 2.050390 4.788152 11.993892 43 H 3.979198 3.228329 2.077160 4.580771 11.845927 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260438 1.546910 0.000000 15 C 4.175313 3.769198 2.560646 1.565626 0.000000 16 C 4.336268 3.964779 3.592622 2.567064 1.398178 17 C 4.834106 4.965838 4.735895 3.838490 2.399875 18 C 5.235233 5.726550 5.119212 4.367540 2.801926 19 C 5.061123 5.558022 4.437912 3.854396 2.415104 20 C 4.524976 4.648133 3.161146 2.586977 1.395406 21 C 5.669665 4.643138 2.498231 1.475729 2.421498 22 C 6.833608 5.524921 3.579626 2.567754 3.604820 23 C 8.826896 7.186665 5.644177 4.730535 5.829260 24 C 9.026532 7.612852 5.691736 4.790217 5.745885 25 C 10.389374 9.037845 7.010303 6.158537 7.019350 26 C 11.499000 10.007393 8.130658 7.293084 8.227598 27 C 12.764270 11.329782 9.365487 8.552039 9.422511 28 C 13.027498 11.768287 9.623060 8.834984 9.575101 29 C 12.065713 10.962969 8.703057 7.930821 8.565210 30 C 10.722714 9.592785 7.362334 6.557845 7.235478 31 C 14.400746 13.176115 10.995095 10.229279 10.928556 32 H 1.081618 3.130889 4.450751 5.275616 4.927759 33 H 3.147307 1.080318 2.848051 3.369256 4.163682 34 H 4.479264 3.732662 3.827615 2.795287 2.180165 35 H 6.035850 6.692015 6.195917 5.450901 3.885735 36 H 5.947995 5.250824 2.899896 2.193614 2.666094 37 H 9.653506 7.905126 6.556427 5.676224 6.790748 38 H 11.473019 9.843367 8.175110 7.340160 8.366433 39 H 13.633141 12.115714 10.247166 9.440239 10.354458 40 H 12.455266 11.502730 9.154372 8.424733 8.937766 41 H 10.015823 9.048036 6.724779 5.945218 6.499971 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769078 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671887 4.971233 4.254829 2.987007 22 C 4.474719 5.641984 6.060797 5.459847 4.277187 23 C 6.408364 7.592680 8.189991 7.755535 6.643752 24 C 6.517564 7.594728 7.959692 7.358781 6.286145 25 C 7.820588 8.806841 9.050460 8.391015 7.397354 26 C 8.938064 9.958853 10.296419 9.707908 8.707710 27 C 10.162492 11.119407 11.365122 10.734043 9.790837 28 C 10.402676 11.258925 11.333005 10.608559 9.745578 29 C 9.466573 10.260248 10.219280 9.422571 8.599480 30 C 8.142516 8.994660 9.022566 8.242515 7.350121 31 C 11.761754 12.569328 12.581608 11.838766 11.028556 32 H 4.991598 5.228973 5.482445 5.380886 5.081685 33 H 4.291660 5.436357 6.344417 6.226957 5.233998 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843334 3.890895 2.681398 37 H 7.263545 8.452239 9.128732 8.766446 7.671524 38 H 8.980461 10.069314 10.546062 10.045959 9.003873 39 H 11.042414 12.022516 12.328959 11.741180 10.787892 40 H 9.885418 10.581952 10.399930 9.539185 8.805969 41 H 7.480644 8.266123 8.179945 7.324968 6.469236 42 H 4.063395 5.019998 5.105654 4.178575 2.922635 43 H 4.456360 5.692586 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025741 4.730216 3.019366 2.507698 1.400912 27 C 7.222874 5.986599 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216390 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421082 30 C 5.104432 4.161588 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596849 7.812233 9.863203 10.017687 11.360722 33 H 4.654356 5.288862 6.638594 7.237687 8.683235 34 H 3.870426 4.582640 6.218843 6.559051 7.926905 35 H 6.000511 7.045094 9.117849 8.853713 9.880128 36 H 1.085194 2.090698 4.461842 3.871138 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210312 4.846662 2.714177 2.746279 2.166531 39 H 8.159175 6.876607 5.058825 4.653252 3.404733 40 H 6.950268 6.187130 5.913882 4.624604 3.405423 41 H 4.471484 3.770238 4.065594 2.666618 2.148207 42 H 2.699242 3.903703 6.116553 5.923466 7.116791 43 H 2.778300 3.507889 5.245295 5.415557 6.729256 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715933 2.449944 1.429735 2.452040 3.716600 32 H 12.502041 13.750757 13.965155 12.959523 11.631008 33 H 9.539221 10.890025 11.444713 10.749482 9.379876 34 H 8.928901 10.209137 10.590510 9.768195 8.424138 35 H 11.120485 12.141339 12.055466 10.926473 9.786659 36 H 6.254569 7.324993 7.311834 6.218242 4.919965 37 H 2.887105 4.220479 5.268554 5.306237 4.316675 38 H 1.084695 2.129408 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409747 3.874469 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322987 9.471820 9.578285 8.555824 7.269474 43 H 7.741900 8.990974 9.345486 8.531642 7.206642 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863401 4.163150 0.000000 34 H 11.976614 5.207884 3.833238 0.000000 35 H 13.259132 6.136640 7.331235 4.263732 0.000000 36 H 8.628512 6.780577 5.431962 4.510082 5.818980 37 H 6.600410 10.705364 7.251570 6.964305 10.039980 38 H 4.577451 12.506191 9.271474 8.840975 11.399330 39 H 2.671262 14.638911 11.610162 11.020558 13.105586 40 H 2.674189 13.298604 11.376401 10.287832 11.048654 41 H 4.595639 10.878353 8.946779 7.876821 8.932103 42 H 10.900769 4.582655 3.831870 4.532571 6.144572 43 H 10.719468 5.131384 2.764342 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611532 2.214944 0.000000 39 H 8.327158 4.663532 2.452277 0.000000 40 H 6.540516 6.331595 4.959713 4.304059 0.000000 41 H 4.107984 4.799470 4.300900 4.958593 2.480097 42 H 2.674047 7.092488 8.497841 10.406808 8.890744 43 H 3.320306 6.076497 7.705907 9.815241 9.060324 41 42 43 41 H 0.000000 42 H 6.525502 0.000000 43 H 6.688725 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940276759 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000049 0.000028 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 4.04D-15 for 1710 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2758 92. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000804 0.000000114 0.000000264 2 9 -0.000001211 -0.000001378 0.000000560 3 9 -0.000001245 0.000000011 -0.000000445 4 8 0.000000053 -0.000000025 0.000000071 5 1 0.000000131 -0.000000323 0.000000291 6 7 -0.000000765 0.000000306 -0.000000515 7 7 -0.000001192 0.000000342 -0.000000690 8 7 -0.000000639 0.000000375 -0.000000567 9 7 0.000000349 0.000000116 0.000000091 10 7 0.000001585 0.000000335 0.000000361 11 6 -0.000001194 0.000000253 -0.000000658 12 6 -0.000000470 0.000000350 -0.000000441 13 6 -0.000000468 0.000000458 -0.000000499 14 6 -0.000000392 0.000000031 -0.000000174 15 6 -0.000000792 -0.000000344 -0.000000050 16 6 -0.000000708 -0.000000691 0.000000302 17 6 -0.000001189 -0.000000984 0.000000342 18 6 -0.000001650 -0.000001016 0.000000191 19 6 -0.000001608 -0.000000658 -0.000000067 20 6 -0.000001193 -0.000000414 -0.000000228 21 6 -0.000000145 0.000000070 -0.000000113 22 6 0.000000336 0.000000056 0.000000018 23 6 0.000001223 0.000000152 0.000000311 24 6 0.000000860 0.000000167 0.000000196 25 6 0.000001021 0.000000198 0.000000231 26 6 0.000001530 0.000000258 0.000000356 27 6 0.000001659 0.000000307 0.000000421 28 6 0.000001314 0.000000264 0.000000307 29 6 0.000000825 0.000000207 0.000000175 30 6 0.000000691 0.000000150 0.000000116 31 6 0.000001498 0.000000277 0.000000262 32 1 -0.000001566 0.000000219 -0.000000750 33 1 -0.000000038 0.000000402 -0.000000319 34 1 -0.000000473 -0.000000698 0.000000364 35 1 -0.000001896 -0.000001321 0.000000293 36 1 -0.000000468 0.000000092 -0.000000245 37 1 0.000001579 0.000000185 0.000000440 38 1 0.000001805 0.000000287 0.000000480 39 1 0.000002068 0.000000336 0.000000514 40 1 0.000000545 0.000000187 0.000000056 41 1 0.000000287 0.000000130 0.000000015 42 1 -0.000000745 0.000000526 -0.000000692 43 1 -0.000000115 0.000000690 -0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000018 Search for a local minimum. Step number 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= -1.27D-11 DEPred=-7.80D-12 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-7.03554850D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 -0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 -0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 -0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 -0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 -0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94746 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 -0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00001 0.00001 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 0.00000 0.00000 0.00000 0.00000 1.29464 D8 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-0.00006 0.05954 D81 0.07059 -0.00000 0.00000 -0.00006 -0.00006 0.07053 D82 -3.07083 -0.00000 0.00000 -0.00006 -0.00006 -3.07089 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 0.00000 -0.00001 -0.00001 0.00801 D85 0.00257 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00001 -0.00001 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13915 D88 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 0.00001 0.00001 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-8.043667D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196455 5.350187 7.723162 2 9 0 -0.349438 7.412021 1.489274 3 9 0 2.971392 10.154755 4.811133 4 8 0 2.745322 5.923761 5.047995 5 1 0 1.798634 5.737163 4.995730 6 7 0 5.143338 6.097619 1.608028 7 7 0 4.904022 8.155726 2.515010 8 7 0 4.750550 7.200115 3.456645 9 7 0 1.891741 7.720057 8.748354 10 7 0 -0.117105 9.163173 15.934884 11 6 0 5.137806 7.444181 1.428355 12 6 0 4.891394 5.983103 2.897807 13 6 0 4.430258 7.545460 4.817260 14 6 0 2.935066 7.315247 5.140264 15 6 0 2.024674 8.095434 4.133446 16 6 0 1.202128 7.392409 3.247966 17 6 0 0.435212 8.101035 2.335399 18 6 0 0.406687 9.497938 2.326270 19 6 0 1.253110 10.175409 3.178921 20 6 0 2.059714 9.487337 4.041067 21 6 0 2.584429 7.837525 6.475201 22 6 0 2.216609 7.116234 7.597412 23 6 0 1.753643 5.498227 9.345099 24 6 0 1.639258 6.840775 9.727414 25 6 0 1.264653 7.316665 11.067937 26 6 0 1.062195 6.429260 12.132867 27 6 0 0.706581 6.900056 13.386407 28 6 0 0.548777 8.276652 13.592380 29 6 0 0.751126 9.173230 12.534598 30 6 0 1.106033 8.692035 11.285538 31 6 0 0.181528 8.766094 14.884555 32 1 0 5.317185 7.915514 0.471503 33 1 0 4.802895 5.067309 3.464002 34 1 0 1.185822 6.309763 3.205638 35 1 0 -0.324371 9.998841 1.692552 36 1 0 2.602150 8.914918 6.603878 37 1 0 1.589031 4.616058 9.948807 38 1 0 1.185007 5.360336 11.995456 39 1 0 0.551826 6.208741 14.207457 40 1 0 0.628661 10.238495 12.697457 41 1 0 1.264264 9.377139 10.460281 42 1 0 4.686265 8.593318 4.959626 43 1 0 5.020474 6.926683 5.497961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042308 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790476 4.945397 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829176 5.649101 5.606923 4.196914 4.774254 7 N 6.505906 5.404080 3.606017 4.007202 4.652618 8 N 5.305544 5.470405 3.705394 2.860492 3.636319 9 N 2.600030 7.603421 4.753431 4.200944 4.245317 10 N 9.344721 14.553219 11.587057 11.713736 11.622077 11 C 7.256786 5.487677 4.846004 4.597548 5.175920 12 C 5.563032 5.611782 4.974928 3.038496 3.745255 13 C 4.272396 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521124 16 C 5.018639 2.345366 3.633778 2.788992 2.479987 17 C 6.300567 1.344003 4.096247 4.175561 3.811060 18 C 7.038008 2.371358 3.630932 5.064755 4.817360 19 C 6.694983 3.613777 2.370029 4.878180 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800699 2.878961 2.392759 2.686602 22 C 1.770633 6.631850 4.191141 2.863748 2.974102 23 C 1.687803 8.354612 6.612338 4.430531 4.356159 24 C 2.559170 8.494009 6.076748 4.895023 4.861295 25 C 3.990340 9.714174 7.079216 6.353916 6.296956 26 C 4.679364 10.781679 8.433987 7.299579 7.208333 27 C 6.057571 11.954876 9.447633 8.639371 8.540981 28 C 6.762157 12.167151 9.300895 9.130576 9.050610 29 C 6.313046 11.238874 8.095980 8.401493 8.350949 30 C 5.004747 9.986172 6.894711 7.018372 6.983741 31 C 8.186202 13.474012 10.544456 10.555084 10.467966 32 H 8.300989 5.779272 5.417502 5.614787 6.131398 33 H 5.001399 5.995311 5.572367 2.734255 3.438092 34 H 4.727598 2.553019 4.533193 2.444446 1.976825 35 H 8.020774 2.594916 4.540035 6.106414 5.794828 36 H 3.758283 6.093419 2.210763 3.374654 3.651014 37 H 2.421034 9.118046 7.680090 5.202408 5.082694 38 H 4.390401 10.814055 8.819984 7.142775 7.036668 39 H 6.744479 12.806730 10.474552 9.422758 9.307675 40 H 7.148227 11.600388 8.227363 9.033905 8.997078 41 H 4.957534 9.324414 5.952466 6.588792 6.587585 42 H 4.934996 6.228733 2.323989 3.301758 4.061691 43 H 3.925805 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936729 6.036995 0.000000 10 N 15.566910 14.363832 13.537138 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524445 12 C 1.319137 2.206125 1.346571 6.800281 14.323522 13 C 3.592200 2.428422 1.439835 4.682739 12.120110 14 C 4.340021 3.387500 2.478672 3.777659 11.369010 15 C 4.482752 3.303576 2.947890 4.632057 12.041645 16 C 4.460831 3.850181 3.559750 5.553124 12.877650 17 C 5.168094 4.472753 4.548736 6.587307 13.652077 18 C 5.874853 4.697146 5.042508 6.827108 13.622805 19 C 5.850637 4.224815 4.600174 6.120064 12.869215 20 C 5.188314 3.491723 3.579600 5.030908 12.095722 21 C 5.767553 4.600530 3.769623 2.379251 9.926793 22 C 6.743593 5.842392 4.855290 1.339705 8.896607 23 C 8.468269 7.977299 6.822885 2.304714 7.768964 24 C 8.874418 8.025369 7.009409 1.339942 6.856459 25 C 10.296609 9.332823 8.372385 2.436479 5.385724 26 C 11.293271 10.499690 9.459123 3.716078 4.829116 27 C 12.611857 11.721028 10.725852 4.856804 3.506407 28 C 13.018559 11.903399 11.024834 5.057464 2.591648 29 C 12.171313 10.893760 10.114238 4.212880 3.509397 30 C 10.802085 9.572592 8.763555 2.828318 4.830575 31 C 14.422430 13.254439 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437892 33 H 2.149903 3.232512 2.133460 6.590619 14.018038 34 H 4.273089 4.208273 3.682800 5.762720 13.110045 35 H 6.717330 5.604427 6.058030 7.738757 14.268333 36 H 6.273223 4.753296 4.178666 2.555611 9.722328 37 H 9.186769 8.875796 7.669466 3.341785 7.708455 38 H 11.140495 10.560499 9.434467 4.075712 5.628158 39 H 13.410442 12.627180 11.584130 5.820761 3.487140 40 H 12.669041 11.238277 10.564768 4.851115 3.491907 41 H 10.206118 8.824229 8.120624 2.463806 5.650243 42 H 4.203646 2.493000 2.050390 4.788153 11.993890 43 H 3.979199 3.228329 2.077160 4.580772 11.845927 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260436 1.546910 0.000000 15 C 4.175313 3.769195 2.560645 1.565626 0.000000 16 C 4.336269 3.964775 3.592621 2.567064 1.398178 17 C 4.834106 4.965834 4.735894 3.838490 2.399875 18 C 5.235233 5.726545 5.119212 4.367540 2.801926 19 C 5.061122 5.558019 4.437912 3.854396 2.415104 20 C 4.524976 4.648130 3.161146 2.586977 1.395405 21 C 5.669666 4.643136 2.498230 1.475729 2.421499 22 C 6.833608 5.524920 3.579626 2.567754 3.604820 23 C 8.826898 7.186665 5.644179 4.730534 5.829260 24 C 9.026534 7.612852 5.691737 4.790218 5.745885 25 C 10.389375 9.037845 7.010304 6.158537 7.019350 26 C 11.499011 10.007405 8.130674 7.293087 8.227590 27 C 12.764280 11.329792 9.365500 8.552041 9.422504 28 C 13.027498 11.768287 9.623059 8.834984 9.575100 29 C 12.065704 10.962959 8.703043 7.930817 8.565216 30 C 10.722705 9.592773 7.362318 6.557842 7.235486 31 C 14.400745 13.176115 10.995094 10.229278 10.928555 32 H 1.081618 3.130889 4.450751 5.275618 4.927760 33 H 3.147307 1.080318 2.848051 3.369253 4.163677 34 H 4.479265 3.732657 3.827615 2.795287 2.180165 35 H 6.035849 6.692010 6.195917 5.450901 3.885735 36 H 5.947996 5.250822 2.899896 2.193614 2.666096 37 H 9.653506 7.905125 6.556427 5.676223 6.790748 38 H 11.473040 9.843391 8.175140 7.340166 8.366421 39 H 13.633157 12.115731 10.247187 9.440242 10.354447 40 H 12.455249 11.502712 9.154348 8.424728 8.937776 41 H 10.015804 9.048014 6.724749 5.945212 6.499987 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538917 4.671888 4.971234 4.254829 2.987008 22 C 4.474720 5.641984 6.060798 5.459848 4.277187 23 C 6.408363 7.592679 8.189990 7.755534 6.643751 24 C 6.517563 7.594726 7.959691 7.358780 6.286144 25 C 7.820587 8.806840 9.050458 8.391014 7.397353 26 C 8.938048 9.958832 10.296399 9.707895 8.707704 27 C 10.162478 11.119387 11.365103 10.734030 9.790831 28 C 10.402675 11.258924 11.333004 10.608557 9.745577 29 C 9.466586 10.260267 10.219298 9.422582 8.599485 30 C 8.142532 8.994681 9.022586 8.242528 7.350127 31 C 11.761753 12.569327 12.581606 11.838763 11.028554 32 H 4.991600 5.228975 5.482446 5.380887 5.081686 33 H 4.291652 5.436349 6.344411 6.226952 5.233994 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855713 4.843336 3.890897 2.681399 37 H 7.263544 8.452239 9.128732 8.766446 7.671524 38 H 8.980433 10.069276 10.546027 10.045937 9.003863 39 H 11.042391 12.022485 12.328929 11.741161 10.787882 40 H 9.885441 10.581985 10.399962 9.539205 8.805977 41 H 7.480675 8.266165 8.179986 7.324995 6.469249 42 H 4.063394 5.019997 5.105653 4.178573 2.922634 43 H 4.456360 5.692586 6.161007 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025744 4.730218 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403821 3.776457 2.420808 28 C 7.415588 6.329919 5.216392 4.264839 2.794077 29 C 6.470039 5.545690 4.968258 3.756249 2.421082 30 C 5.104428 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620882 5.694553 4.223811 32 H 6.596850 7.812234 9.863205 10.017689 11.360723 33 H 4.654354 5.288860 6.638594 7.237687 8.683235 34 H 3.870427 4.582640 6.218842 6.559050 7.926904 35 H 6.000512 7.045096 9.117848 8.853713 9.880127 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210319 4.846666 2.714176 2.746280 2.166531 39 H 8.159178 6.876608 5.058826 4.653252 3.404733 40 H 6.950262 6.187128 5.913884 4.624603 3.405423 41 H 4.471477 3.770235 4.065597 2.666618 2.148207 42 H 2.699242 3.903703 6.116554 5.923468 7.116792 43 H 2.778300 3.507889 5.245297 5.415559 6.729258 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502052 13.750766 13.965155 12.959514 11.630999 33 H 9.539233 10.890035 11.444713 10.749471 9.379864 34 H 8.928885 10.209122 10.590509 9.768208 8.424154 35 H 11.120461 12.141317 12.055465 10.926496 9.786684 36 H 6.254573 7.324995 7.311832 6.218236 4.919958 37 H 2.887105 4.220481 5.268558 5.306243 4.316680 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323006 9.471836 9.578285 8.555807 7.269455 43 H 7.741924 8.990994 9.345487 8.531622 7.206620 31 32 33 34 35 31 C 0.000000 32 H 15.324311 0.000000 33 H 12.863401 4.163150 0.000000 34 H 11.976613 5.207887 3.833231 0.000000 35 H 13.259131 6.136641 7.331228 4.263732 0.000000 36 H 8.628509 6.780578 5.431960 4.510083 5.818982 37 H 6.600415 10.705364 7.251568 6.964304 10.039980 38 H 4.577450 12.506211 9.271498 8.840945 11.399288 39 H 2.671262 14.638925 11.610180 11.020534 13.105550 40 H 2.674189 13.298588 11.376382 10.287856 11.048694 41 H 4.595639 10.878336 8.946757 7.876851 8.932153 42 H 10.900768 4.582654 3.831871 4.532571 6.144571 43 H 10.719468 5.131384 2.764344 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611540 2.214939 0.000000 39 H 8.327163 4.663532 2.452276 0.000000 40 H 6.540506 6.331601 4.959713 4.304058 0.000000 41 H 4.107972 4.799475 4.300900 4.958592 2.480097 42 H 2.674047 7.092488 8.497875 10.406833 8.890714 43 H 3.320305 6.076497 7.705952 9.815273 9.060291 41 42 43 41 H 0.000000 42 H 6.525464 0.000000 43 H 6.688683 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940812376 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000050 -0.000029 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2134. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3028. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2841 1374. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000890 0.000000089 0.000000244 2 9 -0.000001174 -0.000001332 0.000000609 3 9 -0.000001200 0.000000026 -0.000000466 4 8 0.000000082 -0.000000031 0.000000039 5 1 0.000000096 -0.000000323 0.000000287 6 7 -0.000000770 0.000000300 -0.000000509 7 7 -0.000001152 0.000000305 -0.000000688 8 7 -0.000000708 0.000000388 -0.000000524 9 7 0.000000401 0.000000134 0.000000034 10 7 0.000001597 0.000000329 0.000000347 11 6 -0.000001219 0.000000271 -0.000000678 12 6 -0.000000408 0.000000369 -0.000000453 13 6 -0.000000468 0.000000425 -0.000000513 14 6 -0.000000259 0.000000031 -0.000000165 15 6 -0.000000780 -0.000000370 0.000000003 16 6 -0.000000814 -0.000000691 0.000000214 17 6 -0.000001189 -0.000001040 0.000000341 18 6 -0.000001581 -0.000001020 0.000000187 19 6 -0.000001626 -0.000000701 -0.000000101 20 6 -0.000001282 -0.000000333 -0.000000177 21 6 -0.000000193 0.000000085 -0.000000133 22 6 0.000000257 0.000000111 0.000000054 23 6 0.000001127 0.000000155 0.000000340 24 6 0.000000876 0.000000127 0.000000195 25 6 0.000001037 0.000000194 0.000000239 26 6 0.000001532 0.000000249 0.000000406 27 6 0.000001691 0.000000312 0.000000406 28 6 0.000001318 0.000000275 0.000000319 29 6 0.000000805 0.000000186 0.000000156 30 6 0.000000660 0.000000197 0.000000125 31 6 0.000001472 0.000000285 0.000000283 32 1 -0.000001566 0.000000217 -0.000000758 33 1 -0.000000042 0.000000393 -0.000000321 34 1 -0.000000465 -0.000000700 0.000000362 35 1 -0.000001909 -0.000001320 0.000000308 36 1 -0.000000455 0.000000103 -0.000000250 37 1 0.000001571 0.000000168 0.000000470 38 1 0.000001830 0.000000271 0.000000462 39 1 0.000002076 0.000000334 0.000000517 40 1 0.000000535 0.000000188 0.000000051 41 1 0.000000280 0.000000128 -0.000000001 42 1 -0.000000738 0.000000531 -0.000000683 43 1 -0.000000134 0.000000684 -0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000011 Search for a local minimum. Step number 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= 1.00D-11 DEPred=-8.04D-12 R=-1.24D+00 Trust test=-1.24D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.04074910D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 -0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 -0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 -0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 -0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 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2.09331 A64 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D9 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D10 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D11 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10613 0.00000 0.00000 0.00000 0.00000 -3.10613 D14 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D15 -3.13328 -0.00000 0.00000 -0.00000 -0.00000 -3.13328 D16 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D17 -3.13540 -0.00000 0.00000 -0.00000 -0.00000 -3.13540 D18 3.10391 -0.00000 0.00000 -0.00000 -0.00000 3.10391 D19 -0.03817 0.00000 0.00000 0.00000 0.00000 -0.03817 D20 1.78261 -0.00000 0.00000 -0.00000 -0.00000 1.78261 D21 -0.33255 -0.00000 0.00000 -0.00000 -0.00000 -0.33255 D22 -2.41130 -0.00000 0.00000 -0.00000 -0.00000 -2.41130 D23 -1.31030 -0.00000 0.00000 -0.00000 -0.00000 -1.31030 D24 2.85773 -0.00000 0.00000 -0.00000 -0.00000 2.85773 D25 0.77898 -0.00000 0.00000 -0.00000 -0.00000 0.77898 D26 0.00948 -0.00000 0.00000 0.00000 0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 0.00000 0.00000 0.00000 0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 0.00000 0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 0.00000 0.00000 0.00000 0.00000 -0.92082 D36 -0.95883 -0.00000 0.00000 0.00000 0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 -0.00000 -0.00000 -3.07158 D38 1.16781 0.00000 0.00000 0.00000 0.00000 1.16781 D39 -0.04701 0.00000 0.00000 0.00000 0.00000 -0.04701 D40 -3.12787 0.00000 0.00000 0.00000 0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 0.00000 0.00000 1.99656 D42 -1.08430 -0.00000 0.00000 0.00000 0.00000 -1.08429 D43 -2.17980 0.00000 0.00000 0.00000 0.00000 -2.17980 D44 1.02253 0.00000 0.00000 0.00000 0.00000 1.02253 D45 0.09482 0.00000 0.00000 -0.00000 -0.00000 0.09482 D46 -3.03372 0.00000 0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96088 0.00000 0.00000 -0.00000 -0.00000 -1.96088 D48 1.19377 0.00000 0.00000 -0.00000 -0.00000 1.19377 D49 2.22410 0.00000 0.00000 -0.00000 -0.00000 2.22410 D50 -0.90444 -0.00000 0.00000 -0.00000 -0.00000 -0.90444 D51 -3.10619 0.00000 0.00000 0.00000 0.00000 -3.10619 D52 -0.03186 0.00000 0.00000 -0.00000 -0.00000 -0.03186 D53 -0.02331 0.00000 0.00000 0.00000 0.00000 -0.02331 D54 3.05102 0.00000 0.00000 -0.00000 -0.00000 3.05102 D55 0.06023 0.00000 0.00000 0.00000 0.00000 0.06023 D56 -3.12382 -0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 0.00000 0.00000 0.00000 0.00000 -3.02156 D58 0.07757 -0.00000 0.00000 -0.00000 -0.00000 0.07757 D59 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 0.00000 0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 0.00000 0.00000 0.00000 0.00000 0.06313 D62 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D63 -3.10828 -0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09827 D65 0.09524 -0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 -0.00000 0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 0.00000 0.00000 0.00000 0.00000 0.08472 D72 -3.11445 0.00000 0.00000 -0.00000 -0.00000 -3.11445 D73 -3.06971 0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01430 0.00000 0.00000 -0.00000 -0.00000 0.01430 D75 0.00585 0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 0.00000 0.00000 -3.12784 D78 0.00313 0.00000 0.00000 0.00000 0.00000 0.00314 D79 -3.08223 0.00000 0.00000 0.00003 0.00003 -3.08221 D80 0.05954 0.00000 0.00000 0.00003 0.00003 0.05956 D81 0.07053 0.00000 0.00000 0.00003 0.00003 0.07055 D82 -3.07089 0.00000 0.00000 0.00003 0.00003 -3.07086 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00256 D86 -3.13376 0.00000 0.00000 0.00000 0.00000 -3.13376 D87 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 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=-1.649423D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196448 5.350186 7.723160 2 9 0 -0.349441 7.412034 1.489277 3 9 0 2.971404 10.154754 4.811134 4 8 0 2.745319 5.923761 5.047994 5 1 0 1.798630 5.737166 4.995729 6 7 0 5.143336 6.097613 1.608026 7 7 0 4.904023 8.155720 2.515009 8 7 0 4.750551 7.200108 3.456644 9 7 0 1.891742 7.720057 8.748353 10 7 0 -0.117107 9.163172 15.934883 11 6 0 5.137805 7.444174 1.428354 12 6 0 4.891393 5.983097 2.897806 13 6 0 4.430260 7.545453 4.817260 14 6 0 2.935067 7.315246 5.140264 15 6 0 2.024677 8.095436 4.133448 16 6 0 1.202128 7.392415 3.247968 17 6 0 0.435213 8.101045 2.335402 18 6 0 0.406692 9.497947 2.326274 19 6 0 1.253119 10.175415 3.178925 20 6 0 2.059722 9.487340 4.041070 21 6 0 2.584432 7.837524 6.475201 22 6 0 2.216608 7.116234 7.597411 23 6 0 1.753636 5.498227 9.345097 24 6 0 1.639255 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062220 6.429262 12.132873 27 6 0 0.706606 6.900058 13.386413 28 6 0 0.548775 8.276652 13.592379 29 6 0 0.751099 9.173228 12.534591 30 6 0 1.106006 8.692034 11.285531 31 6 0 0.181526 8.766094 14.884554 32 1 0 5.317183 7.915508 0.471502 33 1 0 4.802893 5.067303 3.464001 34 1 0 1.185818 6.309769 3.205639 35 1 0 -0.324365 9.998853 1.692558 36 1 0 2.602157 8.914917 6.603879 37 1 0 1.589017 4.616059 9.948804 38 1 0 1.185055 5.360340 11.995466 39 1 0 0.551872 6.208744 14.207468 40 1 0 0.628613 10.238491 12.697445 41 1 0 1.264216 9.377136 10.460269 42 1 0 4.686271 8.593311 4.959626 43 1 0 5.020474 6.926673 5.497959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042305 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783324 4.440112 4.574337 0.966317 0.000000 6 N 6.829177 5.649106 5.606923 4.196914 4.774255 7 N 6.505906 5.404080 3.606014 4.007201 4.652616 8 N 5.305545 5.470407 3.705393 2.860492 3.636319 9 N 2.600030 7.603418 4.753432 4.200944 4.245317 10 N 9.344720 14.553213 11.587059 11.713737 11.622077 11 C 7.256787 5.487678 4.846002 4.597547 5.175918 12 C 5.563034 5.611787 4.974928 3.038497 3.745256 13 C 4.272396 5.825702 2.989439 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522382 3.618717 2.365658 2.464121 2.521124 16 C 5.018637 2.345366 3.633778 2.788992 2.479987 17 C 6.300565 1.344003 4.096247 4.175561 3.811059 18 C 7.038006 2.371358 3.630932 5.064755 4.817360 19 C 6.694982 3.613777 2.370029 4.878180 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800697 2.878962 2.392759 2.686601 22 C 1.770633 6.631847 4.191141 2.863748 2.974102 23 C 1.687803 8.354609 6.612339 4.430532 4.356159 24 C 2.559170 8.494005 6.076748 4.895024 4.861295 25 C 3.990340 9.714170 7.079217 6.353917 6.296956 26 C 4.679363 10.781686 8.433986 7.299580 7.208337 27 C 6.057570 11.954881 9.447633 8.639371 8.540984 28 C 6.762156 12.167146 9.300896 9.130576 9.050609 29 C 6.313046 11.238859 8.095983 8.401493 8.350945 30 C 5.004747 9.986156 6.894714 7.018372 6.983737 31 C 8.186202 13.474006 10.544458 10.555085 10.467965 32 H 8.300989 5.779272 5.417500 5.614786 6.131396 33 H 5.001402 5.995318 5.572368 2.734258 3.438096 34 H 4.727597 2.553018 4.533193 2.444446 1.976825 35 H 8.020771 2.594916 4.540035 6.106414 5.794828 36 H 3.758284 6.093417 2.210763 3.374654 3.651014 37 H 2.421034 9.118042 7.680090 5.202409 5.082693 38 H 4.390401 10.814071 8.819982 7.142775 7.036675 39 H 6.744479 12.806742 10.474551 9.422759 9.307681 40 H 7.148226 11.600365 8.227368 9.033905 8.997071 41 H 4.957534 9.324387 5.952470 6.588792 6.587577 42 H 4.934997 6.228734 2.323989 3.301758 4.061691 43 H 3.925806 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036996 0.000000 10 N 15.566912 14.363834 13.537140 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524447 12 C 1.319137 2.206125 1.346571 6.800282 14.323524 13 C 3.592200 2.428422 1.439835 4.682740 12.120112 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482754 3.303575 2.947891 4.632055 12.041644 16 C 4.460834 3.850181 3.559752 5.553121 12.877647 17 C 5.168098 4.472752 4.548737 6.587304 13.652072 18 C 5.874857 4.697145 5.042510 6.827105 13.622800 19 C 5.850640 4.224814 4.600175 6.120061 12.869212 20 C 5.188316 3.491722 3.579601 5.030907 12.095721 21 C 5.767553 4.600529 3.769623 2.379251 9.926794 22 C 6.743594 5.842392 4.855291 1.339705 8.896607 23 C 8.468270 7.977300 6.822886 2.304714 7.768963 24 C 8.874419 8.025369 7.009409 1.339942 6.856458 25 C 10.296610 9.332823 8.372385 2.436479 5.385724 26 C 11.293267 10.499686 9.459119 3.716077 4.829116 27 C 12.611855 11.721024 10.725848 4.856804 3.506407 28 C 13.018561 11.903400 11.024835 5.057465 2.591648 29 C 12.171318 10.893765 10.114244 4.212881 3.509397 30 C 10.802090 9.572597 8.763562 2.828319 4.830575 31 C 14.422432 13.254440 12.406669 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590621 14.018040 34 H 4.273093 4.208272 3.682802 5.762718 13.110041 35 H 6.717334 5.604428 6.058032 7.738752 14.268327 36 H 6.273223 4.753295 4.178666 2.555611 9.722329 37 H 9.186771 8.875797 7.669468 3.341785 7.708452 38 H 11.140488 10.560489 9.434457 4.075710 5.628158 39 H 13.410437 12.627174 11.584123 5.820760 3.487140 40 H 12.669049 11.238285 10.564778 4.851116 3.491907 41 H 10.206127 8.824239 8.120636 2.463808 5.650243 42 H 4.203646 2.493001 2.050390 4.788153 11.993892 43 H 3.979198 3.228329 2.077160 4.580773 11.845929 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769197 2.560646 1.565626 0.000000 16 C 4.336269 3.964779 3.592622 2.567064 1.398178 17 C 4.834107 4.965838 4.735895 3.838490 2.399875 18 C 5.235234 5.726549 5.119212 4.367540 2.801926 19 C 5.061123 5.558022 4.437912 3.854396 2.415104 20 C 4.524976 4.648132 3.161146 2.586977 1.395406 21 C 5.669665 4.643137 2.498231 1.475729 2.421498 22 C 6.833608 5.524922 3.579627 2.567754 3.604819 23 C 8.826898 7.186667 5.644180 4.730535 5.829258 24 C 9.026534 7.612854 5.691738 4.790218 5.745883 25 C 10.389375 9.037847 7.010305 6.158537 7.019348 26 C 11.499007 10.007401 8.130668 7.293086 8.227591 27 C 12.764276 11.329789 9.365496 8.552040 9.422505 28 C 13.027499 11.768289 9.623061 8.834984 9.575099 29 C 12.065708 10.962965 8.703050 7.930819 8.565212 30 C 10.722709 9.592780 7.362326 6.557844 7.235481 31 C 14.400746 13.176117 10.995095 10.229279 10.928554 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369255 4.163681 34 H 4.479266 3.732662 3.827616 2.795287 2.180166 35 H 6.035851 6.692015 6.195918 5.450901 3.885735 36 H 5.947995 5.250823 2.899896 2.193614 2.666095 37 H 9.653507 7.905128 6.556429 5.676224 6.790746 38 H 11.473032 9.843383 8.175128 7.340163 8.366424 39 H 13.633151 12.115725 10.247180 9.440241 10.354450 40 H 12.455257 11.502721 9.154359 8.424730 8.937770 41 H 10.015813 9.048024 6.724763 5.945215 6.499978 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769078 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538915 4.671887 4.971232 4.254828 2.987007 22 C 4.474718 5.641982 6.060795 5.459846 4.277186 23 C 6.408361 7.592676 8.189987 7.755532 6.643750 24 C 6.517560 7.594723 7.959688 7.358778 6.286143 25 C 7.820585 8.806836 9.050455 8.391011 7.397352 26 C 8.938052 9.958837 10.296403 9.707898 8.707705 27 C 10.162481 11.119391 11.365106 10.734032 9.790832 28 C 10.402672 11.258920 11.332999 10.608555 9.745576 29 C 9.466577 10.260254 10.219285 9.422573 8.599481 30 C 8.142522 8.994667 9.022573 8.242519 7.350123 31 C 11.761750 12.569323 12.581602 11.838760 11.028553 32 H 4.991600 5.228975 5.482446 5.380887 5.081685 33 H 4.291658 5.436355 6.344416 6.226956 5.233997 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843335 3.890895 2.681398 37 H 7.263542 8.452235 9.128729 8.766443 7.671523 38 H 8.980442 10.069288 10.546038 10.045943 9.003865 39 H 11.042397 12.022494 12.328937 11.741166 10.787884 40 H 9.885427 10.581966 10.399944 9.539193 8.805971 41 H 7.480658 8.266143 8.179964 7.324980 6.469242 42 H 4.063395 5.019998 5.105654 4.178575 2.922635 43 H 4.456360 5.692587 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025743 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470040 5.545691 4.968257 3.756249 2.421082 30 C 5.104430 4.161587 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620881 5.694553 4.223811 32 H 6.596849 7.812233 9.863205 10.017689 11.360723 33 H 4.654356 5.288863 6.638596 7.237689 8.683238 34 H 3.870426 4.582638 6.218840 6.559048 7.926902 35 H 6.000510 7.045092 9.117844 8.853708 9.880122 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941249 38 H 6.210316 4.846664 2.714176 2.746280 2.166531 39 H 8.159177 6.876607 5.058826 4.653252 3.404733 40 H 6.950265 6.187129 5.913883 4.624603 3.405423 41 H 4.471480 3.770236 4.065596 2.666618 2.148207 42 H 2.699242 3.903704 6.116555 5.923468 7.116793 43 H 2.778300 3.507891 5.245299 5.415561 6.729259 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502048 13.750763 13.965155 12.959518 11.631003 33 H 9.539230 10.890033 11.444715 10.749478 9.379871 34 H 8.928889 10.209125 10.590506 9.768200 8.424144 35 H 11.120466 12.141321 12.055459 10.926480 9.786668 36 H 6.254571 7.324994 7.311833 6.218239 4.919961 37 H 2.887105 4.220480 5.268556 5.306240 4.316677 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322999 9.471830 9.578286 8.555815 7.269465 43 H 7.741916 8.990988 9.345489 8.531633 7.206632 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863403 4.163150 0.000000 34 H 11.976610 5.207887 3.833237 0.000000 35 H 13.259125 6.136642 7.331233 4.263732 0.000000 36 H 8.628511 6.780577 5.431961 4.510082 5.818980 37 H 6.600412 10.705365 7.251572 6.964302 10.039975 38 H 4.577451 12.506203 9.271490 8.840955 11.399301 39 H 2.671262 14.638920 11.610174 11.020541 13.105559 40 H 2.674189 13.298595 11.376392 10.287843 11.048671 41 H 4.595639 10.878343 8.946768 7.876835 8.932126 42 H 10.900770 4.582655 3.831870 4.532572 6.144572 43 H 10.719471 5.131384 2.764342 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611536 2.214941 0.000000 39 H 8.327161 4.663532 2.452276 0.000000 40 H 6.540510 6.331598 4.959713 4.304058 0.000000 41 H 4.107977 4.799473 4.300900 4.958593 2.480097 42 H 2.674047 7.092489 8.497862 10.406824 8.890728 43 H 3.320305 6.076500 7.705935 9.815262 9.060308 41 42 43 41 H 0.000000 42 H 6.525481 0.000000 43 H 6.688703 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169515 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940850699 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2073 1780. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3253 375. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000830 0.000000108 0.000000244 2 9 -0.000001185 -0.000001350 0.000000590 3 9 -0.000001263 -0.000000010 -0.000000476 4 8 0.000000061 -0.000000042 0.000000055 5 1 0.000000121 -0.000000317 0.000000290 6 7 -0.000000767 0.000000283 -0.000000509 7 7 -0.000001179 0.000000335 -0.000000685 8 7 -0.000000660 0.000000374 -0.000000559 9 7 0.000000372 0.000000118 0.000000059 10 7 0.000001589 0.000000333 0.000000356 11 6 -0.000001204 0.000000273 -0.000000658 12 6 -0.000000453 0.000000357 -0.000000442 13 6 -0.000000455 0.000000449 -0.000000515 14 6 -0.000000349 0.000000019 -0.000000122 15 6 -0.000000773 -0.000000322 -0.000000029 16 6 -0.000000775 -0.000000703 0.000000237 17 6 -0.000001210 -0.000001033 0.000000327 18 6 -0.000001631 -0.000001035 0.000000182 19 6 -0.000001591 -0.000000670 -0.000000048 20 6 -0.000001184 -0.000000339 -0.000000192 21 6 -0.000000170 0.000000070 -0.000000102 22 6 0.000000318 0.000000086 0.000000019 23 6 0.000001197 0.000000152 0.000000318 24 6 0.000000861 0.000000167 0.000000202 25 6 0.000001026 0.000000195 0.000000231 26 6 0.000001534 0.000000253 0.000000376 27 6 0.000001676 0.000000289 0.000000410 28 6 0.000001319 0.000000270 0.000000295 29 6 0.000000819 0.000000208 0.000000149 30 6 0.000000675 0.000000173 0.000000123 31 6 0.000001480 0.000000293 0.000000303 32 1 -0.000001565 0.000000219 -0.000000756 33 1 -0.000000039 0.000000403 -0.000000323 34 1 -0.000000466 -0.000000705 0.000000368 35 1 -0.000001907 -0.000001313 0.000000290 36 1 -0.000000464 0.000000092 -0.000000250 37 1 0.000001574 0.000000171 0.000000457 38 1 0.000001816 0.000000280 0.000000474 39 1 0.000002073 0.000000334 0.000000519 40 1 0.000000539 0.000000186 0.000000054 41 1 0.000000283 0.000000128 0.000000008 42 1 -0.000000745 0.000000529 -0.000000689 43 1 -0.000000126 0.000000691 -0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000007 Search for a local minimum. Step number 153 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= -2.00D-11 DEPred=-1.65D-12 R= 1.21D+01 Trust test= 1.21D+01 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-6.51524650D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 -0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 -0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 -0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 -0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 -0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 -0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94745 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 -0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 -0.00000 0.00000 -0.00000 -0.00000 0.00259 D9 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D10 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D11 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10613 -0.00000 0.00000 -0.00000 -0.00000 -3.10613 D14 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D15 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13328 D16 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D17 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D18 3.10391 0.00000 0.00000 0.00000 0.00000 3.10391 D19 -0.03817 -0.00000 0.00000 -0.00000 -0.00000 -0.03817 D20 1.78261 0.00000 0.00000 0.00000 0.00000 1.78261 D21 -0.33255 0.00000 0.00000 0.00000 0.00000 -0.33255 D22 -2.41130 0.00000 0.00000 0.00000 0.00000 -2.41130 D23 -1.31030 0.00000 0.00000 0.00000 0.00000 -1.31030 D24 2.85773 0.00000 0.00000 0.00000 0.00000 2.85773 D25 0.77898 0.00000 0.00000 0.00000 0.00000 0.77898 D26 0.00948 0.00000 0.00000 -0.00000 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D63 -3.10828 0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09827 -0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 -0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 0.00000 0.00000 -0.00000 -0.00000 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 -3.08221 -0.00000 0.00000 -0.00002 -0.00002 -3.08222 D80 0.05956 -0.00000 0.00000 -0.00001 -0.00001 0.05955 D81 0.07055 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-0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 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=-5.620570D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196453 5.350186 7.723161 2 9 0 -0.349440 7.412026 1.489276 3 9 0 2.971398 10.154755 4.811133 4 8 0 2.745321 5.923761 5.047995 5 1 0 1.798633 5.737164 4.995730 6 7 0 5.143337 6.097617 1.608027 7 7 0 4.904022 8.155724 2.515009 8 7 0 4.750550 7.200112 3.456644 9 7 0 1.891742 7.720057 8.748353 10 7 0 -0.117106 9.163173 15.934883 11 6 0 5.137806 7.444178 1.428354 12 6 0 4.891394 5.983100 2.897807 13 6 0 4.430259 7.545457 4.817260 14 6 0 2.935067 7.315247 5.140264 15 6 0 2.024676 8.095435 4.133447 16 6 0 1.202128 7.392411 3.247967 17 6 0 0.435212 8.101039 2.335401 18 6 0 0.406689 9.497942 2.326272 19 6 0 1.253114 10.175412 3.178923 20 6 0 2.059717 9.487338 4.041068 21 6 0 2.584431 7.837525 6.475201 22 6 0 2.216609 7.116234 7.597411 23 6 0 1.753640 5.498227 9.345098 24 6 0 1.639257 6.840775 9.727413 25 6 0 1.264653 7.316666 11.067936 26 6 0 1.062205 6.429261 12.132869 27 6 0 0.706591 6.900057 13.386409 28 6 0 0.548776 8.276652 13.592380 29 6 0 0.751115 9.173229 12.534595 30 6 0 1.106022 8.692035 11.285535 31 6 0 0.181527 8.766094 14.884554 32 1 0 5.317184 7.915512 0.471502 33 1 0 4.802895 5.067307 3.464001 34 1 0 1.185820 6.309765 3.205639 35 1 0 -0.324369 9.998846 1.692555 36 1 0 2.602154 8.914917 6.603878 37 1 0 1.589025 4.616059 9.948806 38 1 0 1.185027 5.360338 11.995460 39 1 0 0.551844 6.208742 14.207461 40 1 0 0.628641 10.238493 12.697452 41 1 0 1.264245 9.377137 10.460276 42 1 0 4.686268 8.593315 4.959626 43 1 0 5.020475 6.926679 5.497960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042306 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783324 4.440112 4.574337 0.966317 0.000000 6 N 6.829177 5.649104 5.606922 4.196914 4.774254 7 N 6.505907 5.404080 3.606015 4.007202 4.652617 8 N 5.305545 5.470407 3.705393 2.860492 3.636319 9 N 2.600030 7.603419 4.753431 4.200944 4.245317 10 N 9.344720 14.553215 11.587058 11.713737 11.622077 11 C 7.256787 5.487678 4.846002 4.597548 5.175919 12 C 5.563033 5.611785 4.974928 3.038496 3.745255 13 C 4.272396 5.825702 2.989439 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464122 2.521124 16 C 5.018638 2.345366 3.633778 2.788992 2.479987 17 C 6.300565 1.344003 4.096247 4.175561 3.811059 18 C 7.038007 2.371358 3.630932 5.064755 4.817360 19 C 6.694982 3.613777 2.370029 4.878180 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800698 2.878962 2.392759 2.686602 22 C 1.770633 6.631849 4.191141 2.863748 2.974102 23 C 1.687803 8.354610 6.612339 4.430531 4.356159 24 C 2.559170 8.494007 6.076748 4.895023 4.861295 25 C 3.990340 9.714171 7.079217 6.353917 6.296956 26 C 4.679364 10.781681 8.433987 7.299579 7.208334 27 C 6.057571 11.954877 9.447633 8.639371 8.540982 28 C 6.762157 12.167148 9.300895 9.130576 9.050609 29 C 6.313046 11.238867 8.095981 8.401493 8.350947 30 C 5.004747 9.986164 6.894712 7.018372 6.983739 31 C 8.186202 13.474009 10.544457 10.555084 10.467965 32 H 8.300989 5.779272 5.417501 5.614787 6.131397 33 H 5.001400 5.995315 5.572367 2.734257 3.438094 34 H 4.727598 2.553019 4.533193 2.444446 1.976825 35 H 8.020773 2.594916 4.540035 6.106414 5.794828 36 H 3.758283 6.093418 2.210763 3.374654 3.651014 37 H 2.421034 9.118044 7.680090 5.202408 5.082693 38 H 4.390401 10.814061 8.819983 7.142775 7.036670 39 H 6.744479 12.806734 10.474551 9.422758 9.307677 40 H 7.148226 11.600377 8.227365 9.033905 8.997075 41 H 4.957534 9.324402 5.952468 6.588792 6.587582 42 H 4.934997 6.228734 2.323989 3.301758 4.061691 43 H 3.925806 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036995 0.000000 10 N 15.566911 14.363833 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012205 15.524446 12 C 1.319137 2.206125 1.346571 6.800281 14.323523 13 C 3.592200 2.428422 1.439835 4.682740 12.120111 14 C 4.340021 3.387499 2.478672 3.777659 11.369010 15 C 4.482753 3.303575 2.947890 4.632056 12.041644 16 C 4.460833 3.850181 3.559751 5.553122 12.877648 17 C 5.168096 4.472753 4.548737 6.587305 13.652074 18 C 5.874855 4.697146 5.042509 6.827106 13.622802 19 C 5.850638 4.224814 4.600174 6.120062 12.869213 20 C 5.188315 3.491722 3.579600 5.030908 12.095722 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743593 5.842392 4.855291 1.339705 8.896607 23 C 8.468269 7.977300 6.822886 2.304714 7.768963 24 C 8.874419 8.025369 7.009409 1.339942 6.856459 25 C 10.296609 9.332823 8.372385 2.436479 5.385724 26 C 11.293270 10.499689 9.459122 3.716078 4.829116 27 C 12.611856 11.721027 10.725851 4.856804 3.506407 28 C 13.018560 11.903400 11.024835 5.057464 2.591648 29 C 12.171315 10.893762 10.114241 4.212881 3.509397 30 C 10.802087 9.572594 8.763558 2.828319 4.830575 31 C 14.422431 13.254439 12.406668 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437893 33 H 2.149903 3.232512 2.133460 6.590620 14.018040 34 H 4.273092 4.208273 3.682801 5.762719 13.110042 35 H 6.717332 5.604428 6.058030 7.738754 14.268329 36 H 6.273223 4.753296 4.178666 2.555611 9.722328 37 H 9.186770 8.875796 7.669468 3.341785 7.708454 38 H 11.140492 10.560495 9.434463 4.075711 5.628158 39 H 13.410440 12.627178 11.584127 5.820761 3.487140 40 H 12.669044 11.238280 10.564772 4.851115 3.491907 41 H 10.206122 8.824233 8.120629 2.463807 5.650243 42 H 4.203646 2.493001 2.050390 4.788153 11.993891 43 H 3.979198 3.228329 2.077160 4.580772 11.845928 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769196 2.560646 1.565626 0.000000 16 C 4.336269 3.964777 3.592622 2.567064 1.398178 17 C 4.834107 4.965836 4.735895 3.838490 2.399875 18 C 5.235233 5.726547 5.119212 4.367540 2.801926 19 C 5.061122 5.558020 4.437912 3.854396 2.415104 20 C 4.524975 4.648131 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498230 1.475729 2.421499 22 C 6.833608 5.524921 3.579626 2.567754 3.604819 23 C 8.826898 7.186666 5.644179 4.730535 5.829259 24 C 9.026534 7.612853 5.691738 4.790218 5.745884 25 C 10.389375 9.037846 7.010304 6.158537 7.019349 26 C 11.499009 10.007404 8.130672 7.293086 8.227590 27 C 12.764278 11.329791 9.365499 8.552040 9.422504 28 C 13.027498 11.768288 9.623060 8.834984 9.575099 29 C 12.065706 10.962961 8.703046 7.930818 8.565214 30 C 10.722706 9.592776 7.362322 6.557843 7.235483 31 C 14.400746 13.176116 10.995095 10.229278 10.928554 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369254 4.163679 34 H 4.479266 3.732660 3.827615 2.795287 2.180165 35 H 6.035850 6.692012 6.195917 5.450901 3.885735 36 H 5.947995 5.250823 2.899896 2.193614 2.666095 37 H 9.653507 7.905127 6.556428 5.676224 6.790747 38 H 11.473037 9.843388 8.175135 7.340165 8.366422 39 H 13.633155 12.115729 10.247184 9.440241 10.354448 40 H 12.455252 11.502716 9.154352 8.424729 8.937773 41 H 10.015808 9.048019 6.724755 5.945213 6.499983 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671887 4.971233 4.254829 2.987007 22 C 4.474719 5.641983 6.060796 5.459847 4.277187 23 C 6.408362 7.592677 8.189989 7.755533 6.643751 24 C 6.517561 7.594725 7.959689 7.358779 6.286144 25 C 7.820586 8.806838 9.050456 8.391012 7.397352 26 C 8.938049 9.958833 10.296400 9.707896 8.707704 27 C 10.162479 11.119388 11.365103 10.734030 9.790831 28 C 10.402673 11.258921 11.333001 10.608556 9.745576 29 C 9.466582 10.260261 10.219292 9.422578 8.599483 30 C 8.142527 8.994674 9.022580 8.242524 7.350125 31 C 11.761751 12.569324 12.581604 11.838762 11.028553 32 H 4.991601 5.228976 5.482446 5.380886 5.081685 33 H 4.291655 5.436352 6.344413 6.226954 5.233995 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855712 4.843335 3.890896 2.681398 37 H 7.263543 8.452237 9.128730 8.766444 7.671524 38 H 8.980436 10.069280 10.546031 10.045939 9.003864 39 H 11.042393 12.022487 12.328931 11.741162 10.787883 40 H 9.885435 10.581976 10.399954 9.539200 8.805974 41 H 7.480667 8.266155 8.179976 7.324989 6.469246 42 H 4.063395 5.019997 5.105654 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025744 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329919 5.216392 4.264839 2.794077 29 C 6.470039 5.545691 4.968258 3.756249 2.421082 30 C 5.104429 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620882 5.694553 4.223811 32 H 6.596849 7.812233 9.863205 10.017689 11.360723 33 H 4.654355 5.288862 6.638595 7.237688 8.683237 34 H 3.870426 4.582639 6.218840 6.559048 7.926902 35 H 6.000511 7.045094 9.117846 8.853710 9.880124 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941249 38 H 6.210317 4.846665 2.714176 2.746280 2.166531 39 H 8.159178 6.876608 5.058826 4.653252 3.404733 40 H 6.950264 6.187128 5.913884 4.624603 3.405423 41 H 4.471478 3.770235 4.065596 2.666618 2.148207 42 H 2.699242 3.903703 6.116555 5.923468 7.116793 43 H 2.778300 3.507890 5.245298 5.415560 6.729259 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502050 13.750765 13.965155 12.959516 11.631001 33 H 9.539232 10.890035 11.444714 10.749474 9.379868 34 H 8.928886 10.209123 10.590507 9.768204 8.424149 35 H 11.120462 12.141318 12.055462 10.926488 9.786677 36 H 6.254572 7.324995 7.311833 6.218237 4.919959 37 H 2.887105 4.220480 5.268557 5.306242 4.316679 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323003 9.471834 9.578286 8.555810 7.269459 43 H 7.741921 8.990992 9.345488 8.531627 7.206625 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863402 4.163150 0.000000 34 H 11.976611 5.207887 3.833234 0.000000 35 H 13.259127 6.136642 7.331230 4.263732 0.000000 36 H 8.628510 6.780577 5.431961 4.510083 5.818981 37 H 6.600414 10.705365 7.251570 6.964303 10.039977 38 H 4.577451 12.506208 9.271495 8.840948 11.399293 39 H 2.671262 14.638923 11.610178 11.020536 13.105552 40 H 2.674189 13.298590 11.376387 10.287850 11.048684 41 H 4.595639 10.878339 8.946762 7.876844 8.932141 42 H 10.900769 4.582655 3.831870 4.532571 6.144571 43 H 10.719470 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611538 2.214940 0.000000 39 H 8.327162 4.663532 2.452276 0.000000 40 H 6.540508 6.331600 4.959713 4.304058 0.000000 41 H 4.107974 4.799474 4.300900 4.958593 2.480097 42 H 2.674047 7.092489 8.497870 10.406830 8.890720 43 H 3.320305 6.076499 7.705945 9.815269 9.060298 41 42 43 41 H 0.000000 42 H 6.525471 0.000000 43 H 6.688691 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169515 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940903024 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2088 1777. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2503 1724. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000817 0.000000126 0.000000381 2 9 -0.000001201 -0.000001377 0.000000562 3 9 -0.000001176 0.000000077 -0.000000410 4 8 0.000000018 -0.000000042 0.000000055 5 1 0.000000155 -0.000000319 0.000000277 6 7 -0.000000766 0.000000285 -0.000000516 7 7 -0.000001161 0.000000307 -0.000000685 8 7 -0.000000683 0.000000390 -0.000000545 9 7 0.000000409 -0.000000065 -0.000000002 10 7 0.000001597 0.000000324 0.000000334 11 6 -0.000001213 0.000000277 -0.000000662 12 6 -0.000000434 0.000000359 -0.000000440 13 6 -0.000000451 0.000000453 -0.000000485 14 6 -0.000000379 0.000000072 -0.000000018 15 6 -0.000000708 -0.000000558 0.000000054 16 6 -0.000000748 -0.000000648 0.000000257 17 6 -0.000001231 -0.000001125 0.000000342 18 6 -0.000001792 -0.000001413 -0.000000003 19 6 -0.000001618 0.000000250 -0.000000096 20 6 -0.000001100 -0.000000766 -0.000000054 21 6 -0.000000235 0.000000019 0.000000003 22 6 0.000000310 0.000000228 0.000000009 23 6 0.000001192 0.000000156 0.000000208 24 6 0.000000890 0.000000271 0.000000088 25 6 0.000001035 0.000000174 0.000000239 26 6 0.000001543 0.000000255 0.000000375 27 6 0.000001688 0.000000334 0.000000414 28 6 0.000001313 0.000000271 0.000000324 29 6 0.000000799 0.000000176 0.000000172 30 6 0.000000665 0.000000178 0.000000119 31 6 0.000001488 0.000000274 0.000000252 32 1 -0.000001565 0.000000220 -0.000000764 33 1 -0.000000039 0.000000401 -0.000000326 34 1 -0.000000469 -0.000000688 0.000000364 35 1 -0.000001924 -0.000001260 0.000000274 36 1 -0.000000454 0.000000012 -0.000000269 37 1 0.000001584 0.000000228 0.000000426 38 1 0.000001836 0.000000302 0.000000480 39 1 0.000002095 0.000000343 0.000000509 40 1 0.000000521 0.000000175 0.000000043 41 1 0.000000259 0.000000113 0.000000017 42 1 -0.000000737 0.000000509 -0.000000699 43 1 -0.000000132 0.000000701 -0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002095 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000529 RMS 0.000000071 Search for a local minimum. Step number 154 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 Trust test= 0.00D+00 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-4.29484903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95860 R22 2.78872 -0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 -0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 -0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 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0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00001 -0.00001 3.13407 D5 -2.86982 0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 0.00000 0.00000 1.29464 D8 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0.00000 0.00000 0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 -0.00000 -0.00000 -3.07158 D38 1.16781 0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04702 D40 -3.12787 0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08429 -0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 -0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 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-3.13955 D63 -3.10828 0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09826 0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 -0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 0.00000 0.00000 -0.00000 -0.00000 -3.11445 D73 -3.06971 0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01430 0.00000 0.00000 -0.00000 -0.00000 0.01429 D75 0.00585 -0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 0.00001 0.00001 -3.12783 D78 0.00313 0.00000 0.00000 0.00001 0.00001 0.00314 D79 -3.08222 0.00000 0.00000 0.00008 0.00008 -3.08215 D80 0.05955 0.00000 0.00000 0.00007 0.00007 0.05962 D81 0.07054 0.00000 0.00000 0.00008 0.00008 0.07062 D82 -3.07088 0.00000 0.00000 0.00008 0.00008 -3.07080 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00001 0.00001 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00257 D86 -3.13376 0.00000 0.00000 0.00001 0.00001 -3.13375 D87 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14042 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00001 -0.00001 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.601539D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196428 5.350188 7.723156 2 9 0 -0.349433 7.412064 1.489265 3 9 0 2.971419 10.154753 4.811140 4 8 0 2.745301 5.923761 5.047991 5 1 0 1.798611 5.737174 4.995722 6 7 0 5.143331 6.097595 1.608032 7 7 0 4.904030 8.155704 2.515014 8 7 0 4.750548 7.200093 3.456649 9 7 0 1.891739 7.720059 8.748353 10 7 0 -0.117099 9.163165 15.934889 11 6 0 5.137810 7.444157 1.428360 12 6 0 4.891384 5.983081 2.897811 13 6 0 4.430256 7.545441 4.817264 14 6 0 2.935060 7.315245 5.140263 15 6 0 2.024680 8.095444 4.133445 16 6 0 1.202129 7.392430 3.247961 17 6 0 0.435223 8.101067 2.335394 18 6 0 0.406713 9.497971 2.326268 19 6 0 1.253141 10.175432 3.178924 20 6 0 2.059735 9.487347 4.041070 21 6 0 2.584427 7.837524 6.475200 22 6 0 2.216598 7.116235 7.597409 23 6 0 1.753620 5.498229 9.345093 24 6 0 1.639250 6.840778 9.727411 25 6 0 1.264651 7.316667 11.067936 26 6 0 1.062288 6.429267 12.132889 27 6 0 0.706676 6.900060 13.386430 28 6 0 0.548778 8.276648 13.592382 29 6 0 0.751034 9.173221 12.534578 30 6 0 1.105939 8.692029 11.285517 31 6 0 0.181532 8.766088 14.884558 32 1 0 5.317194 7.915489 0.471508 33 1 0 4.802876 5.067287 3.464006 34 1 0 1.185811 6.309785 3.205630 35 1 0 -0.324338 9.998883 1.692549 36 1 0 2.602159 8.914917 6.603879 37 1 0 1.588991 4.616063 9.948799 38 1 0 1.185181 5.360350 11.995494 39 1 0 0.551997 6.208749 14.207497 40 1 0 0.628496 10.238480 12.697421 41 1 0 1.264098 9.377129 10.460242 42 1 0 4.686275 8.593296 4.959631 43 1 0 5.020464 6.926655 5.497965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042311 0.000000 3 F 5.671358 5.439233 0.000000 4 O 2.790476 4.945398 4.243644 0.000000 5 H 2.783327 4.440112 4.574336 0.966317 0.000000 6 N 6.829173 5.649105 5.606927 4.196914 4.774254 7 N 6.505903 5.404075 3.606019 4.007200 4.652615 8 N 5.305541 5.470406 3.705396 2.860491 3.636318 9 N 2.600030 7.603425 4.753429 4.200944 4.245320 10 N 9.344718 14.553226 11.587061 11.713736 11.622079 11 C 7.256783 5.487675 4.846007 4.597546 5.175917 12 C 5.563029 5.611788 4.974931 3.038497 3.745256 13 C 4.272392 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521124 16 C 5.018641 2.345366 3.633778 2.788992 2.479986 17 C 6.300569 1.344003 4.096247 4.175561 3.811059 18 C 7.038010 2.371358 3.630932 5.064755 4.817360 19 C 6.694985 3.613779 2.370029 4.878182 4.826638 20 C 5.540084 4.077082 1.367336 3.766037 3.878575 21 C 2.809765 5.800699 2.878960 2.392759 2.686602 22 C 1.770634 6.631852 4.191138 2.863748 2.974104 23 C 1.687802 8.354618 6.612336 4.430530 4.356162 24 C 2.559169 8.494015 6.076745 4.895022 4.861298 25 C 3.990339 9.714181 7.079215 6.353916 6.296959 26 C 4.679362 10.781724 8.433981 7.299578 7.208350 27 C 6.057568 11.954918 9.447629 8.639370 8.540995 28 C 6.762155 12.167158 9.300897 9.130575 9.050612 29 C 6.313045 11.238846 8.095988 8.401492 8.350939 30 C 5.004746 9.986139 6.894718 7.018371 6.983729 31 C 8.186200 13.474019 10.544459 10.555083 10.467967 32 H 8.300985 5.779267 5.417505 5.614785 6.131394 33 H 5.001397 5.995321 5.572370 2.734259 3.438097 34 H 4.727602 2.553018 4.533193 2.444447 1.976825 35 H 8.020776 2.594915 4.540035 6.106414 5.794828 36 H 3.758283 6.093418 2.210760 3.374653 3.651014 37 H 2.421034 9.118050 7.680087 5.202408 5.082696 38 H 4.390398 10.814131 8.819971 7.142773 7.036696 39 H 6.744477 12.806795 10.474545 9.422757 9.307697 40 H 7.148225 11.600333 8.227376 9.033904 8.997060 41 H 4.957533 9.324345 5.952479 6.588791 6.587560 42 H 4.934994 6.228733 2.323990 3.301758 4.061691 43 H 3.925800 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011830 6.936727 6.036993 0.000000 10 N 15.566909 14.363834 13.537138 7.600282 0.000000 11 C 1.358507 1.319762 2.079301 8.012203 15.524446 12 C 1.319137 2.206125 1.346571 6.800279 14.323520 13 C 3.592200 2.428422 1.439835 4.682737 12.120110 14 C 4.340022 3.387498 2.478672 3.777658 11.369011 15 C 4.482755 3.303574 2.947891 4.632057 12.041649 16 C 4.460834 3.850177 3.559750 5.553126 12.877655 17 C 5.168098 4.472749 4.548736 6.587310 13.652083 18 C 5.874859 4.697144 5.042509 6.827110 13.622813 19 C 5.850644 4.224815 4.600177 6.120065 12.869222 20 C 5.188319 3.491723 3.579603 5.030908 12.095727 21 C 5.767554 4.600529 3.769623 2.379251 9.926795 22 C 6.743592 5.842390 4.855289 1.339705 8.896608 23 C 8.468264 7.977295 6.822881 2.304714 7.768960 24 C 8.874414 8.025365 7.009404 1.339941 6.856458 25 C 10.296605 9.332820 8.372381 2.436479 5.385723 26 C 11.293251 10.499670 9.459100 3.716076 4.829116 27 C 12.611840 11.721011 10.725832 4.856803 3.506407 28 C 13.018557 11.903399 11.024832 5.057465 2.591648 29 C 12.171325 10.893777 10.114255 4.212884 3.509397 30 C 10.802098 9.572609 8.763573 2.828322 4.830575 31 C 14.422429 13.254440 12.406666 6.455386 1.161914 32 H 2.150966 2.098648 3.121529 8.959804 16.437894 33 H 2.149903 3.232512 2.133460 6.590618 14.018035 34 H 4.273091 4.208268 3.682799 5.762724 13.110049 35 H 6.717335 5.604425 6.058031 7.738759 14.268343 36 H 6.273224 4.753296 4.178666 2.555611 9.722332 37 H 9.186766 8.875793 7.669464 3.341785 7.708446 38 H 11.140460 10.560461 9.434425 4.075706 5.628158 39 H 13.410415 12.627153 11.584099 5.820759 3.487140 40 H 12.669065 11.238307 10.564799 4.851120 3.491907 41 H 10.206146 8.824263 8.120661 2.463814 5.650242 42 H 4.203646 2.493001 2.050390 4.788151 11.993891 43 H 3.979198 3.228329 2.077160 4.580768 11.845924 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260438 1.546910 0.000000 15 C 4.175313 3.769199 2.560646 1.565626 0.000000 16 C 4.336267 3.964779 3.592621 2.567064 1.398178 17 C 4.834105 4.965839 4.735894 3.838489 2.399874 18 C 5.235233 5.726551 5.119212 4.367539 2.801926 19 C 5.061126 5.558026 4.437913 3.854397 2.415106 20 C 4.524978 4.648135 3.161147 2.586977 1.395406 21 C 5.669665 4.643138 2.498230 1.475729 2.421499 22 C 6.833607 5.524920 3.579624 2.567754 3.604820 23 C 8.826893 7.186661 5.644174 4.730533 5.829260 24 C 9.026530 7.612848 5.691733 4.790216 5.745885 25 C 10.389372 9.037842 7.010300 6.158537 7.019352 26 C 11.498992 10.007383 8.130647 7.293082 8.227602 27 C 12.764264 11.329773 9.365478 8.552037 9.422516 28 C 13.027497 11.768284 9.623058 8.834984 9.575103 29 C 12.065718 10.962973 8.703062 7.930822 8.565209 30 C 10.722719 9.592789 7.362340 6.557847 7.235477 31 C 14.400746 13.176113 10.995093 10.229279 10.928558 32 H 1.081618 3.130889 4.450751 5.275616 4.927760 33 H 3.147307 1.080318 2.848051 3.369256 4.163683 34 H 4.479261 3.732661 3.827615 2.795287 2.180166 35 H 6.035850 6.692016 6.195917 5.450901 3.885736 36 H 5.947996 5.250823 2.899896 2.193614 2.666094 37 H 9.653503 7.905123 6.556425 5.676223 6.790748 38 H 11.473005 9.843351 8.175092 7.340155 8.366439 39 H 13.633131 12.115701 10.247153 9.440236 10.354465 40 H 12.455275 11.502738 9.154382 8.424736 8.937763 41 H 10.015834 9.048045 6.724794 5.945221 6.499966 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769078 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784326 2.384014 1.379281 0.000000 20 C 2.398580 2.733156 2.381835 1.366510 0.000000 21 C 3.538916 4.671888 4.971233 4.254829 2.987006 22 C 4.474721 5.641985 6.060798 5.459849 4.277187 23 C 6.408367 7.592683 8.189994 7.755537 6.643751 24 C 6.517566 7.594731 7.959695 7.358783 6.286145 25 C 7.820592 8.806846 9.050464 8.391018 7.397355 26 C 8.938074 9.958867 10.296433 9.707918 8.707714 27 C 10.162502 11.119420 11.365135 10.734052 9.790841 28 C 10.402680 11.258930 11.333011 10.608563 9.745581 29 C 9.466571 10.260244 10.219276 9.422569 8.599480 30 C 8.142512 8.994654 9.022560 8.242512 7.350120 31 C 11.761758 12.569334 12.581614 11.838770 11.028558 32 H 4.991597 5.228972 5.482445 5.380889 5.081688 33 H 4.291660 5.436358 6.344419 6.226961 5.234000 34 H 1.083596 2.128236 3.397764 3.866326 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843334 3.890895 2.681397 37 H 7.263547 8.452241 9.128734 8.766447 7.671524 38 H 8.980477 10.069335 10.546082 10.045972 9.003878 39 H 11.042428 12.022535 12.328978 11.741193 10.787897 40 H 9.885410 10.581942 10.399920 9.539179 8.805967 41 H 7.480633 8.266107 8.179929 7.324958 6.469232 42 H 4.063394 5.019996 5.105653 4.178575 2.922636 43 H 4.456360 5.692586 6.161007 5.488645 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794579 2.426251 0.000000 24 C 3.530402 2.223987 1.400602 0.000000 25 C 4.806903 3.604294 2.552252 1.470986 0.000000 26 C 6.025739 4.730215 3.019366 2.507697 1.400912 27 C 7.222872 5.986598 4.403819 3.776457 2.420808 28 C 7.415589 6.329920 5.216389 4.264839 2.794077 29 C 6.470044 5.545693 4.968255 3.756248 2.421081 30 C 5.104434 4.161590 3.792768 2.477750 1.401482 31 C 8.795080 7.743775 6.620878 5.694552 4.223810 32 H 6.596849 7.812232 9.863200 10.017686 11.360721 33 H 4.654356 5.288861 6.638590 7.237683 8.683231 34 H 3.870427 4.582642 6.218846 6.559055 7.926909 35 H 6.000511 7.045096 9.117852 8.853718 9.880134 36 H 1.085194 2.090697 4.461842 3.871137 4.926575 37 H 4.840929 3.489096 1.081564 2.236269 2.941246 38 H 6.210308 4.846659 2.714177 2.746278 2.166531 39 H 8.159173 6.876605 5.058825 4.653252 3.404733 40 H 6.950272 6.187132 5.913880 4.624603 3.405423 41 H 4.471488 3.770240 4.065593 2.666619 2.148207 42 H 2.699242 3.903702 6.116550 5.923463 7.116789 43 H 2.778300 3.507887 5.245290 5.415552 6.729251 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452039 3.716600 32 H 12.502035 13.750752 13.965155 12.959528 11.631013 33 H 9.539210 10.890015 11.444709 10.749484 9.379879 34 H 8.928913 10.209147 10.590514 9.768192 8.424135 35 H 11.120503 12.141357 12.055474 10.926470 9.786654 36 H 6.254567 7.324992 7.311835 6.218246 4.919968 37 H 2.887104 4.220477 5.268551 5.306234 4.316672 38 H 1.084695 2.129408 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395345 3.874166 3.396033 2.146551 1.084183 42 H 8.322976 9.471811 9.578284 8.555832 7.269483 43 H 7.741884 8.990960 9.345483 8.531648 7.206650 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863397 4.163150 0.000000 34 H 11.976618 5.207882 3.833239 0.000000 35 H 13.259140 6.136640 7.331236 4.263732 0.000000 36 H 8.628513 6.780578 5.431962 4.510083 5.818980 37 H 6.600407 10.705361 7.251566 6.964308 10.039983 38 H 4.577451 12.506179 9.271456 8.840992 11.399356 39 H 2.671262 14.638902 11.610148 11.020573 13.105610 40 H 2.674189 13.298613 11.376407 10.287825 11.048642 41 H 4.595639 10.878363 8.946788 7.876810 8.932085 42 H 10.900768 4.582655 3.831870 4.532570 6.144571 43 H 10.719464 5.131384 2.764341 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540320 0.000000 38 H 6.611527 2.214946 0.000000 39 H 8.327156 4.663530 2.452277 0.000000 40 H 6.540521 6.331591 4.959713 4.304058 0.000000 41 H 4.107991 4.799467 4.300900 4.958593 2.480097 42 H 2.674047 7.092485 8.497821 10.406794 8.890759 43 H 3.320305 6.076493 7.705881 9.815220 9.060338 41 42 43 41 H 0.000000 42 H 6.525520 0.000000 43 H 6.688744 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169518 0.0584900 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940755677 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000067 0.000039 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2424 2027. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1946 1830. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000825 0.000000076 0.000000119 2 9 -0.000001171 -0.000001328 0.000000605 3 9 -0.000001406 -0.000000111 -0.000000587 4 8 0.000000137 -0.000000055 0.000000053 5 1 0.000000060 -0.000000316 0.000000301 6 7 -0.000000772 0.000000301 -0.000000509 7 7 -0.000001202 0.000000349 -0.000000698 8 7 -0.000000621 0.000000373 -0.000000553 9 7 0.000000344 0.000000282 0.000000069 10 7 0.000001586 0.000000333 0.000000355 11 6 -0.000001191 0.000000270 -0.000000653 12 6 -0.000000480 0.000000355 -0.000000443 13 6 -0.000000488 0.000000416 -0.000000564 14 6 -0.000000337 0.000000063 -0.000000166 15 6 -0.000000847 -0.000000146 -0.000000139 16 6 -0.000000779 -0.000000709 0.000000260 17 6 -0.000001186 -0.000000897 0.000000324 18 6 -0.000001479 -0.000000774 0.000000361 19 6 -0.000001645 -0.000001422 -0.000000061 20 6 -0.000001142 -0.000000012 -0.000000250 21 6 -0.000000082 0.000000110 -0.000000302 22 6 0.000000317 -0.000000043 0.000000098 23 6 0.000001219 0.000000142 0.000000391 24 6 0.000000817 0.000000080 0.000000352 25 6 0.000001025 0.000000226 0.000000211 26 6 0.000001527 0.000000259 0.000000383 27 6 0.000001666 0.000000273 0.000000412 28 6 0.000001323 0.000000265 0.000000278 29 6 0.000000828 0.000000220 0.000000145 30 6 0.000000686 0.000000157 0.000000117 31 6 0.000001469 0.000000318 0.000000369 32 1 -0.000001564 0.000000218 -0.000000750 33 1 -0.000000037 0.000000390 -0.000000314 34 1 -0.000000466 -0.000000725 0.000000364 35 1 -0.000001870 -0.000001351 0.000000324 36 1 -0.000000482 0.000000165 -0.000000221 37 1 0.000001564 0.000000097 0.000000498 38 1 0.000001798 0.000000244 0.000000470 39 1 0.000002057 0.000000326 0.000000528 40 1 0.000000551 0.000000200 0.000000064 41 1 0.000000303 0.000000146 -0.000000007 42 1 -0.000000748 0.000000555 -0.000000682 43 1 -0.000000108 0.000000682 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002057 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000063 Search for a local minimum. Step number 155 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 6.09D-11 DEPred=-1.60D-11 R=-3.80D+00 Trust test=-3.80D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-3.90291112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46892 0.53108 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 -0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 0.00000 0.00000 -0.00000 0.00000 3.18948 R3 2.53980 -0.00000 -0.00000 0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 -0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 -0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 -0.00000 0.00000 0.00000 2.56721 R8 2.49281 -0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 0.00000 2.55178 R10 2.49399 -0.00000 -0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 -0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 0.00000 2.72089 R13 2.53167 0.00000 -0.00000 0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 -0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 -0.00000 0.00000 2.19570 R16 2.04396 -0.00000 -0.00000 0.00000 -0.00000 2.04396 R17 2.04150 0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92324 -0.00000 -0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R21 2.95860 0.00000 0.00000 -0.00000 0.00000 2.95860 R22 2.78872 0.00000 -0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 -0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 -0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 -0.00000 0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 -0.00000 0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 -0.00000 0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 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0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D97 3.13885 0.00000 0.00000 -0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 -0.00000 0.00000 -0.00204 D99 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00127 D100 -3.14104 0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14085 0.00000 -0.00000 0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.386835D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196440 5.350187 7.723159 2 9 0 -0.349435 7.412044 1.489268 3 9 0 2.971406 10.154754 4.811137 4 8 0 2.745310 5.923761 5.047993 5 1 0 1.798621 5.737169 4.995726 6 7 0 5.143334 6.097606 1.608030 7 7 0 4.904026 8.155714 2.515013 8 7 0 4.750549 7.200103 3.456647 9 7 0 1.891740 7.720058 8.748353 10 7 0 -0.117101 9.163168 15.934887 11 6 0 5.137809 7.444168 1.428358 12 6 0 4.891388 5.983091 2.897810 13 6 0 4.430257 7.545450 4.817262 14 6 0 2.935062 7.315246 5.140264 15 6 0 2.024677 8.095439 4.133445 16 6 0 1.202129 7.392420 3.247963 17 6 0 0.435218 8.101052 2.335395 18 6 0 0.406701 9.497955 2.326268 19 6 0 1.253126 10.175422 3.178922 20 6 0 2.059725 9.487343 4.041068 21 6 0 2.584427 7.837525 6.475201 22 6 0 2.216602 7.116235 7.597410 23 6 0 1.753631 5.498228 9.345096 24 6 0 1.639253 6.840777 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062245 6.429264 12.132879 27 6 0 0.706632 6.900058 13.386420 28 6 0 0.548778 8.276650 13.592381 29 6 0 0.751077 9.173225 12.534588 30 6 0 1.105983 8.692032 11.285527 31 6 0 0.181530 8.766091 14.884557 32 1 0 5.317190 7.915501 0.471506 33 1 0 4.802884 5.067298 3.464004 34 1 0 1.185817 6.309775 3.205633 35 1 0 -0.324353 9.998863 1.692549 36 1 0 2.602154 8.914917 6.603878 37 1 0 1.589010 4.616061 9.948803 38 1 0 1.185100 5.360343 11.995476 39 1 0 0.551918 6.208745 14.207479 40 1 0 0.628573 10.238487 12.697438 41 1 0 1.264175 9.377133 10.460260 42 1 0 4.686270 8.593306 4.959629 43 1 0 5.020468 6.926668 5.497963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042310 0.000000 3 F 5.671359 5.439233 0.000000 4 O 2.790476 4.945398 4.243645 0.000000 5 H 2.783326 4.440112 4.574336 0.966317 0.000000 6 N 6.829174 5.649102 5.606925 4.196914 4.774254 7 N 6.505904 5.404077 3.606018 4.007201 4.652616 8 N 5.305542 5.470405 3.705395 2.860491 3.636319 9 N 2.600030 7.603424 4.753430 4.200944 4.245319 10 N 9.344719 14.553224 11.587059 11.713736 11.622078 11 C 7.256784 5.487675 4.846005 4.597547 5.175918 12 C 5.563030 5.611784 4.974930 3.038496 3.745255 13 C 4.272394 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522384 3.618717 2.365658 2.464121 2.521124 16 C 5.018640 2.345366 3.633778 2.788992 2.479987 17 C 6.300568 1.344003 4.096247 4.175561 3.811059 18 C 7.038009 2.371358 3.630932 5.064755 4.817360 19 C 6.694984 3.613778 2.370029 4.878181 4.826637 20 C 5.540085 4.077082 1.367336 3.766037 3.878575 21 C 2.809766 5.800699 2.878960 2.392759 2.686602 22 C 1.770633 6.631851 4.191139 2.863748 2.974103 23 C 1.687802 8.354616 6.612337 4.430530 4.356161 24 C 2.559169 8.494013 6.076746 4.895023 4.861297 25 C 3.990339 9.714179 7.079216 6.353916 6.296958 26 C 4.679363 10.781704 8.433984 7.299578 7.208342 27 C 6.057570 11.954900 9.447631 8.639370 8.540989 28 C 6.762156 12.167156 9.300896 9.130575 9.050611 29 C 6.313045 11.238860 8.095984 8.401492 8.350944 30 C 5.004747 9.986156 6.894714 7.018372 6.983735 31 C 8.186201 13.474017 10.544458 10.555084 10.467967 32 H 8.300986 5.779269 5.417504 5.614786 6.131396 33 H 5.001397 5.995316 5.572369 2.734257 3.438094 34 H 4.727601 2.553018 4.533193 2.444446 1.976825 35 H 8.020776 2.594916 4.540035 6.106414 5.794828 36 H 3.758283 6.093418 2.210761 3.374653 3.651014 37 H 2.421034 9.118049 7.680088 5.202408 5.082695 38 H 4.390400 10.814097 8.819977 7.142774 7.036683 39 H 6.744478 12.806766 10.474548 9.422758 9.307687 40 H 7.148226 11.600360 8.227370 9.033905 8.997068 41 H 4.957533 9.324378 5.952473 6.588791 6.587572 42 H 4.934995 6.228733 2.323990 3.301758 4.061691 43 H 3.925802 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011830 6.936728 6.036994 0.000000 10 N 15.566909 14.363833 13.537138 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800280 14.323520 13 C 3.592200 2.428422 1.439835 4.682738 12.120109 14 C 4.340021 3.387499 2.478672 3.777658 11.369011 15 C 4.482753 3.303575 2.947890 4.632057 12.041648 16 C 4.460832 3.850179 3.559750 5.553125 12.877653 17 C 5.168096 4.472751 4.548736 6.587309 13.652081 18 C 5.874856 4.697145 5.042509 6.827110 13.622810 19 C 5.850641 4.224815 4.600175 6.120065 12.869220 20 C 5.188317 3.491723 3.579601 5.030909 12.095726 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743592 5.842391 4.855289 1.339705 8.896607 23 C 8.468266 7.977297 6.822882 2.304714 7.768962 24 C 8.874416 8.025367 7.009406 1.339942 6.856458 25 C 10.296606 9.332821 8.372382 2.436479 5.385723 26 C 11.293260 10.499679 9.459110 3.716077 4.829116 27 C 12.611848 11.721019 10.725841 4.856804 3.506407 28 C 13.018558 11.903399 11.024833 5.057465 2.591648 29 C 12.171319 10.893769 10.114247 4.212882 3.509397 30 C 10.802092 9.572601 8.763565 2.828320 4.830575 31 C 14.422429 13.254439 12.406666 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590618 14.018036 34 H 4.273089 4.208270 3.682799 5.762723 13.110048 35 H 6.717332 5.604426 6.058030 7.738759 14.268340 36 H 6.273223 4.753296 4.178666 2.555611 9.722330 37 H 9.186767 8.875794 7.669465 3.341785 7.708450 38 H 11.140476 10.560478 9.434444 4.075709 5.628158 39 H 13.410427 12.627165 11.584113 5.820760 3.487140 40 H 12.669053 11.238293 10.564784 4.851117 3.491907 41 H 10.206133 8.824247 8.120644 2.463810 5.650242 42 H 4.203646 2.493001 2.050390 4.788152 11.993890 43 H 3.979198 3.228329 2.077160 4.580769 11.845924 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769197 2.560646 1.565626 0.000000 16 C 4.336267 3.964777 3.592621 2.567064 1.398178 17 C 4.834105 4.965836 4.735894 3.838489 2.399874 18 C 5.235233 5.726548 5.119212 4.367539 2.801926 19 C 5.061124 5.558022 4.437913 3.854397 2.415105 20 C 4.524977 4.648133 3.161146 2.586977 1.395406 21 C 5.669665 4.643137 2.498230 1.475729 2.421499 22 C 6.833607 5.524920 3.579625 2.567754 3.604820 23 C 8.826895 7.186662 5.644176 4.730534 5.829260 24 C 9.026532 7.612850 5.691735 4.790217 5.745885 25 C 10.389373 9.037843 7.010301 6.158537 7.019351 26 C 11.499000 10.007392 8.130659 7.293084 8.227597 27 C 12.764271 11.329781 9.365488 8.552039 9.422511 28 C 13.027497 11.768285 9.623058 8.834984 9.575102 29 C 12.065711 10.962966 8.703053 7.930820 8.565213 30 C 10.722712 9.592781 7.362329 6.557845 7.235481 31 C 14.400745 13.176113 10.995093 10.229279 10.928557 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369255 4.163679 34 H 4.479263 3.732659 3.827614 2.795287 2.180165 35 H 6.035849 6.692013 6.195917 5.450901 3.885736 36 H 5.947996 5.250823 2.899896 2.193614 2.666095 37 H 9.653504 7.905123 6.556425 5.676223 6.790748 38 H 11.473021 9.843369 8.175114 7.340160 8.366431 39 H 13.633143 12.115714 10.247168 9.440239 10.354457 40 H 12.455263 11.502725 9.154366 8.424732 8.937769 41 H 10.015820 9.048030 6.724773 5.945217 6.499976 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784325 2.384014 1.379281 0.000000 20 C 2.398580 2.733156 2.381835 1.366510 0.000000 21 C 3.538917 4.671888 4.971233 4.254830 2.987007 22 C 4.474721 5.641985 6.060798 5.459849 4.277187 23 C 6.408366 7.592682 8.189993 7.755536 6.643752 24 C 6.517565 7.594730 7.959694 7.358782 6.286145 25 C 7.820590 8.806844 9.050462 8.391017 7.397354 26 C 8.938063 9.958852 10.296418 9.707908 8.707710 27 C 10.162492 11.119406 11.365121 10.734042 9.790837 28 C 10.402679 11.258928 11.333008 10.608561 9.745579 29 C 9.466579 10.260256 10.219287 9.422575 8.599483 30 C 8.142522 8.994667 9.022573 8.242520 7.350124 31 C 11.761756 12.569332 12.581611 11.838768 11.028557 32 H 4.991598 5.228974 5.482445 5.380888 5.081687 33 H 4.291656 5.436353 6.344415 6.226956 5.233997 34 H 1.083596 2.128236 3.397764 3.866325 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843335 3.890896 2.681398 37 H 7.263546 8.452241 9.128734 8.766447 7.671524 38 H 8.980458 10.069309 10.546057 10.045956 9.003871 39 H 11.042411 12.022513 12.328956 11.741179 10.787891 40 H 9.885425 10.581963 10.399941 9.539192 8.805972 41 H 7.480653 8.266135 8.179956 7.324976 6.469240 42 H 4.063394 5.019996 5.105653 4.178574 2.922635 43 H 4.456360 5.692586 6.161007 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794579 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025741 4.730216 3.019366 2.507698 1.400912 27 C 7.222874 5.986599 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421082 30 C 5.104431 4.161588 3.792770 2.477750 1.401482 31 C 8.795079 7.743775 6.620880 5.694552 4.223811 32 H 6.596849 7.812233 9.863202 10.017687 11.360722 33 H 4.654354 5.288860 6.638591 7.237684 8.683233 34 H 3.870427 4.582642 6.218844 6.559053 7.926907 35 H 6.000512 7.045097 9.117851 8.853716 9.880132 36 H 1.085194 2.090697 4.461842 3.871137 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210313 4.846662 2.714177 2.746279 2.166531 39 H 8.159175 6.876607 5.058825 4.653252 3.404733 40 H 6.950267 6.187130 5.913882 4.624603 3.405423 41 H 4.471483 3.770238 4.065595 2.666618 2.148207 42 H 2.699242 3.903702 6.116552 5.923465 7.116790 43 H 2.778300 3.507888 5.245293 5.415555 6.729254 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452039 3.716600 32 H 12.502042 13.750758 13.965155 12.959521 11.631006 33 H 9.539220 10.890024 11.444710 10.749477 9.379872 34 H 8.928900 10.209136 10.590513 9.768200 8.424144 35 H 11.120485 12.141340 12.055471 10.926483 9.786669 36 H 6.254570 7.324993 7.311834 6.218241 4.919963 37 H 2.887105 4.220479 5.268554 5.306238 4.316676 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322989 9.471822 9.578284 8.555820 7.269470 43 H 7.741902 8.990975 9.345484 8.531635 7.206636 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863398 4.163150 0.000000 34 H 11.976617 5.207884 3.833234 0.000000 35 H 13.259137 6.136640 7.331231 4.263732 0.000000 36 H 8.628511 6.780578 5.431961 4.510083 5.818981 37 H 6.600410 10.705362 7.251566 6.964307 10.039982 38 H 4.577451 12.506194 9.271475 8.840971 11.399326 39 H 2.671262 14.638913 11.610162 11.020555 13.105583 40 H 2.674189 13.298601 11.376395 10.287840 11.048668 41 H 4.595639 10.878350 8.946773 7.876830 8.932118 42 H 10.900768 4.582655 3.831870 4.532570 6.144570 43 H 10.719465 5.131384 2.764343 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540320 0.000000 38 H 6.611533 2.214943 0.000000 39 H 8.327159 4.663531 2.452276 0.000000 40 H 6.540514 6.331596 4.959713 4.304058 0.000000 41 H 4.107982 4.799471 4.300900 4.958593 2.480097 42 H 2.674047 7.092486 8.497846 10.406812 8.890737 43 H 3.320305 6.076495 7.705913 9.815244 9.060316 41 42 43 41 H 0.000000 42 H 6.525494 0.000000 43 H 6.688715 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169517 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940749355 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2514. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3018 2920. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2720 1723. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000874 0.000000073 0.000000141 2 9 -0.000001161 -0.000001311 0.000000627 3 9 -0.000001310 -0.000000061 -0.000000541 4 8 0.000000096 -0.000000043 0.000000046 5 1 0.000000089 -0.000000315 0.000000297 6 7 -0.000000773 0.000000288 -0.000000498 7 7 -0.000001171 0.000000339 -0.000000704 8 7 -0.000000668 0.000000364 -0.000000541 9 7 0.000000377 0.000000229 0.000000049 10 7 0.000001591 0.000000331 0.000000355 11 6 -0.000001208 0.000000281 -0.000000659 12 6 -0.000000440 0.000000358 -0.000000454 13 6 -0.000000471 0.000000425 -0.000000528 14 6 -0.000000289 0.000000010 -0.000000202 15 6 -0.000000850 -0.000000215 -0.000000093 16 6 -0.000000804 -0.000000693 0.000000227 17 6 -0.000001177 -0.000001005 0.000000335 18 6 -0.000001504 -0.000000837 0.000000290 19 6 -0.000001610 -0.000001199 -0.000000062 20 6 -0.000001238 -0.000000104 -0.000000213 21 6 -0.000000137 0.000000111 -0.000000212 22 6 0.000000283 0.000000046 0.000000067 23 6 0.000001150 0.000000146 0.000000410 24 6 0.000000845 0.000000090 0.000000291 25 6 0.000001030 0.000000207 0.000000235 26 6 0.000001540 0.000000259 0.000000390 27 6 0.000001692 0.000000277 0.000000404 28 6 0.000001325 0.000000273 0.000000278 29 6 0.000000808 0.000000211 0.000000137 30 6 0.000000662 0.000000177 0.000000125 31 6 0.000001465 0.000000308 0.000000343 32 1 -0.000001566 0.000000216 -0.000000753 33 1 -0.000000039 0.000000401 -0.000000323 34 1 -0.000000463 -0.000000709 0.000000366 35 1 -0.000001898 -0.000001339 0.000000313 36 1 -0.000000467 0.000000144 -0.000000234 37 1 0.000001566 0.000000124 0.000000489 38 1 0.000001822 0.000000257 0.000000466 39 1 0.000002072 0.000000328 0.000000530 40 1 0.000000537 0.000000193 0.000000057 41 1 0.000000285 0.000000138 -0.000000006 42 1 -0.000000743 0.000000547 -0.000000681 43 1 -0.000000124 0.000000683 -0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000040 Search for a local minimum. Step number 156 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -2.36D-11 DEPred=-1.39D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.11301709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95860 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 -0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 -0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10009 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 -0.00000 0.00000 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2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00000 -0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 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=-1.080517D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196437 5.350187 7.723158 2 9 0 -0.349434 7.412050 1.489266 3 9 0 2.971410 10.154754 4.811136 4 8 0 2.745307 5.923762 5.047992 5 1 0 1.798618 5.737171 4.995726 6 7 0 5.143333 6.097603 1.608031 7 7 0 4.904027 8.155712 2.515013 8 7 0 4.750548 7.200100 3.456648 9 7 0 1.891739 7.720058 8.748353 10 7 0 -0.117100 9.163168 15.934888 11 6 0 5.137809 7.444165 1.428359 12 6 0 4.891387 5.983088 2.897811 13 6 0 4.430256 7.545447 4.817263 14 6 0 2.935061 7.315246 5.140263 15 6 0 2.024678 8.095441 4.133445 16 6 0 1.202129 7.392424 3.247962 17 6 0 0.435220 8.101057 2.335393 18 6 0 0.406705 9.497960 2.326267 19 6 0 1.253131 10.175424 3.178921 20 6 0 2.059728 9.487344 4.041068 21 6 0 2.584426 7.837525 6.475201 22 6 0 2.216601 7.116235 7.597410 23 6 0 1.753629 5.498228 9.345096 24 6 0 1.639252 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062258 6.429264 12.132882 27 6 0 0.706645 6.900058 13.386423 28 6 0 0.548778 8.276650 13.592382 29 6 0 0.751064 9.173224 12.534585 30 6 0 1.105970 8.692031 11.285524 31 6 0 0.181531 8.766090 14.884558 32 1 0 5.317192 7.915497 0.471507 33 1 0 4.802881 5.067295 3.464005 34 1 0 1.185815 6.309778 3.205632 35 1 0 -0.324348 9.998869 1.692548 36 1 0 2.602154 8.914917 6.603878 37 1 0 1.589006 4.616060 9.948803 38 1 0 1.185124 5.360345 11.995482 39 1 0 0.551941 6.208746 14.207485 40 1 0 0.628550 10.238485 12.697432 41 1 0 1.264153 9.377131 10.460255 42 1 0 4.686271 8.593303 4.959630 43 1 0 5.020466 6.926664 5.497964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042312 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783326 4.440114 4.574337 0.966317 0.000000 6 N 6.829173 5.649103 5.606925 4.196913 4.774255 7 N 6.505904 5.404076 3.606017 4.007200 4.652617 8 N 5.305542 5.470405 3.705395 2.860491 3.636320 9 N 2.600030 7.603425 4.753432 4.200944 4.245317 10 N 9.344719 14.553226 11.587061 11.713736 11.622077 11 C 7.256784 5.487675 4.846005 4.597547 5.175919 12 C 5.563029 5.611785 4.974930 3.038496 3.745257 13 C 4.272393 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522385 3.618717 2.365658 2.464121 2.521125 16 C 5.018642 2.345366 3.633778 2.788992 2.479988 17 C 6.300570 1.344003 4.096247 4.175561 3.811060 18 C 7.038011 2.371358 3.630932 5.064755 4.817361 19 C 6.694985 3.613777 2.370029 4.878180 4.826637 20 C 5.540086 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800699 2.878961 2.392759 2.686601 22 C 1.770634 6.631852 4.191141 2.863748 2.974102 23 C 1.687803 8.354619 6.612339 4.430531 4.356160 24 C 2.559170 8.494015 6.076748 4.895023 4.861296 25 C 3.990339 9.714181 7.079218 6.353917 6.296956 26 C 4.679363 10.781712 8.433985 7.299579 7.208343 27 C 6.057570 11.954907 9.447632 8.639371 8.540990 28 C 6.762156 12.167158 9.300898 9.130576 9.050610 29 C 6.313045 11.238857 8.095986 8.401493 8.350941 30 C 5.004747 9.986152 6.894717 7.018372 6.983732 31 C 8.186201 13.474019 10.544460 10.555084 10.467966 32 H 8.300986 5.779268 5.417503 5.614786 6.131397 33 H 5.001396 5.995317 5.572369 2.734258 3.438096 34 H 4.727602 2.553019 4.533193 2.444446 1.976827 35 H 8.020777 2.594916 4.540035 6.106414 5.794829 36 H 3.758284 6.093418 2.210762 3.374654 3.651013 37 H 2.421034 9.118052 7.680090 5.202409 5.082695 38 H 4.390400 10.814109 8.819978 7.142775 7.036686 39 H 6.744478 12.806776 10.474549 9.422759 9.307689 40 H 7.148226 11.600353 8.227373 9.033905 8.997064 41 H 4.957533 9.324369 5.952476 6.588791 6.587567 42 H 4.934994 6.228733 2.323990 3.301758 4.061692 43 H 3.925800 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011830 6.936728 6.036994 0.000000 10 N 15.566909 14.363833 13.537138 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800280 14.323520 13 C 3.592200 2.428422 1.439835 4.682738 12.120109 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482754 3.303574 2.947891 4.632058 12.041649 16 C 4.460832 3.850178 3.559750 5.553126 12.877655 17 C 5.168096 4.472750 4.548736 6.587311 13.652083 18 C 5.874856 4.697144 5.042509 6.827112 13.622812 19 C 5.850640 4.224814 4.600175 6.120066 12.869222 20 C 5.188317 3.491722 3.579601 5.030910 12.095727 21 C 5.767553 4.600530 3.769623 2.379251 9.926795 22 C 6.743592 5.842391 4.855289 1.339705 8.896608 23 C 8.468266 7.977297 6.822882 2.304714 7.768962 24 C 8.874415 8.025367 7.009406 1.339942 6.856458 25 C 10.296606 9.332821 8.372382 2.436479 5.385724 26 C 11.293258 10.499677 9.459108 3.716077 4.829116 27 C 12.611846 11.721017 10.725839 4.856803 3.506407 28 C 13.018558 11.903399 11.024833 5.057465 2.591648 29 C 12.171321 10.893771 10.114249 4.212882 3.509397 30 C 10.802093 9.572603 8.763567 2.828321 4.830575 31 C 14.422429 13.254439 12.406666 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590618 14.018035 34 H 4.273090 4.208269 3.682799 5.762723 13.110049 35 H 6.717332 5.604426 6.058030 7.738760 14.268342 36 H 6.273224 4.753297 4.178666 2.555612 9.722330 37 H 9.186766 8.875794 7.669464 3.341785 7.708450 38 H 11.140472 10.560474 9.434439 4.075708 5.628158 39 H 13.410424 12.627162 11.584109 5.820760 3.487140 40 H 12.669056 11.238296 10.564788 4.851118 3.491907 41 H 10.206136 8.824252 8.120648 2.463811 5.650243 42 H 4.203646 2.493001 2.050390 4.788151 11.993890 43 H 3.979198 3.228329 2.077160 4.580768 11.845924 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769197 2.560646 1.565626 0.000000 16 C 4.336267 3.964777 3.592621 2.567064 1.398178 17 C 4.834105 4.965836 4.735894 3.838490 2.399875 18 C 5.235232 5.726548 5.119212 4.367540 2.801926 19 C 5.061123 5.558022 4.437912 3.854396 2.415104 20 C 4.524977 4.648133 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498230 1.475729 2.421499 22 C 6.833607 5.524920 3.579625 2.567754 3.604821 23 C 8.826895 7.186662 5.644175 4.730534 5.829262 24 C 9.026532 7.612849 5.691734 4.790217 5.745887 25 C 10.389373 9.037843 7.010301 6.158537 7.019353 26 C 11.498998 10.007390 8.130656 7.293084 8.227600 27 C 12.764269 11.329779 9.365485 8.552039 9.422514 28 C 13.027497 11.768285 9.623058 8.834984 9.575104 29 C 12.065713 10.962968 8.703055 7.930820 8.565212 30 C 10.722714 9.592783 7.362332 6.557845 7.235481 31 C 14.400745 13.176113 10.995093 10.229279 10.928559 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369255 4.163680 34 H 4.479262 3.732659 3.827614 2.795287 2.180165 35 H 6.035849 6.692014 6.195917 5.450901 3.885735 36 H 5.947996 5.250824 2.899897 2.193614 2.666095 37 H 9.653504 7.905123 6.556425 5.676224 6.790750 38 H 11.473017 9.843365 8.175108 7.340160 8.366435 39 H 13.633140 12.115711 10.247164 9.440239 10.354461 40 H 12.455266 11.502729 9.154370 8.424733 8.937768 41 H 10.015824 9.048034 6.724778 5.945218 6.499974 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769078 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538917 4.671888 4.971234 4.254829 2.987007 22 C 4.474722 5.641987 6.060799 5.459849 4.277188 23 C 6.408368 7.592684 8.189995 7.755538 6.643754 24 C 6.517567 7.594732 7.959696 7.358784 6.286147 25 C 7.820592 8.806846 9.050465 8.391019 7.397356 26 C 8.938068 9.958858 10.296424 9.707912 8.707713 27 C 10.162496 11.119412 11.365127 10.734047 9.790840 28 C 10.402680 11.258931 11.333011 10.608563 9.745581 29 C 9.466577 10.260254 10.219286 9.422575 8.599483 30 C 8.142520 8.994665 9.022571 8.242519 7.350124 31 C 11.761758 12.569334 12.581614 11.838770 11.028558 32 H 4.991598 5.228973 5.482444 5.380887 5.081686 33 H 4.291657 5.436354 6.344415 6.226956 5.233998 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843335 3.890896 2.681398 37 H 7.263548 8.452244 9.128737 8.766449 7.671526 38 H 8.980465 10.069319 10.546067 10.045962 9.003875 39 H 11.042418 12.022521 12.328965 11.741185 10.787894 40 H 9.885421 10.581958 10.399936 9.539189 8.805971 41 H 7.480647 8.266128 8.179950 7.324972 6.469239 42 H 4.063394 5.019996 5.105653 4.178574 2.922635 43 H 4.456360 5.692586 6.161007 5.488643 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025741 4.730216 3.019367 2.507698 1.400912 27 C 7.222874 5.986599 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216390 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421081 30 C 5.104432 4.161588 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596849 7.812232 9.863202 10.017687 11.360722 33 H 4.654355 5.288860 6.638590 7.237684 8.683232 34 H 3.870427 4.582642 6.218846 6.559054 7.926908 35 H 6.000512 7.045098 9.117854 8.853719 9.880134 36 H 1.085194 2.090697 4.461842 3.871138 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210312 4.846662 2.714177 2.746279 2.166531 39 H 8.159175 6.876607 5.058826 4.653252 3.404733 40 H 6.950268 6.187130 5.913882 4.624603 3.405423 41 H 4.471484 3.770238 4.065594 2.666618 2.148207 42 H 2.699242 3.903702 6.116551 5.923464 7.116790 43 H 2.778300 3.507887 5.245292 5.415554 6.729253 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502041 13.750757 13.965155 12.959523 11.631008 33 H 9.539217 10.890021 11.444710 10.749479 9.379874 34 H 8.928905 10.209140 10.590514 9.768198 8.424142 35 H 11.120492 12.141347 12.055474 10.926480 9.786666 36 H 6.254569 7.324993 7.311834 6.218242 4.919964 37 H 2.887105 4.220479 5.268554 5.306237 4.316675 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322986 9.471819 9.578284 8.555823 7.269473 43 H 7.741897 8.990970 9.345483 8.531638 7.206639 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863398 4.163150 0.000000 34 H 11.976617 5.207883 3.833235 0.000000 35 H 13.259140 6.136640 7.331232 4.263732 0.000000 36 H 8.628512 6.780578 5.431962 4.510083 5.818981 37 H 6.600410 10.705362 7.251566 6.964309 10.039985 38 H 4.577451 12.506190 9.271470 8.840978 11.399337 39 H 2.671262 14.638910 11.610158 11.020562 13.105593 40 H 2.674189 13.298604 11.376398 10.287835 11.048661 41 H 4.595639 10.878354 8.946777 7.876824 8.932110 42 H 10.900768 4.582655 3.831870 4.532570 6.144571 43 H 10.719465 5.131384 2.764342 4.509976 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611532 2.214944 0.000000 39 H 8.327158 4.663532 2.452277 0.000000 40 H 6.540516 6.331595 4.959713 4.304058 0.000000 41 H 4.107984 4.799470 4.300900 4.958593 2.480097 42 H 2.674048 7.092486 8.497839 10.406807 8.890743 43 H 3.320305 6.076493 7.705904 9.815237 9.060321 41 42 43 41 H 0.000000 42 H 6.525501 0.000000 43 H 6.688723 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169517 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4939895501 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 113. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 895 532. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 113. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 895 532. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000831 0.000000112 0.000000284 2 9 -0.000001204 -0.000001371 0.000000572 3 9 -0.000001195 0.000000036 -0.000000421 4 8 0.000000044 -0.000000014 0.000000065 5 1 0.000000127 -0.000000327 0.000000286 6 7 -0.000000769 0.000000288 -0.000000541 7 7 -0.000001169 0.000000320 -0.000000674 8 7 -0.000000677 0.000000386 -0.000000560 9 7 0.000000366 0.000000087 0.000000084 10 7 0.000001596 0.000000321 0.000000328 11 6 -0.000001204 0.000000259 -0.000000659 12 6 -0.000000439 0.000000378 -0.000000430 13 6 -0.000000458 0.000000441 -0.000000495 14 6 -0.000000340 0.000000012 -0.000000163 15 6 -0.000000757 -0.000000397 0.000000009 16 6 -0.000000755 -0.000000709 0.000000248 17 6 -0.000001194 -0.000001013 0.000000343 18 6 -0.000001645 -0.000001068 0.000000163 19 6 -0.000001613 -0.000000535 -0.000000082 20 6 -0.000001236 -0.000000423 -0.000000203 21 6 -0.000000182 0.000000072 -0.000000072 22 6 0.000000308 0.000000079 0.000000035 23 6 0.000001193 0.000000163 0.000000289 24 6 0.000000872 0.000000195 0.000000151 25 6 0.000001029 0.000000190 0.000000231 26 6 0.000001540 0.000000259 0.000000342 27 6 0.000001678 0.000000229 0.000000401 28 6 0.000001331 0.000000240 0.000000252 29 6 0.000000833 0.000000251 0.000000101 30 6 0.000000687 0.000000148 0.000000101 31 6 0.000001447 0.000000340 0.000000427 32 1 -0.000001567 0.000000218 -0.000000757 33 1 -0.000000039 0.000000401 -0.000000322 34 1 -0.000000470 -0.000000698 0.000000368 35 1 -0.000001912 -0.000001313 0.000000289 36 1 -0.000000463 0.000000084 -0.000000251 37 1 0.000001582 0.000000192 0.000000441 38 1 0.000001805 0.000000290 0.000000477 39 1 0.000002061 0.000000335 0.000000528 40 1 0.000000544 0.000000198 0.000000067 41 1 0.000000287 0.000000125 0.000000025 42 1 -0.000000744 0.000000524 -0.000000691 43 1 -0.000000129 0.000000696 -0.000000584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000022 Search for a local minimum. Step number 157 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 1.59D-11 DEPred=-1.08D-12 R=-1.47D+01 Trust test=-1.47D+01 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-7.07466032D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95860 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 -0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 -0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A40 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94746 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 -0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 -0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 -0.00000 0.00000 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-3.10828 -0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09826 -0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 -0.00001 -0.00001 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 -3.08218 -0.00000 0.00000 -0.00005 -0.00005 -3.08223 D80 0.05959 -0.00000 0.00000 -0.00005 -0.00005 0.05954 D81 0.07059 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-0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.345469D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196453 5.350187 7.723161 2 9 0 -0.349438 7.412024 1.489273 3 9 0 2.971394 10.154755 4.811134 4 8 0 2.745320 5.923761 5.047995 5 1 0 1.798632 5.737164 4.995730 6 7 0 5.143337 6.097617 1.608028 7 7 0 4.904023 8.155725 2.515010 8 7 0 4.750550 7.200113 3.456645 9 7 0 1.891741 7.720058 8.748354 10 7 0 -0.117104 9.163172 15.934885 11 6 0 5.137806 7.444179 1.428356 12 6 0 4.891393 5.983101 2.897808 13 6 0 4.430258 7.545458 4.817260 14 6 0 2.935065 7.315247 5.140264 15 6 0 2.024675 8.095435 4.133446 16 6 0 1.202129 7.392410 3.247966 17 6 0 0.435213 8.101037 2.335398 18 6 0 0.406689 9.497940 2.326270 19 6 0 1.253112 10.175411 3.178922 20 6 0 2.059716 9.487338 4.041067 21 6 0 2.584429 7.837525 6.475201 22 6 0 2.216608 7.116234 7.597411 23 6 0 1.753641 5.498227 9.345098 24 6 0 1.639257 6.840776 9.727414 25 6 0 1.264653 7.316666 11.067937 26 6 0 1.062203 6.429261 12.132869 27 6 0 0.706589 6.900056 13.386409 28 6 0 0.548777 8.276652 13.592380 29 6 0 0.751119 9.173229 12.534597 30 6 0 1.106025 8.692035 11.285536 31 6 0 0.181528 8.766094 14.884556 32 1 0 5.317185 7.915513 0.471504 33 1 0 4.802893 5.067307 3.464002 34 1 0 1.185822 6.309764 3.205638 35 1 0 -0.324369 9.998844 1.692551 36 1 0 2.602152 8.914918 6.603878 37 1 0 1.589027 4.616059 9.948806 38 1 0 1.185021 5.360338 11.995459 39 1 0 0.551840 6.208741 14.207460 40 1 0 0.628647 10.238493 12.697454 41 1 0 1.264250 9.377138 10.460278 42 1 0 4.686266 8.593316 4.959626 43 1 0 5.020474 6.926680 5.497961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042307 0.000000 3 F 5.671359 5.439233 0.000000 4 O 2.790476 4.945397 4.243645 0.000000 5 H 2.783325 4.440112 4.574336 0.966317 0.000000 6 N 6.829176 5.649100 5.606923 4.196914 4.774254 7 N 6.505906 5.404079 3.606017 4.007202 4.652618 8 N 5.305544 5.470405 3.705394 2.860492 3.636319 9 N 2.600030 7.603421 4.753431 4.200944 4.245318 10 N 9.344720 14.553219 11.587057 11.713736 11.622078 11 C 7.256786 5.487676 4.846004 4.597548 5.175919 12 C 5.563032 5.611782 4.974928 3.038496 3.745254 13 C 4.272395 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521124 16 C 5.018638 2.345366 3.633778 2.788992 2.479987 17 C 6.300566 1.344003 4.096247 4.175561 3.811059 18 C 7.038008 2.371358 3.630932 5.064755 4.817360 19 C 6.694983 3.613778 2.370029 4.878181 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800699 2.878961 2.392759 2.686602 22 C 1.770633 6.631850 4.191140 2.863748 2.974103 23 C 1.687803 8.354612 6.612338 4.430531 4.356159 24 C 2.559170 8.494009 6.076747 4.895023 4.861295 25 C 3.990340 9.714174 7.079216 6.353916 6.296956 26 C 4.679363 10.781683 8.433986 7.299578 7.208334 27 C 6.057571 11.954879 9.447632 8.639370 8.540982 28 C 6.762157 12.167152 9.300895 9.130576 9.050610 29 C 6.313046 11.238872 8.095980 8.401493 8.350949 30 C 5.004747 9.986169 6.894711 7.018372 6.983741 31 C 8.186202 13.474013 10.544456 10.555084 10.467966 32 H 8.300988 5.779271 5.417502 5.614787 6.131397 33 H 5.001399 5.995311 5.572367 2.734255 3.438092 34 H 4.727598 2.553019 4.533193 2.444446 1.976825 35 H 8.020774 2.594916 4.540035 6.106414 5.794828 36 H 3.758283 6.093419 2.210762 3.374653 3.651014 37 H 2.421033 9.118046 7.680089 5.202408 5.082694 38 H 4.390401 10.814061 8.819983 7.142774 7.036670 39 H 6.744479 12.806735 10.474551 9.422758 9.307677 40 H 7.148226 11.600384 8.227364 9.033905 8.997077 41 H 4.957534 9.324408 5.952467 6.588792 6.587584 42 H 4.934996 6.228733 2.323989 3.301758 4.061691 43 H 3.925805 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936729 6.036995 0.000000 10 N 15.566910 14.363833 13.537138 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524445 12 C 1.319137 2.206125 1.346571 6.800281 14.323522 13 C 3.592200 2.428422 1.439835 4.682739 12.120110 14 C 4.340021 3.387500 2.478672 3.777659 11.369010 15 C 4.482752 3.303576 2.947890 4.632057 12.041646 16 C 4.460830 3.850181 3.559750 5.553124 12.877650 17 C 5.168093 4.472752 4.548735 6.587307 13.652077 18 C 5.874853 4.697145 5.042508 6.827108 13.622806 19 C 5.850637 4.224814 4.600174 6.120064 12.869216 20 C 5.188314 3.491723 3.579600 5.030908 12.095723 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743593 5.842392 4.855290 1.339705 8.896607 23 C 8.468268 7.977299 6.822885 2.304714 7.768963 24 C 8.874418 8.025369 7.009408 1.339942 6.856459 25 C 10.296608 9.332823 8.372384 2.436479 5.385724 26 C 11.293269 10.499688 9.459121 3.716078 4.829116 27 C 12.611856 11.721026 10.725850 4.856804 3.506407 28 C 13.018559 11.903399 11.024834 5.057464 2.591648 29 C 12.171314 10.893761 10.114239 4.212881 3.509397 30 C 10.802086 9.572593 8.763557 2.828319 4.830575 31 C 14.422430 13.254439 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437892 33 H 2.149903 3.232512 2.133460 6.590619 14.018038 34 H 4.273089 4.208272 3.682800 5.762721 13.110045 35 H 6.717329 5.604427 6.058029 7.738757 14.268334 36 H 6.273223 4.753296 4.178666 2.555611 9.722328 37 H 9.186768 8.875796 7.669466 3.341785 7.708454 38 H 11.140492 10.560495 9.434464 4.075711 5.628158 39 H 13.410439 12.627178 11.584127 5.820761 3.487140 40 H 12.669043 11.238279 10.564771 4.851115 3.491908 41 H 10.206121 8.824232 8.120628 2.463807 5.650243 42 H 4.203646 2.493000 2.050390 4.788153 11.993890 43 H 3.979199 3.228329 2.077160 4.580771 11.845927 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260436 1.546910 0.000000 15 C 4.175313 3.769195 2.560645 1.565626 0.000000 16 C 4.336268 3.964774 3.592621 2.567064 1.398178 17 C 4.834105 4.965833 4.735894 3.838490 2.399874 18 C 5.235232 5.726545 5.119212 4.367539 2.801926 19 C 5.061122 5.558019 4.437912 3.854396 2.415104 20 C 4.524976 4.648130 3.161146 2.586977 1.395405 21 C 5.669666 4.643137 2.498230 1.475729 2.421499 22 C 6.833608 5.524920 3.579626 2.567754 3.604820 23 C 8.826897 7.186665 5.644178 4.730534 5.829259 24 C 9.026534 7.612852 5.691737 4.790217 5.745884 25 C 10.389374 9.037845 7.010303 6.158537 7.019350 26 C 11.499009 10.007403 8.130671 7.293086 8.227591 27 C 12.764278 11.329790 9.365498 8.552040 9.422505 28 C 13.027498 11.768287 9.623059 8.834984 9.575101 29 C 12.065705 10.962960 8.703044 7.930818 8.565215 30 C 10.722706 9.592775 7.362320 6.557843 7.235485 31 C 14.400745 13.176115 10.995094 10.229278 10.928555 32 H 1.081618 3.130889 4.450751 5.275618 4.927760 33 H 3.147307 1.080318 2.848051 3.369253 4.163677 34 H 4.479265 3.732657 3.827615 2.795287 2.180165 35 H 6.035848 6.692010 6.195916 5.450901 3.885735 36 H 5.947996 5.250822 2.899896 2.193614 2.666096 37 H 9.653506 7.905125 6.556427 5.676223 6.790747 38 H 11.473037 9.843388 8.175136 7.340164 8.366422 39 H 13.633154 12.115728 10.247184 9.440241 10.354449 40 H 12.455251 11.502714 9.154350 8.424728 8.937775 41 H 10.015807 9.048017 6.724753 5.945213 6.499985 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671888 4.971233 4.254829 2.987007 22 C 4.474720 5.641984 6.060797 5.459848 4.277187 23 C 6.408363 7.592678 8.189990 7.755534 6.643751 24 C 6.517563 7.594726 7.959691 7.358780 6.286144 25 C 7.820587 8.806840 9.050459 8.391014 7.397353 26 C 8.938050 9.958834 10.296401 9.707897 8.707704 27 C 10.162480 11.119390 11.365105 10.734032 9.790832 28 C 10.402676 11.258925 11.333004 10.608558 9.745577 29 C 9.466585 10.260265 10.219296 9.422580 8.599484 30 C 8.142530 8.994678 9.022584 8.242527 7.350127 31 C 11.761754 12.569328 12.581607 11.838764 11.028554 32 H 4.991600 5.228975 5.482445 5.380887 5.081686 33 H 4.291652 5.436349 6.344411 6.226952 5.233994 34 H 1.083596 2.128236 3.397764 3.866325 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843336 3.890897 2.681399 37 H 7.263544 8.452238 9.128732 8.766445 7.671524 38 H 8.980436 10.069281 10.546031 10.045939 9.003864 39 H 11.042394 12.022489 12.328933 11.741163 10.787883 40 H 9.885438 10.581982 10.399959 9.539203 8.805976 41 H 7.480671 8.266160 8.179981 7.324992 6.469248 42 H 4.063394 5.019996 5.105653 4.178574 2.922635 43 H 4.456360 5.692586 6.161007 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794579 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025743 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415588 6.329919 5.216392 4.264839 2.794077 29 C 6.470039 5.545690 4.968258 3.756249 2.421082 30 C 5.104428 4.161587 3.792771 2.477749 1.401482 31 C 8.795079 7.743775 6.620882 5.694553 4.223811 32 H 6.596849 7.812233 9.863204 10.017689 11.360723 33 H 4.654354 5.288861 6.638593 7.237687 8.683235 34 H 3.870427 4.582640 6.218841 6.559050 7.926904 35 H 6.000512 7.045096 9.117848 8.853713 9.880127 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941249 38 H 6.210317 4.846665 2.714176 2.746280 2.166531 39 H 8.159178 6.876608 5.058826 4.653252 3.404733 40 H 6.950263 6.187128 5.913884 4.624603 3.405423 41 H 4.471478 3.770235 4.065597 2.666618 2.148207 42 H 2.699242 3.903703 6.116554 5.923467 7.116792 43 H 2.778300 3.507889 5.245297 5.415559 6.729258 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502050 13.750765 13.965155 12.959515 11.631000 33 H 9.539231 10.890034 11.444712 10.749472 9.379866 34 H 8.928886 10.209124 10.590510 9.768207 8.424152 35 H 11.120464 12.141320 12.055466 10.926494 9.786682 36 H 6.254572 7.324995 7.311833 6.218237 4.919959 37 H 2.887105 4.220480 5.268557 5.306242 4.316679 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323003 9.471834 9.578285 8.555809 7.269457 43 H 7.741921 8.990991 9.345487 8.531624 7.206623 31 32 33 34 35 31 C 0.000000 32 H 15.324311 0.000000 33 H 12.863400 4.163150 0.000000 34 H 11.976614 5.207886 3.833231 0.000000 35 H 13.259132 6.136640 7.331227 4.263732 0.000000 36 H 8.628510 6.780578 5.431960 4.510083 5.818982 37 H 6.600414 10.705364 7.251568 6.964304 10.039980 38 H 4.577451 12.506208 9.271495 8.840948 11.399294 39 H 2.671262 14.638923 11.610177 11.020537 13.105554 40 H 2.674189 13.298590 11.376385 10.287854 11.048690 41 H 4.595639 10.878338 8.946759 7.876848 8.932147 42 H 10.900768 4.582654 3.831871 4.532571 6.144570 43 H 10.719468 5.131384 2.764344 4.509977 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611538 2.214940 0.000000 39 H 8.327162 4.663532 2.452276 0.000000 40 H 6.540507 6.331600 4.959713 4.304058 0.000000 41 H 4.107973 4.799475 4.300900 4.958593 2.480097 42 H 2.674047 7.092488 8.497871 10.406830 8.890718 43 H 3.320305 6.076497 7.705946 9.815269 9.060295 41 42 43 41 H 0.000000 42 H 6.525468 0.000000 43 H 6.688688 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4941214375 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 111. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 111. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1946 1830. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000890 0.000000094 0.000000224 2 9 -0.000001174 -0.000001328 0.000000610 3 9 -0.000001244 -0.000000010 -0.000000501 4 8 0.000000098 -0.000000042 0.000000039 5 1 0.000000087 -0.000000321 0.000000291 6 7 -0.000000759 0.000000304 -0.000000492 7 7 -0.000001165 0.000000315 -0.000000701 8 7 -0.000000684 0.000000372 -0.000000516 9 7 0.000000396 0.000000148 0.000000041 10 7 0.000001598 0.000000329 0.000000346 11 6 -0.000001218 0.000000278 -0.000000686 12 6 -0.000000435 0.000000358 -0.000000458 13 6 -0.000000466 0.000000436 -0.000000520 14 6 -0.000000256 0.000000023 -0.000000166 15 6 -0.000000786 -0.000000306 -0.000000005 16 6 -0.000000819 -0.000000715 0.000000216 17 6 -0.000001201 -0.000001026 0.000000323 18 6 -0.000001558 -0.000000949 0.000000219 19 6 -0.000001613 -0.000000849 -0.000000084 20 6 -0.000001266 -0.000000243 -0.000000190 21 6 -0.000000188 0.000000093 -0.000000144 22 6 0.000000265 0.000000099 0.000000030 23 6 0.000001129 0.000000147 0.000000364 24 6 0.000000874 0.000000116 0.000000229 25 6 0.000001032 0.000000196 0.000000241 26 6 0.000001532 0.000000260 0.000000404 27 6 0.000001693 0.000000297 0.000000406 28 6 0.000001325 0.000000272 0.000000293 29 6 0.000000807 0.000000194 0.000000147 30 6 0.000000659 0.000000185 0.000000131 31 6 0.000001465 0.000000292 0.000000304 32 1 -0.000001565 0.000000217 -0.000000755 33 1 -0.000000042 0.000000393 -0.000000321 34 1 -0.000000462 -0.000000707 0.000000361 35 1 -0.000001904 -0.000001328 0.000000309 36 1 -0.000000455 0.000000107 -0.000000251 37 1 0.000001567 0.000000160 0.000000476 38 1 0.000001835 0.000000268 0.000000466 39 1 0.000002080 0.000000335 0.000000526 40 1 0.000000528 0.000000190 0.000000056 41 1 0.000000274 0.000000132 -0.000000003 42 1 -0.000000741 0.000000533 -0.000000681 43 1 -0.000000132 0.000000679 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000019 Search for a local minimum. Step number 158 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -5.18D-11 DEPred=-6.35D-12 R= 8.17D+00 Trust test= 8.17D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-5.51121297D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95860 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 -0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 -0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 -0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 -0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 -0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10009 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 -0.00000 0.00000 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2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D5 -2.86982 0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D9 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D10 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D11 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10613 0.00000 0.00000 -0.00000 -0.00000 -3.10613 D14 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D15 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13328 D16 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D17 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D18 3.10391 0.00000 0.00000 0.00000 0.00000 3.10391 D19 -0.03817 0.00000 0.00000 0.00000 0.00000 -0.03817 D20 1.78261 0.00000 0.00000 -0.00000 -0.00000 1.78261 D21 -0.33255 -0.00000 0.00000 -0.00000 -0.00000 -0.33255 D22 -2.41130 -0.00000 0.00000 -0.00000 -0.00000 -2.41130 D23 -1.31030 0.00000 0.00000 -0.00000 -0.00000 -1.31030 D24 2.85773 -0.00000 0.00000 -0.00000 -0.00000 2.85773 D25 0.77898 -0.00000 0.00000 -0.00000 -0.00000 0.77898 D26 0.00948 0.00000 0.00000 0.00000 0.00000 0.00948 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0.00000 0.00000 0.00005 0.00005 -3.07083 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00000 0.00000 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00257 D86 -3.13376 0.00000 0.00000 0.00000 0.00000 -3.13375 D87 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.845978D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196440 5.350187 7.723159 2 9 0 -0.349437 7.412047 1.489271 3 9 0 2.971411 10.154754 4.811136 4 8 0 2.745311 5.923761 5.047992 5 1 0 1.798621 5.737170 4.995727 6 7 0 5.143334 6.097605 1.608029 7 7 0 4.904026 8.155713 2.515012 8 7 0 4.750549 7.200102 3.456646 9 7 0 1.891740 7.720058 8.748353 10 7 0 -0.117103 9.163169 15.934886 11 6 0 5.137807 7.444167 1.428357 12 6 0 4.891389 5.983090 2.897809 13 6 0 4.430258 7.545448 4.817262 14 6 0 2.935064 7.315246 5.140264 15 6 0 2.024678 8.095440 4.133446 16 6 0 1.202128 7.392422 3.247964 17 6 0 0.435217 8.101055 2.335397 18 6 0 0.406702 9.497958 2.326270 19 6 0 1.253129 10.175422 3.178924 20 6 0 2.059727 9.487343 4.041069 21 6 0 2.584429 7.837524 6.475201 22 6 0 2.216603 7.116234 7.597410 23 6 0 1.753630 5.498228 9.345096 24 6 0 1.639253 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062250 6.429264 12.132880 27 6 0 0.706636 6.900058 13.386421 28 6 0 0.548777 8.276650 13.592381 29 6 0 0.751071 9.173225 12.534586 30 6 0 1.105977 8.692031 11.285525 31 6 0 0.181529 8.766091 14.884556 32 1 0 5.317188 7.915500 0.471505 33 1 0 4.802886 5.067296 3.464003 34 1 0 1.185815 6.309776 3.205635 35 1 0 -0.324353 9.998866 1.692553 36 1 0 2.602157 8.914917 6.603879 37 1 0 1.589008 4.616060 9.948803 38 1 0 1.185110 5.360344 11.995479 39 1 0 0.551926 6.208746 14.207481 40 1 0 0.628562 10.238486 12.697434 41 1 0 1.264166 9.377132 10.460257 42 1 0 4.686273 8.593304 4.959629 43 1 0 5.020469 6.926666 5.497962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042309 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829175 5.649105 5.606924 4.196914 4.774255 7 N 6.505905 5.404078 3.606016 4.007200 4.652616 8 N 5.305543 5.470407 3.705394 2.860491 3.636319 9 N 2.600030 7.603422 4.753432 4.200944 4.245317 10 N 9.344719 14.553220 11.587061 11.713737 11.622077 11 C 7.256785 5.487677 4.846004 4.597547 5.175918 12 C 5.563031 5.611787 4.974929 3.038497 3.745257 13 C 4.272394 5.825702 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522384 3.618717 2.365658 2.464121 2.521125 16 C 5.018640 2.345366 3.633778 2.788992 2.479988 17 C 6.300568 1.344003 4.096247 4.175561 3.811060 18 C 7.038009 2.371358 3.630932 5.064755 4.817361 19 C 6.694984 3.613777 2.370029 4.878181 4.826637 20 C 5.540085 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800698 2.878962 2.392759 2.686601 22 C 1.770634 6.631850 4.191141 2.863748 2.974102 23 C 1.687803 8.354615 6.612339 4.430532 4.356160 24 C 2.559169 8.494011 6.076748 4.895023 4.861296 25 C 3.990339 9.714176 7.079218 6.353917 6.296956 26 C 4.679363 10.781704 8.433985 7.299579 7.208342 27 C 6.057570 11.954899 9.447632 8.639371 8.540988 28 C 6.762156 12.167153 9.300897 9.130576 9.050609 29 C 6.313045 11.238854 8.095986 8.401493 8.350942 30 C 5.004747 9.986150 6.894716 7.018372 6.983733 31 C 8.186201 13.474014 10.544460 10.555085 10.467965 32 H 8.300987 5.779269 5.417502 5.614785 6.131396 33 H 5.001399 5.995319 5.572369 2.734259 3.438097 34 H 4.727600 2.553019 4.533193 2.444446 1.976826 35 H 8.020775 2.594916 4.540035 6.106414 5.794829 36 H 3.758284 6.093418 2.210763 3.374654 3.651013 37 H 2.421034 9.118048 7.680090 5.202409 5.082694 38 H 4.390400 10.814099 8.819979 7.142775 7.036684 39 H 6.744478 12.806766 10.474549 9.422759 9.307687 40 H 7.148226 11.600352 8.227372 9.033905 8.997065 41 H 4.957533 9.324370 5.952475 6.588792 6.587569 42 H 4.934995 6.228734 2.323989 3.301758 4.061691 43 H 3.925803 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936729 6.036995 0.000000 10 N 15.566911 14.363834 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079302 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800281 14.323522 13 C 3.592200 2.428422 1.439835 4.682739 12.120111 14 C 4.340021 3.387498 2.478672 3.777659 11.369011 15 C 4.482754 3.303574 2.947891 4.632057 12.041647 16 C 4.460834 3.850179 3.559751 5.553124 12.877651 17 C 5.168098 4.472751 4.548737 6.587307 13.652078 18 C 5.874857 4.697144 5.042510 6.827109 13.622807 19 C 5.850641 4.224814 4.600175 6.120064 12.869218 20 C 5.188317 3.491722 3.579601 5.030908 12.095725 21 C 5.767553 4.600529 3.769623 2.379251 9.926795 22 C 6.743593 5.842391 4.855290 1.339705 8.896608 23 C 8.468267 7.977298 6.822884 2.304714 7.768962 24 C 8.874417 8.025368 7.009407 1.339942 6.856458 25 C 10.296608 9.332822 8.372383 2.436479 5.385724 26 C 11.293260 10.499679 9.459111 3.716077 4.829116 27 C 12.611848 11.721019 10.725841 4.856804 3.506407 28 C 13.018559 11.903400 11.024834 5.057465 2.591648 29 C 12.171321 10.893770 10.114248 4.212882 3.509397 30 C 10.802093 9.572602 8.763567 2.828321 4.830575 31 C 14.422431 13.254440 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437894 33 H 2.149903 3.232512 2.133460 6.590620 14.018038 34 H 4.273092 4.208270 3.682801 5.762721 13.110045 35 H 6.717334 5.604426 6.058031 7.738757 14.268335 36 H 6.273224 4.753296 4.178666 2.555612 9.722330 37 H 9.186768 8.875795 7.669466 3.341785 7.708450 38 H 11.140476 10.560477 9.434444 4.075709 5.628158 39 H 13.410427 12.627165 11.584113 5.820760 3.487140 40 H 12.669055 11.238294 10.564787 4.851118 3.491907 41 H 10.206135 8.824249 8.120646 2.463810 5.650243 42 H 4.203646 2.493001 2.050390 4.788152 11.993892 43 H 3.979198 3.228329 2.077160 4.580770 11.845927 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769198 2.560646 1.565626 0.000000 16 C 4.336268 3.964779 3.592622 2.567064 1.398178 17 C 4.834106 4.965838 4.735895 3.838490 2.399875 18 C 5.235233 5.726550 5.119212 4.367540 2.801926 19 C 5.061123 5.558023 4.437912 3.854396 2.415104 20 C 4.524976 4.648133 3.161146 2.586977 1.395406 21 C 5.669665 4.643138 2.498231 1.475729 2.421499 22 C 6.833608 5.524921 3.579626 2.567754 3.604820 23 C 8.826896 7.186664 5.644177 4.730535 5.829260 24 C 9.026532 7.612851 5.691736 4.790217 5.745885 25 C 10.389373 9.037844 7.010302 6.158537 7.019351 26 C 11.499000 10.007393 8.130659 7.293084 8.227597 27 C 12.764271 11.329782 9.365488 8.552039 9.422511 28 C 13.027498 11.768287 9.623059 8.834984 9.575102 29 C 12.065712 10.962968 8.703055 7.930820 8.565211 30 C 10.722713 9.592783 7.362332 6.557845 7.235480 31 C 14.400746 13.176115 10.995094 10.229279 10.928556 32 H 1.081618 3.130889 4.450751 5.275616 4.927759 33 H 3.147307 1.080318 2.848051 3.369256 4.163682 34 H 4.479264 3.732661 3.827615 2.795287 2.180166 35 H 6.035850 6.692015 6.195917 5.450901 3.885735 36 H 5.947996 5.250823 2.899896 2.193614 2.666095 37 H 9.653505 7.905125 6.556427 5.676224 6.790749 38 H 11.473021 9.843369 8.175113 7.340160 8.366432 39 H 13.633143 12.115715 10.247168 9.440239 10.354458 40 H 12.455265 11.502728 9.154369 8.424732 8.937767 41 H 10.015822 9.048033 6.724776 5.945217 6.499973 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769078 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671887 4.971233 4.254829 2.987007 22 C 4.474720 5.641984 6.060797 5.459848 4.277187 23 C 6.408365 7.592681 8.189992 7.755536 6.643752 24 C 6.517564 7.594728 7.959692 7.358781 6.286145 25 C 7.820589 8.806842 9.050460 8.391015 7.397354 26 C 8.938063 9.958851 10.296418 9.707908 8.707710 27 C 10.162491 11.119405 11.365120 10.734042 9.790837 28 C 10.402677 11.258926 11.333006 10.608560 9.745579 29 C 9.466575 10.260251 10.219283 9.422573 8.599481 30 C 8.142519 8.994663 9.022569 8.242517 7.350123 31 C 11.761754 12.569329 12.581609 11.838766 11.028556 32 H 4.991599 5.228974 5.482445 5.380887 5.081686 33 H 4.291659 5.436356 6.344417 6.226957 5.233998 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843335 3.890895 2.681398 37 H 7.263546 8.452240 9.128733 8.766446 7.671525 38 H 8.980459 10.069310 10.546059 10.045957 9.003872 39 H 11.042412 12.022513 12.328956 11.741179 10.787891 40 H 9.885421 10.581957 10.399935 9.539188 8.805970 41 H 7.480648 8.266129 8.179950 7.324972 6.469238 42 H 4.063395 5.019997 5.105654 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730216 3.019366 2.507698 1.400912 27 C 7.222874 5.986599 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421082 30 C 5.104431 4.161588 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596849 7.812233 9.863203 10.017688 11.360722 33 H 4.654356 5.288862 6.638593 7.237686 8.683235 34 H 3.870426 4.582640 6.218843 6.559052 7.926905 35 H 6.000511 7.045095 9.117850 8.853714 9.880129 36 H 1.085194 2.090698 4.461842 3.871138 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210313 4.846662 2.714177 2.746279 2.166531 39 H 8.159175 6.876607 5.058825 4.653252 3.404733 40 H 6.950268 6.187130 5.913882 4.624603 3.405423 41 H 4.471483 3.770238 4.065595 2.666618 2.148207 42 H 2.699242 3.903703 6.116553 5.923466 7.116791 43 H 2.778300 3.507889 5.245294 5.415556 6.729255 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502042 13.750758 13.965155 12.959522 11.631007 33 H 9.539221 10.890025 11.444712 10.749480 9.379874 34 H 8.928900 10.209136 10.590510 9.768197 8.424141 35 H 11.120484 12.141338 12.055467 10.926477 9.786663 36 H 6.254570 7.324993 7.311834 6.218242 4.919964 37 H 2.887105 4.220479 5.268554 5.306238 4.316675 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322989 9.471822 9.578285 8.555822 7.269472 43 H 7.741902 8.990975 9.345486 8.531639 7.206639 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863400 4.163150 0.000000 34 H 11.976614 5.207884 3.833238 0.000000 35 H 13.259133 6.136641 7.331234 4.263732 0.000000 36 H 8.628512 6.780578 5.431962 4.510083 5.818980 37 H 6.600411 10.705363 7.251569 6.964306 10.039981 38 H 4.577451 12.506193 9.271475 8.840972 11.399327 39 H 2.671262 14.638913 11.610163 11.020556 13.105583 40 H 2.674189 13.298602 11.376398 10.287835 11.048660 41 H 4.595639 10.878352 8.946776 7.876824 8.932110 42 H 10.900769 4.582655 3.831870 4.532571 6.144571 43 H 10.719468 5.131384 2.764342 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611533 2.214944 0.000000 39 H 8.327159 4.663532 2.452277 0.000000 40 H 6.540515 6.331596 4.959713 4.304059 0.000000 41 H 4.107983 4.799470 4.300900 4.958593 2.480097 42 H 2.674048 7.092487 8.497844 10.406811 8.890741 43 H 3.320305 6.076496 7.705911 9.815244 9.060320 41 42 43 41 H 0.000000 42 H 6.525497 0.000000 43 H 6.688720 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940097680 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000039 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 556. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 765 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 556. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3326 227. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000819 0.000000101 0.000000238 2 9 -0.000001184 -0.000001352 0.000000592 3 9 -0.000001214 0.000000026 -0.000000429 4 8 0.000000053 -0.000000021 0.000000063 5 1 0.000000123 -0.000000323 0.000000291 6 7 -0.000000781 0.000000296 -0.000000530 7 7 -0.000001171 0.000000338 -0.000000684 8 7 -0.000000670 0.000000395 -0.000000570 9 7 0.000000363 0.000000154 0.000000065 10 7 0.000001588 0.000000330 0.000000350 11 6 -0.000001199 0.000000251 -0.000000639 12 6 -0.000000434 0.000000354 -0.000000445 13 6 -0.000000475 0.000000445 -0.000000512 14 6 -0.000000365 0.000000031 -0.000000174 15 6 -0.000000795 -0.000000377 -0.000000052 16 6 -0.000000746 -0.000000678 0.000000261 17 6 -0.000001180 -0.000000971 0.000000349 18 6 -0.000001619 -0.000001008 0.000000209 19 6 -0.000001643 -0.000000757 -0.000000104 20 6 -0.000001229 -0.000000364 -0.000000230 21 6 -0.000000149 0.000000070 -0.000000127 22 6 0.000000320 0.000000058 0.000000049 23 6 0.000001210 0.000000141 0.000000318 24 6 0.000000855 0.000000158 0.000000196 25 6 0.000001024 0.000000201 0.000000237 26 6 0.000001532 0.000000250 0.000000363 27 6 0.000001667 0.000000281 0.000000417 28 6 0.000001318 0.000000257 0.000000294 29 6 0.000000823 0.000000226 0.000000151 30 6 0.000000688 0.000000163 0.000000108 31 6 0.000001480 0.000000302 0.000000324 32 1 -0.000001568 0.000000218 -0.000000750 33 1 -0.000000039 0.000000398 -0.000000318 34 1 -0.000000469 -0.000000695 0.000000372 35 1 -0.000001890 -0.000001328 0.000000306 36 1 -0.000000469 0.000000110 -0.000000242 37 1 0.000001577 0.000000167 0.000000454 38 1 0.000001810 0.000000278 0.000000475 39 1 0.000002069 0.000000335 0.000000518 40 1 0.000000542 0.000000189 0.000000058 41 1 0.000000287 0.000000131 0.000000010 42 1 -0.000000744 0.000000530 -0.000000690 43 1 -0.000000116 0.000000688 -0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 RMS 0.000000014 Search for a local minimum. Step number 159 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 1.14D-11 DEPred=-4.85D-12 R=-2.35D+00 Trust test=-2.35D+00 RLast= 9.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-4.30014724D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 -0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 -0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 -0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94746 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 -0.00000 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-3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 -0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 -0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 -0.00001 -0.00001 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 -3.08218 -0.00000 0.00000 -0.00004 -0.00004 -3.08223 D80 0.05959 -0.00000 0.00000 -0.00004 -0.00004 0.05954 D81 0.07058 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-0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 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=-4.661870D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196453 5.350187 7.723162 2 9 0 -0.349438 7.412024 1.489274 3 9 0 2.971395 10.154755 4.811133 4 8 0 2.745321 5.923761 5.047995 5 1 0 1.798633 5.737164 4.995730 6 7 0 5.143337 6.097617 1.608027 7 7 0 4.904023 8.155725 2.515010 8 7 0 4.750550 7.200113 3.456645 9 7 0 1.891741 7.720057 8.748354 10 7 0 -0.117105 9.163173 15.934884 11 6 0 5.137806 7.444179 1.428355 12 6 0 4.891393 5.983101 2.897807 13 6 0 4.430258 7.545458 4.817260 14 6 0 2.935066 7.315247 5.140264 15 6 0 2.024675 8.095435 4.133446 16 6 0 1.202128 7.392411 3.247966 17 6 0 0.435213 8.101038 2.335399 18 6 0 0.406689 9.497941 2.326270 19 6 0 1.253113 10.175411 3.178922 20 6 0 2.059716 9.487338 4.041068 21 6 0 2.584430 7.837525 6.475201 22 6 0 2.216608 7.116234 7.597412 23 6 0 1.753641 5.498227 9.345099 24 6 0 1.639257 6.840775 9.727414 25 6 0 1.264653 7.316666 11.067937 26 6 0 1.062203 6.429261 12.132869 27 6 0 0.706589 6.900056 13.386409 28 6 0 0.548777 8.276652 13.592380 29 6 0 0.751118 9.173229 12.534596 30 6 0 1.106025 8.692035 11.285536 31 6 0 0.181528 8.766094 14.884555 32 1 0 5.317185 7.915513 0.471503 33 1 0 4.802893 5.067307 3.464002 34 1 0 1.185821 6.309765 3.205638 35 1 0 -0.324369 9.998844 1.692552 36 1 0 2.602152 8.914918 6.603878 37 1 0 1.589027 4.616059 9.948806 38 1 0 1.185022 5.360338 11.995459 39 1 0 0.551840 6.208742 14.207460 40 1 0 0.628647 10.238493 12.697453 41 1 0 1.264249 9.377138 10.460277 42 1 0 4.686267 8.593316 4.959626 43 1 0 5.020474 6.926680 5.497961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042307 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829176 5.649101 5.606923 4.196914 4.774254 7 N 6.505906 5.404080 3.606016 4.007202 4.652618 8 N 5.305544 5.470406 3.705393 2.860492 3.636319 9 N 2.600030 7.603421 4.753431 4.200944 4.245317 10 N 9.344720 14.553218 11.587058 11.713736 11.622077 11 C 7.256786 5.487677 4.846003 4.597548 5.175919 12 C 5.563032 5.611783 4.974928 3.038496 3.745255 13 C 4.272396 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521124 16 C 5.018639 2.345366 3.633778 2.788992 2.479987 17 C 6.300566 1.344003 4.096247 4.175561 3.811059 18 C 7.038008 2.371358 3.630932 5.064755 4.817360 19 C 6.694983 3.613777 2.370029 4.878180 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800699 2.878961 2.392759 2.686601 22 C 1.770633 6.631850 4.191141 2.863748 2.974102 23 C 1.687803 8.354612 6.612338 4.430531 4.356159 24 C 2.559170 8.494009 6.076748 4.895023 4.861295 25 C 3.990340 9.714173 7.079217 6.353917 6.296956 26 C 4.679364 10.781682 8.433987 7.299579 7.208334 27 C 6.057571 11.954879 9.447633 8.639371 8.540982 28 C 6.762157 12.167151 9.300895 9.130576 9.050609 29 C 6.313046 11.238871 8.095981 8.401493 8.350948 30 C 5.004747 9.986168 6.894712 7.018372 6.983740 31 C 8.186202 13.474012 10.544457 10.555084 10.467966 32 H 8.300989 5.779271 5.417501 5.614787 6.131398 33 H 5.001399 5.995312 5.572367 2.734256 3.438093 34 H 4.727598 2.553019 4.533193 2.444446 1.976825 35 H 8.020774 2.594916 4.540035 6.106414 5.794828 36 H 3.758284 6.093419 2.210763 3.374654 3.651014 37 H 2.421034 9.118046 7.680090 5.202408 5.082694 38 H 4.390401 10.814061 8.819983 7.142775 7.036670 39 H 6.744479 12.806735 10.474551 9.422758 9.307677 40 H 7.148226 11.600382 8.227365 9.033905 8.997076 41 H 4.957534 9.324407 5.952467 6.588792 6.587583 42 H 4.934996 6.228733 2.323989 3.301758 4.061691 43 H 3.925805 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936729 6.036995 0.000000 10 N 15.566910 14.363833 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524445 12 C 1.319137 2.206125 1.346571 6.800281 14.323522 13 C 3.592200 2.428422 1.439835 4.682739 12.120110 14 C 4.340021 3.387500 2.478672 3.777659 11.369010 15 C 4.482752 3.303576 2.947890 4.632057 12.041645 16 C 4.460831 3.850181 3.559750 5.553123 12.877650 17 C 5.168094 4.472753 4.548736 6.587307 13.652076 18 C 5.874853 4.697146 5.042508 6.827108 13.622805 19 C 5.850637 4.224814 4.600174 6.120064 12.869215 20 C 5.188314 3.491722 3.579600 5.030908 12.095723 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743593 5.842392 4.855291 1.339705 8.896607 23 C 8.468269 7.977299 6.822885 2.304714 7.768963 24 C 8.874418 8.025369 7.009409 1.339942 6.856459 25 C 10.296609 9.332823 8.372385 2.436479 5.385724 26 C 11.293269 10.499689 9.459122 3.716078 4.829116 27 C 12.611856 11.721027 10.725851 4.856804 3.506407 28 C 13.018559 11.903399 11.024834 5.057464 2.591648 29 C 12.171314 10.893761 10.114240 4.212881 3.509397 30 C 10.802086 9.572593 8.763557 2.828319 4.830575 31 C 14.422431 13.254439 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437892 33 H 2.149903 3.232512 2.133460 6.590619 14.018039 34 H 4.273090 4.208273 3.682800 5.762720 13.110044 35 H 6.717330 5.604427 6.058030 7.738756 14.268333 36 H 6.273223 4.753296 4.178666 2.555611 9.722328 37 H 9.186769 8.875796 7.669467 3.341785 7.708454 38 H 11.140493 10.560496 9.434464 4.075711 5.628158 39 H 13.410440 12.627178 11.584127 5.820761 3.487140 40 H 12.669043 11.238279 10.564771 4.851115 3.491908 41 H 10.206121 8.824232 8.120628 2.463807 5.650243 42 H 4.203646 2.493000 2.050390 4.788153 11.993890 43 H 3.979199 3.228329 2.077160 4.580772 11.845927 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260436 1.546910 0.000000 15 C 4.175313 3.769195 2.560646 1.565626 0.000000 16 C 4.336268 3.964775 3.592622 2.567064 1.398178 17 C 4.834106 4.965834 4.735894 3.838490 2.399875 18 C 5.235232 5.726546 5.119212 4.367540 2.801926 19 C 5.061122 5.558019 4.437912 3.854396 2.415104 20 C 4.524975 4.648130 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498230 1.475729 2.421499 22 C 6.833608 5.524921 3.579626 2.567754 3.604820 23 C 8.826898 7.186665 5.644179 4.730534 5.829259 24 C 9.026534 7.612852 5.691737 4.790218 5.745884 25 C 10.389374 9.037846 7.010304 6.158537 7.019350 26 C 11.499009 10.007403 8.130672 7.293086 8.227591 27 C 12.764278 11.329791 9.365499 8.552040 9.422505 28 C 13.027498 11.768287 9.623060 8.834984 9.575100 29 C 12.065705 10.962960 8.703045 7.930818 8.565215 30 C 10.722706 9.592775 7.362320 6.557843 7.235485 31 C 14.400745 13.176115 10.995094 10.229278 10.928555 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369254 4.163677 34 H 4.479265 3.732658 3.827615 2.795287 2.180165 35 H 6.035849 6.692011 6.195917 5.450901 3.885735 36 H 5.947996 5.250823 2.899896 2.193614 2.666095 37 H 9.653506 7.905126 6.556427 5.676223 6.790748 38 H 11.473037 9.843388 8.175136 7.340165 8.366422 39 H 13.633155 12.115729 10.247185 9.440241 10.354449 40 H 12.455251 11.502714 9.154351 8.424728 8.937775 41 H 10.015807 9.048017 6.724753 5.945213 6.499985 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671888 4.971233 4.254829 2.987007 22 C 4.474720 5.641984 6.060797 5.459848 4.277187 23 C 6.408363 7.592679 8.189990 7.755534 6.643751 24 C 6.517563 7.594726 7.959691 7.358780 6.286144 25 C 7.820587 8.806840 9.050458 8.391014 7.397353 26 C 8.938050 9.958834 10.296401 9.707896 8.707704 27 C 10.162480 11.119390 11.365105 10.734031 9.790832 28 C 10.402675 11.258924 11.333004 10.608557 9.745577 29 C 9.466584 10.260264 10.219295 9.422580 8.599484 30 C 8.142530 8.994678 9.022583 8.242526 7.350127 31 C 11.761753 12.569327 12.581606 11.838763 11.028554 32 H 4.991600 5.228975 5.482445 5.380886 5.081685 33 H 4.291653 5.436350 6.344412 6.226952 5.233994 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843336 3.890896 2.681399 37 H 7.263544 8.452238 9.128732 8.766446 7.671524 38 H 8.980437 10.069281 10.546031 10.045939 9.003864 39 H 11.042393 12.022488 12.328932 11.741163 10.787883 40 H 9.885438 10.581980 10.399958 9.539202 8.805976 41 H 7.480670 8.266159 8.179980 7.324992 6.469248 42 H 4.063394 5.019997 5.105653 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025744 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415588 6.329919 5.216392 4.264839 2.794077 29 C 6.470039 5.545690 4.968258 3.756249 2.421082 30 C 5.104428 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620882 5.694553 4.223811 32 H 6.596849 7.812233 9.863205 10.017689 11.360723 33 H 4.654354 5.288861 6.638594 7.237687 8.683236 34 H 3.870426 4.582640 6.218841 6.559050 7.926904 35 H 6.000512 7.045095 9.117848 8.853712 9.880127 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210318 4.846665 2.714176 2.746280 2.166531 39 H 8.159178 6.876608 5.058826 4.653252 3.404733 40 H 6.950263 6.187128 5.913884 4.624603 3.405423 41 H 4.471478 3.770235 4.065597 2.666618 2.148207 42 H 2.699242 3.903703 6.116554 5.923467 7.116792 43 H 2.778300 3.507890 5.245297 5.415559 6.729258 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502050 13.750765 13.965155 12.959515 11.631000 33 H 9.539232 10.890034 11.444713 10.749473 9.379866 34 H 8.928886 10.209123 10.590509 9.768206 8.424152 35 H 11.120464 12.141320 12.055465 10.926492 9.786681 36 H 6.254572 7.324995 7.311832 6.218237 4.919959 37 H 2.887105 4.220481 5.268557 5.306242 4.316679 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323003 9.471834 9.578285 8.555809 7.269458 43 H 7.741921 8.990992 9.345487 8.531625 7.206623 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863401 4.163150 0.000000 34 H 11.976613 5.207887 3.833232 0.000000 35 H 13.259131 6.136641 7.331228 4.263732 0.000000 36 H 8.628510 6.780578 5.431960 4.510083 5.818981 37 H 6.600414 10.705364 7.251569 6.964304 10.039980 38 H 4.577451 12.506208 9.271495 8.840948 11.399293 39 H 2.671262 14.638924 11.610178 11.020537 13.105554 40 H 2.674189 13.298590 11.376385 10.287853 11.048689 41 H 4.595639 10.878338 8.946760 7.876847 8.932146 42 H 10.900768 4.582654 3.831871 4.532571 6.144571 43 H 10.719468 5.131384 2.764344 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611539 2.214940 0.000000 39 H 8.327162 4.663532 2.452276 0.000000 40 H 6.540507 6.331601 4.959713 4.304058 0.000000 41 H 4.107973 4.799475 4.300900 4.958593 2.480097 42 H 2.674047 7.092488 8.497871 10.406830 8.890718 43 H 3.320305 6.076498 7.705946 9.815269 9.060295 41 42 43 41 H 0.000000 42 H 6.525469 0.000000 43 H 6.688688 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940866564 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2151 449. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3057 2925. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000877 0.000000104 0.000000249 2 9 -0.000001188 -0.000001345 0.000000593 3 9 -0.000001236 0.000000000 -0.000000488 4 8 0.000000076 -0.000000037 0.000000043 5 1 0.000000104 -0.000000322 0.000000287 6 7 -0.000000754 0.000000290 -0.000000504 7 7 -0.000001170 0.000000306 -0.000000684 8 7 -0.000000681 0.000000370 -0.000000529 9 7 0.000000394 0.000000096 0.000000045 10 7 0.000001597 0.000000327 0.000000342 11 6 -0.000001216 0.000000280 -0.000000687 12 6 -0.000000443 0.000000374 -0.000000440 13 6 -0.000000450 0.000000434 -0.000000506 14 6 -0.000000278 0.000000016 -0.000000137 15 6 -0.000000765 -0.000000335 0.000000016 16 6 -0.000000811 -0.000000709 0.000000214 17 6 -0.000001204 -0.000001079 0.000000331 18 6 -0.000001605 -0.000001037 0.000000162 19 6 -0.000001577 -0.000000619 -0.000000044 20 6 -0.000001242 -0.000000334 -0.000000170 21 6 -0.000000200 0.000000086 -0.000000100 22 6 0.000000276 0.000000114 0.000000026 23 6 0.000001140 0.000000161 0.000000330 24 6 0.000000877 0.000000162 0.000000191 25 6 0.000001035 0.000000191 0.000000238 26 6 0.000001539 0.000000259 0.000000394 27 6 0.000001697 0.000000291 0.000000401 28 6 0.000001325 0.000000268 0.000000286 29 6 0.000000807 0.000000195 0.000000135 30 6 0.000000656 0.000000185 0.000000128 31 6 0.000001463 0.000000300 0.000000323 32 1 -0.000001565 0.000000219 -0.000000762 33 1 -0.000000041 0.000000401 -0.000000327 34 1 -0.000000465 -0.000000704 0.000000360 35 1 -0.000001924 -0.000001306 0.000000290 36 1 -0.000000455 0.000000083 -0.000000254 37 1 0.000001572 0.000000173 0.000000467 38 1 0.000001830 0.000000276 0.000000467 39 1 0.000002078 0.000000334 0.000000523 40 1 0.000000531 0.000000188 0.000000054 41 1 0.000000275 0.000000125 0.000000006 42 1 -0.000000742 0.000000527 -0.000000684 43 1 -0.000000138 0.000000691 -0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000014 Search for a local minimum. Step number 160 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 3.64D-12 DEPred=-4.66D-12 R=-7.80D-01 Trust test=-7.80D-01 RLast= 9.05D-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 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-3.72868920D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 -0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 -0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 -0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 -0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 -0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 -0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 0.00000 0.00000 -0.00000 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0.07058 D82 -3.07088 0.00000 0.00000 0.00004 0.00004 -3.07084 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00000 0.00000 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00256 D86 -3.13376 0.00000 0.00000 0.00000 0.00000 -3.13375 D87 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.949721D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196441 5.350187 7.723159 2 9 0 -0.349438 7.412045 1.489272 3 9 0 2.971410 10.154754 4.811135 4 8 0 2.745312 5.923761 5.047993 5 1 0 1.798623 5.737169 4.995727 6 7 0 5.143334 6.097606 1.608029 7 7 0 4.904025 8.155714 2.515011 8 7 0 4.750550 7.200103 3.456646 9 7 0 1.891741 7.720058 8.748353 10 7 0 -0.117104 9.163169 15.934885 11 6 0 5.137807 7.444168 1.428356 12 6 0 4.891390 5.983091 2.897808 13 6 0 4.430258 7.545449 4.817261 14 6 0 2.935064 7.315246 5.140264 15 6 0 2.024678 8.095439 4.133446 16 6 0 1.202128 7.392421 3.247965 17 6 0 0.435216 8.101053 2.335398 18 6 0 0.406701 9.497956 2.326271 19 6 0 1.253128 10.175421 3.178924 20 6 0 2.059727 9.487343 4.041069 21 6 0 2.584430 7.837524 6.475201 22 6 0 2.216604 7.116234 7.597410 23 6 0 1.753631 5.498228 9.345096 24 6 0 1.639253 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062246 6.429264 12.132879 27 6 0 0.706632 6.900058 13.386419 28 6 0 0.548776 8.276651 13.592381 29 6 0 0.751075 9.173225 12.534586 30 6 0 1.105981 8.692032 11.285526 31 6 0 0.181528 8.766092 14.884556 32 1 0 5.317187 7.915501 0.471504 33 1 0 4.802887 5.067297 3.464003 34 1 0 1.185815 6.309775 3.205635 35 1 0 -0.324355 9.998865 1.692554 36 1 0 2.602157 8.914917 6.603879 37 1 0 1.589009 4.616060 9.948803 38 1 0 1.185102 5.360344 11.995477 39 1 0 0.551918 6.208746 14.207479 40 1 0 0.628569 10.238487 12.697436 41 1 0 1.264173 9.377133 10.460259 42 1 0 4.686272 8.593305 4.959628 43 1 0 5.020470 6.926667 5.497962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042308 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829175 5.649106 5.606924 4.196914 4.774255 7 N 6.505905 5.404078 3.606016 4.007200 4.652616 8 N 5.305543 5.470407 3.705394 2.860491 3.636319 9 N 2.600030 7.603421 4.753432 4.200944 4.245317 10 N 9.344719 14.553218 11.587061 11.713737 11.622077 11 C 7.256785 5.487677 4.846003 4.597547 5.175918 12 C 5.563032 5.611788 4.974929 3.038497 3.745257 13 C 4.272395 5.825702 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521124 16 C 5.018639 2.345366 3.633778 2.788992 2.479987 17 C 6.300567 1.344003 4.096247 4.175561 3.811060 18 C 7.038008 2.371358 3.630932 5.064755 4.817361 19 C 6.694983 3.613777 2.370029 4.878181 4.826637 20 C 5.540084 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800698 2.878962 2.392759 2.686601 22 C 1.770634 6.631849 4.191141 2.863748 2.974102 23 C 1.687803 8.354614 6.612339 4.430532 4.356160 24 C 2.559169 8.494010 6.076748 4.895023 4.861295 25 C 3.990339 9.714175 7.079217 6.353917 6.296956 26 C 4.679363 10.781701 8.433985 7.299579 7.208341 27 C 6.057570 11.954896 9.447632 8.639371 8.540988 28 C 6.762156 12.167151 9.300897 9.130576 9.050609 29 C 6.313045 11.238855 8.095985 8.401493 8.350942 30 C 5.004747 9.986150 6.894716 7.018372 6.983733 31 C 8.186201 13.474012 10.544459 10.555085 10.467965 32 H 8.300987 5.779270 5.417502 5.614785 6.131396 33 H 5.001399 5.995319 5.572368 2.734258 3.438097 34 H 4.727599 2.553019 4.533193 2.444446 1.976826 35 H 8.020774 2.594916 4.540035 6.106414 5.794828 36 H 3.758284 6.093418 2.210763 3.374654 3.651013 37 H 2.421034 9.118046 7.680090 5.202409 5.082694 38 H 4.390400 10.814094 8.819979 7.142775 7.036682 39 H 6.744478 12.806762 10.474550 9.422759 9.307686 40 H 7.148226 11.600354 8.227372 9.033905 8.997066 41 H 4.957533 9.324372 5.952474 6.588792 6.587570 42 H 4.934995 6.228734 2.323989 3.301758 4.061691 43 H 3.925803 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936729 6.036995 0.000000 10 N 15.566911 14.363834 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079302 8.012204 15.524447 12 C 1.319137 2.206125 1.346571 6.800281 14.323522 13 C 3.592200 2.428422 1.439835 4.682739 12.120111 14 C 4.340021 3.387498 2.478672 3.777659 11.369011 15 C 4.482754 3.303574 2.947891 4.632056 12.041646 16 C 4.460834 3.850179 3.559751 5.553123 12.877650 17 C 5.168098 4.472751 4.548737 6.587307 13.652077 18 C 5.874857 4.697144 5.042510 6.827108 13.622806 19 C 5.850640 4.224814 4.600175 6.120063 12.869217 20 C 5.188317 3.491722 3.579601 5.030908 12.095724 21 C 5.767553 4.600529 3.769623 2.379251 9.926795 22 C 6.743593 5.842391 4.855290 1.339705 8.896608 23 C 8.468268 7.977298 6.822884 2.304714 7.768962 24 C 8.874417 8.025368 7.009407 1.339942 6.856458 25 C 10.296608 9.332822 8.372384 2.436479 5.385724 26 C 11.293261 10.499680 9.459112 3.716077 4.829116 27 C 12.611849 11.721019 10.725842 4.856804 3.506407 28 C 13.018559 11.903400 11.024834 5.057465 2.591648 29 C 12.171320 10.893769 10.114248 4.212882 3.509397 30 C 10.802093 9.572602 8.763566 2.828320 4.830575 31 C 14.422431 13.254440 12.406668 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437894 33 H 2.149903 3.232512 2.133460 6.590620 14.018038 34 H 4.273092 4.208270 3.682801 5.762720 13.110044 35 H 6.717334 5.604427 6.058031 7.738756 14.268334 36 H 6.273224 4.753296 4.178666 2.555612 9.722330 37 H 9.186769 8.875795 7.669466 3.341785 7.708450 38 H 11.140477 10.560479 9.434446 4.075709 5.628158 39 H 13.410429 12.627166 11.584114 5.820760 3.487140 40 H 12.669055 11.238293 10.564786 4.851117 3.491907 41 H 10.206134 8.824248 8.120645 2.463810 5.650243 42 H 4.203646 2.493001 2.050390 4.788152 11.993892 43 H 3.979198 3.228329 2.077160 4.580771 11.845927 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769198 2.560646 1.565626 0.000000 16 C 4.336268 3.964779 3.592622 2.567064 1.398178 17 C 4.834106 4.965838 4.735895 3.838490 2.399875 18 C 5.235233 5.726550 5.119212 4.367540 2.801926 19 C 5.061123 5.558022 4.437912 3.854396 2.415104 20 C 4.524976 4.648133 3.161146 2.586977 1.395406 21 C 5.669665 4.643138 2.498231 1.475729 2.421499 22 C 6.833608 5.524921 3.579626 2.567754 3.604820 23 C 8.826896 7.186664 5.644178 4.730534 5.829260 24 C 9.026533 7.612852 5.691736 4.790217 5.745885 25 C 10.389374 9.037845 7.010303 6.158537 7.019350 26 C 11.499001 10.007394 8.130661 7.293084 8.227596 27 C 12.764272 11.329783 9.365490 8.552039 9.422510 28 C 13.027498 11.768287 9.623060 8.834984 9.575101 29 C 12.065712 10.962967 8.703054 7.930820 8.565211 30 C 10.722713 9.592783 7.362331 6.557845 7.235480 31 C 14.400746 13.176115 10.995095 10.229279 10.928556 32 H 1.081618 3.130889 4.450751 5.275616 4.927759 33 H 3.147307 1.080318 2.848051 3.369256 4.163682 34 H 4.479264 3.732662 3.827615 2.795287 2.180166 35 H 6.035850 6.692015 6.195917 5.450901 3.885735 36 H 5.947996 5.250823 2.899896 2.193614 2.666095 37 H 9.653505 7.905126 6.556427 5.676224 6.790748 38 H 11.473022 9.843371 8.175115 7.340161 8.366431 39 H 13.633144 12.115716 10.247170 9.440239 10.354456 40 H 12.455264 11.502727 9.154368 8.424732 8.937767 41 H 10.015820 9.048032 6.724774 5.945217 6.499974 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769078 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671887 4.971233 4.254829 2.987007 22 C 4.474719 5.641984 6.060797 5.459847 4.277187 23 C 6.408364 7.592680 8.189991 7.755535 6.643752 24 C 6.517563 7.594727 7.959691 7.358781 6.286144 25 C 7.820588 8.806841 9.050459 8.391015 7.397353 26 C 8.938061 9.958849 10.296415 9.707906 8.707709 27 C 10.162489 11.119403 11.365118 10.734040 9.790836 28 C 10.402676 11.258925 11.333005 10.608559 9.745578 29 C 9.466575 10.260251 10.219283 9.422572 8.599481 30 C 8.142519 8.994663 9.022569 8.242517 7.350122 31 C 11.761753 12.569328 12.581607 11.838765 11.028556 32 H 4.991599 5.228974 5.482445 5.380887 5.081686 33 H 4.291659 5.436356 6.344417 6.226957 5.233998 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843335 3.890895 2.681398 37 H 7.263545 8.452239 9.128732 8.766446 7.671524 38 H 8.980456 10.069307 10.546055 10.045955 9.003871 39 H 11.042409 12.022510 12.328953 11.741177 10.787890 40 H 9.885421 10.581958 10.399936 9.539188 8.805970 41 H 7.480649 8.266130 8.179952 7.324973 6.469239 42 H 4.063395 5.019997 5.105654 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730216 3.019366 2.507698 1.400912 27 C 7.222874 5.986599 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421082 30 C 5.104431 4.161588 3.792770 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596849 7.812233 9.863203 10.017688 11.360722 33 H 4.654356 5.288862 6.638594 7.237687 8.683235 34 H 3.870426 4.582640 6.218843 6.559051 7.926905 35 H 6.000511 7.045095 9.117848 8.853713 9.880128 36 H 1.085194 2.090698 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210313 4.846662 2.714177 2.746279 2.166531 39 H 8.159176 6.876607 5.058825 4.653252 3.404733 40 H 6.950267 6.187130 5.913882 4.624603 3.405423 41 H 4.471483 3.770237 4.065595 2.666618 2.148207 42 H 2.699242 3.903703 6.116553 5.923466 7.116791 43 H 2.778300 3.507889 5.245295 5.415557 6.729256 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502043 13.750759 13.965155 12.959522 11.631007 33 H 9.539222 10.890026 11.444712 10.749480 9.379874 34 H 8.928898 10.209134 10.590509 9.768197 8.424141 35 H 11.120481 12.141335 12.055466 10.926477 9.786663 36 H 6.254570 7.324994 7.311834 6.218241 4.919964 37 H 2.887105 4.220479 5.268554 5.306238 4.316676 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322990 9.471823 9.578286 8.555821 7.269471 43 H 7.741904 8.990977 9.345486 8.531638 7.206638 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863401 4.163150 0.000000 34 H 11.976613 5.207885 3.833238 0.000000 35 H 13.259131 6.136641 7.331234 4.263732 0.000000 36 H 8.628512 6.780578 5.431962 4.510083 5.818980 37 H 6.600411 10.705364 7.251569 6.964305 10.039980 38 H 4.577451 12.506194 9.271477 8.840969 11.399323 39 H 2.671262 14.638914 11.610164 11.020553 13.105579 40 H 2.674189 13.298601 11.376397 10.287836 11.048661 41 H 4.595639 10.878351 8.946775 7.876826 8.932112 42 H 10.900769 4.582655 3.831870 4.532571 6.144571 43 H 10.719468 5.131384 2.764342 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611533 2.214943 0.000000 39 H 8.327159 4.663531 2.452277 0.000000 40 H 6.540514 6.331596 4.959713 4.304059 0.000000 41 H 4.107982 4.799471 4.300900 4.958593 2.480097 42 H 2.674047 7.092488 8.497847 10.406813 8.890739 43 H 3.320305 6.076497 7.705915 9.815246 9.060319 41 42 43 41 H 0.000000 42 H 6.525495 0.000000 43 H 6.688718 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940328000 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3393 2691. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2495 1709. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000823 0.000000100 0.000000234 2 9 -0.000001183 -0.000001351 0.000000590 3 9 -0.000001228 0.000000021 -0.000000441 4 8 0.000000061 -0.000000028 0.000000063 5 1 0.000000120 -0.000000321 0.000000291 6 7 -0.000000781 0.000000296 -0.000000528 7 7 -0.000001171 0.000000332 -0.000000690 8 7 -0.000000666 0.000000397 -0.000000570 9 7 0.000000368 0.000000150 0.000000050 10 7 0.000001590 0.000000329 0.000000347 11 6 -0.000001201 0.000000266 -0.000000641 12 6 -0.000000437 0.000000350 -0.000000439 13 6 -0.000000478 0.000000441 -0.000000517 14 6 -0.000000366 0.000000046 -0.000000159 15 6 -0.000000801 -0.000000372 -0.000000060 16 6 -0.000000742 -0.000000672 0.000000271 17 6 -0.000001182 -0.000000954 0.000000349 18 6 -0.000001618 -0.000001018 0.000000216 19 6 -0.000001657 -0.000000753 -0.000000119 20 6 -0.000001211 -0.000000374 -0.000000221 21 6 -0.000000147 0.000000068 -0.000000143 22 6 0.000000316 0.000000070 0.000000048 23 6 0.000001206 0.000000134 0.000000324 24 6 0.000000855 0.000000158 0.000000210 25 6 0.000001023 0.000000202 0.000000236 26 6 0.000001530 0.000000250 0.000000370 27 6 0.000001666 0.000000292 0.000000419 28 6 0.000001317 0.000000261 0.000000300 29 6 0.000000821 0.000000217 0.000000160 30 6 0.000000687 0.000000164 0.000000109 31 6 0.000001480 0.000000298 0.000000315 32 1 -0.000001566 0.000000217 -0.000000750 33 1 -0.000000039 0.000000394 -0.000000317 34 1 -0.000000468 -0.000000698 0.000000370 35 1 -0.000001882 -0.000001329 0.000000311 36 1 -0.000000468 0.000000106 -0.000000242 37 1 0.000001575 0.000000162 0.000000458 38 1 0.000001811 0.000000275 0.000000475 39 1 0.000002070 0.000000335 0.000000518 40 1 0.000000542 0.000000190 0.000000057 41 1 0.000000287 0.000000132 0.000000006 42 1 -0.000000743 0.000000531 -0.000000690 43 1 -0.000000114 0.000000687 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002070 RMS 0.000000723 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 0.000000014 Search for a local minimum. Step number 161 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= -1.77D-11 DEPred=-3.95D-12 R= 4.49D+00 Trust test= 4.49D+00 RLast= 8.34D-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 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.74667292D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 -0.00000 0.00000 0.00000 0.00000 1.94746 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 -0.00000 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1.02253 D45 0.09482 -0.00000 0.00000 -0.00000 -0.00000 0.09482 D46 -3.03372 -0.00000 0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96088 -0.00000 0.00000 -0.00000 -0.00000 -1.96088 D48 1.19377 -0.00000 0.00000 -0.00000 -0.00000 1.19377 D49 2.22410 -0.00000 0.00000 -0.00000 -0.00000 2.22410 D50 -0.90444 -0.00000 0.00000 -0.00000 -0.00000 -0.90444 D51 -3.10619 -0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 -0.00000 0.00000 0.00000 0.00000 -0.03186 D53 -0.02331 -0.00000 0.00000 -0.00000 -0.00000 -0.02331 D54 3.05102 -0.00000 0.00000 0.00000 0.00000 3.05102 D55 0.06023 -0.00000 0.00000 -0.00000 -0.00000 0.06023 D56 -3.12382 0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 -0.00000 0.00000 -0.00000 -0.00000 -3.02156 D58 0.07757 0.00000 0.00000 0.00000 0.00000 0.07757 D59 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 0.00000 0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 -0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 -0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 -0.00000 -0.00000 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 -3.08219 -0.00000 0.00000 -0.00004 -0.00004 -3.08223 D80 0.05958 -0.00000 0.00000 -0.00004 -0.00004 0.05954 D81 0.07058 -0.00000 0.00000 -0.00004 -0.00004 0.07054 D82 -3.07084 -0.00000 0.00000 -0.00004 -0.00004 -3.07088 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D85 0.00256 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00000 -0.00000 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D88 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D90 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 0.00000 0.00000 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.977563D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196453 5.350187 7.723162 2 9 0 -0.349439 7.412024 1.489274 3 9 0 2.971395 10.154755 4.811133 4 8 0 2.745321 5.923761 5.047995 5 1 0 1.798633 5.737164 4.995730 6 7 0 5.143337 6.097618 1.608027 7 7 0 4.904023 8.155725 2.515010 8 7 0 4.750550 7.200113 3.456645 9 7 0 1.891742 7.720057 8.748354 10 7 0 -0.117105 9.163173 15.934884 11 6 0 5.137806 7.444179 1.428355 12 6 0 4.891394 5.983101 2.897807 13 6 0 4.430258 7.545458 4.817260 14 6 0 2.935066 7.315247 5.140264 15 6 0 2.024675 8.095435 4.133446 16 6 0 1.202128 7.392411 3.247966 17 6 0 0.435212 8.101038 2.335399 18 6 0 0.406689 9.497940 2.326271 19 6 0 1.253113 10.175411 3.178922 20 6 0 2.059716 9.487338 4.041068 21 6 0 2.584430 7.837525 6.475201 22 6 0 2.216608 7.116234 7.597412 23 6 0 1.753641 5.498227 9.345099 24 6 0 1.639257 6.840775 9.727414 25 6 0 1.264653 7.316666 11.067937 26 6 0 1.062202 6.429261 12.132869 27 6 0 0.706588 6.900056 13.386409 28 6 0 0.548777 8.276652 13.592380 29 6 0 0.751118 9.173229 12.534596 30 6 0 1.106025 8.692035 11.285536 31 6 0 0.181528 8.766094 14.884555 32 1 0 5.317185 7.915513 0.471503 33 1 0 4.802894 5.067307 3.464002 34 1 0 1.185821 6.309765 3.205638 35 1 0 -0.324369 9.998844 1.692553 36 1 0 2.602152 8.914918 6.603878 37 1 0 1.589027 4.616059 9.948806 38 1 0 1.185021 5.360338 11.995459 39 1 0 0.551840 6.208742 14.207460 40 1 0 0.628647 10.238493 12.697453 41 1 0 1.264250 9.377138 10.460277 42 1 0 4.686267 8.593316 4.959626 43 1 0 5.020474 6.926680 5.497960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042307 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829176 5.649102 5.606923 4.196914 4.774254 7 N 6.505906 5.404080 3.606016 4.007202 4.652618 8 N 5.305545 5.470406 3.705393 2.860492 3.636319 9 N 2.600030 7.603421 4.753431 4.200944 4.245317 10 N 9.344720 14.553218 11.587058 11.713736 11.622077 11 C 7.256786 5.487677 4.846003 4.597548 5.175919 12 C 5.563032 5.611783 4.974928 3.038496 3.745255 13 C 4.272396 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521124 16 C 5.018639 2.345366 3.633778 2.788992 2.479987 17 C 6.300566 1.344003 4.096247 4.175561 3.811059 18 C 7.038008 2.371358 3.630932 5.064755 4.817360 19 C 6.694983 3.613777 2.370029 4.878180 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800698 2.878961 2.392759 2.686601 22 C 1.770633 6.631850 4.191141 2.863748 2.974102 23 C 1.687803 8.354612 6.612338 4.430531 4.356159 24 C 2.559170 8.494008 6.076748 4.895023 4.861295 25 C 3.990340 9.714173 7.079217 6.353917 6.296956 26 C 4.679364 10.781682 8.433987 7.299579 7.208334 27 C 6.057571 11.954878 9.447633 8.639371 8.540982 28 C 6.762157 12.167150 9.300895 9.130576 9.050609 29 C 6.313046 11.238870 8.095981 8.401493 8.350948 30 C 5.004747 9.986168 6.894712 7.018372 6.983740 31 C 8.186202 13.474011 10.544457 10.555084 10.467966 32 H 8.300989 5.779271 5.417501 5.614787 6.131398 33 H 5.001400 5.995313 5.572367 2.734256 3.438093 34 H 4.727598 2.553019 4.533193 2.444446 1.976825 35 H 8.020773 2.594916 4.540035 6.106414 5.794828 36 H 3.758284 6.093419 2.210763 3.374654 3.651014 37 H 2.421034 9.118045 7.680090 5.202408 5.082694 38 H 4.390401 10.814060 8.819983 7.142775 7.036670 39 H 6.744479 12.806734 10.474551 9.422758 9.307677 40 H 7.148226 11.600382 8.227365 9.033905 8.997076 41 H 4.957534 9.324407 5.952467 6.588792 6.587583 42 H 4.934996 6.228733 2.323989 3.301758 4.061691 43 H 3.925805 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036995 0.000000 10 N 15.566911 14.363833 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800281 14.323522 13 C 3.592200 2.428422 1.439835 4.682739 12.120110 14 C 4.340021 3.387500 2.478672 3.777659 11.369010 15 C 4.482752 3.303576 2.947890 4.632056 12.041645 16 C 4.460831 3.850181 3.559750 5.553123 12.877649 17 C 5.168094 4.472753 4.548736 6.587307 13.652076 18 C 5.874854 4.697146 5.042508 6.827108 13.622804 19 C 5.850637 4.224814 4.600174 6.120063 12.869215 20 C 5.188314 3.491722 3.579600 5.030908 12.095722 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743593 5.842392 4.855291 1.339705 8.896607 23 C 8.468269 7.977299 6.822885 2.304714 7.768963 24 C 8.874418 8.025369 7.009409 1.339942 6.856459 25 C 10.296609 9.332823 8.372385 2.436479 5.385724 26 C 11.293270 10.499689 9.459122 3.716078 4.829116 27 C 12.611856 11.721027 10.725851 4.856804 3.506407 28 C 13.018560 11.903399 11.024834 5.057464 2.591648 29 C 12.171314 10.893761 10.114240 4.212881 3.509397 30 C 10.802086 9.572593 8.763557 2.828319 4.830575 31 C 14.422431 13.254439 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437892 33 H 2.149903 3.232512 2.133460 6.590620 14.018039 34 H 4.273090 4.208273 3.682800 5.762720 13.110044 35 H 6.717330 5.604427 6.058030 7.738756 14.268332 36 H 6.273223 4.753296 4.178666 2.555611 9.722328 37 H 9.186769 8.875796 7.669467 3.341785 7.708454 38 H 11.140493 10.560496 9.434464 4.075711 5.628158 39 H 13.410440 12.627178 11.584128 5.820761 3.487140 40 H 12.669043 11.238279 10.564771 4.851115 3.491907 41 H 10.206121 8.824232 8.120628 2.463807 5.650243 42 H 4.203646 2.493000 2.050390 4.788153 11.993890 43 H 3.979199 3.228329 2.077160 4.580772 11.845927 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260436 1.546910 0.000000 15 C 4.175313 3.769195 2.560646 1.565626 0.000000 16 C 4.336269 3.964775 3.592622 2.567064 1.398178 17 C 4.834106 4.965834 4.735894 3.838490 2.399875 18 C 5.235233 5.726546 5.119212 4.367540 2.801926 19 C 5.061122 5.558019 4.437912 3.854396 2.415104 20 C 4.524975 4.648131 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498230 1.475729 2.421499 22 C 6.833608 5.524921 3.579626 2.567754 3.604820 23 C 8.826898 7.186665 5.644179 4.730535 5.829259 24 C 9.026534 7.612853 5.691737 4.790218 5.745884 25 C 10.389375 9.037846 7.010304 6.158537 7.019350 26 C 11.499009 10.007404 8.130672 7.293086 8.227591 27 C 12.764279 11.329791 9.365499 8.552040 9.422505 28 C 13.027498 11.768287 9.623060 8.834984 9.575100 29 C 12.065705 10.962960 8.703045 7.930818 8.565215 30 C 10.722706 9.592775 7.362320 6.557843 7.235485 31 C 14.400745 13.176115 10.995094 10.229278 10.928555 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369254 4.163677 34 H 4.479265 3.732658 3.827615 2.795287 2.180165 35 H 6.035849 6.692011 6.195917 5.450901 3.885735 36 H 5.947996 5.250823 2.899896 2.193614 2.666095 37 H 9.653506 7.905126 6.556427 5.676223 6.790748 38 H 11.473037 9.843389 8.175136 7.340165 8.366422 39 H 13.633155 12.115729 10.247185 9.440242 10.354449 40 H 12.455251 11.502715 9.154351 8.424728 8.937774 41 H 10.015807 9.048017 6.724753 5.945213 6.499984 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671888 4.971233 4.254829 2.987007 22 C 4.474720 5.641984 6.060797 5.459848 4.277187 23 C 6.408363 7.592678 8.189990 7.755534 6.643751 24 C 6.517562 7.594726 7.959690 7.358780 6.286144 25 C 7.820587 8.806839 9.050458 8.391013 7.397353 26 C 8.938049 9.958834 10.296400 9.707896 8.707704 27 C 10.162479 11.119389 11.365104 10.734031 9.790832 28 C 10.402675 11.258923 11.333003 10.608557 9.745577 29 C 9.466584 10.260264 10.219295 9.422580 8.599484 30 C 8.142529 8.994677 9.022582 8.242526 7.350126 31 C 11.761753 12.569326 12.581606 11.838763 11.028554 32 H 4.991600 5.228975 5.482446 5.380886 5.081685 33 H 4.291653 5.436350 6.344412 6.226953 5.233995 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843336 3.890896 2.681399 37 H 7.263544 8.452238 9.128732 8.766445 7.671524 38 H 8.980436 10.069280 10.546031 10.045939 9.003864 39 H 11.042393 12.022488 12.328932 11.741162 10.787883 40 H 9.885437 10.581980 10.399957 9.539202 8.805976 41 H 7.480670 8.266159 8.179980 7.324991 6.469247 42 H 4.063394 5.019997 5.105653 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025744 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415588 6.329919 5.216392 4.264839 2.794077 29 C 6.470039 5.545690 4.968258 3.756249 2.421082 30 C 5.104428 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620882 5.694553 4.223811 32 H 6.596849 7.812233 9.863205 10.017689 11.360723 33 H 4.654354 5.288861 6.638594 7.237687 8.683236 34 H 3.870426 4.582640 6.218841 6.559050 7.926903 35 H 6.000512 7.045095 9.117847 8.853712 9.880126 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210318 4.846665 2.714176 2.746280 2.166531 39 H 8.159178 6.876608 5.058826 4.653252 3.404733 40 H 6.950263 6.187128 5.913884 4.624603 3.405423 41 H 4.471478 3.770235 4.065597 2.666618 2.148207 42 H 2.699242 3.903703 6.116554 5.923467 7.116792 43 H 2.778300 3.507890 5.245298 5.415559 6.729258 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502051 13.750765 13.965155 12.959515 11.631000 33 H 9.539232 10.890035 11.444713 10.749473 9.379866 34 H 8.928886 10.209123 10.590509 9.768206 8.424151 35 H 11.120463 12.141319 12.055464 10.926492 9.786680 36 H 6.254572 7.324995 7.311832 6.218237 4.919959 37 H 2.887105 4.220481 5.268557 5.306242 4.316679 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323004 9.471834 9.578285 8.555809 7.269458 43 H 7.741922 8.990992 9.345487 8.531625 7.206623 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863401 4.163150 0.000000 34 H 11.976613 5.207887 3.833232 0.000000 35 H 13.259130 6.136641 7.331229 4.263732 0.000000 36 H 8.628510 6.780578 5.431960 4.510083 5.818981 37 H 6.600414 10.705364 7.251569 6.964304 10.039979 38 H 4.577451 12.506209 9.271496 8.840948 11.399293 39 H 2.671262 14.638924 11.610178 11.020536 13.105553 40 H 2.674189 13.298590 11.376385 10.287852 11.048688 41 H 4.595639 10.878338 8.946760 7.876847 8.932145 42 H 10.900768 4.582654 3.831870 4.532571 6.144571 43 H 10.719469 5.131384 2.764344 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611539 2.214940 0.000000 39 H 8.327162 4.663532 2.452276 0.000000 40 H 6.540507 6.331601 4.959713 4.304058 0.000000 41 H 4.107973 4.799475 4.300900 4.958593 2.480097 42 H 2.674047 7.092488 8.497871 10.406830 8.890718 43 H 3.320305 6.076498 7.705947 9.815269 9.060296 41 42 43 41 H 0.000000 42 H 6.525469 0.000000 43 H 6.688688 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940837133 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2073 1780. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3023 2914. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 5 cycles NFock= 5 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000874 0.000000101 0.000000250 2 9 -0.000001186 -0.000001344 0.000000596 3 9 -0.000001240 -0.000000003 -0.000000491 4 8 0.000000073 -0.000000041 0.000000041 5 1 0.000000104 -0.000000322 0.000000287 6 7 -0.000000755 0.000000288 -0.000000501 7 7 -0.000001170 0.000000311 -0.000000684 8 7 -0.000000681 0.000000370 -0.000000527 9 7 0.000000394 0.000000093 0.000000044 10 7 0.000001597 0.000000327 0.000000342 11 6 -0.000001215 0.000000276 -0.000000684 12 6 -0.000000443 0.000000374 -0.000000448 13 6 -0.000000451 0.000000437 -0.000000507 14 6 -0.000000282 0.000000020 -0.000000128 15 6 -0.000000763 -0.000000337 0.000000012 16 6 -0.000000812 -0.000000708 0.000000212 17 6 -0.000001208 -0.000001092 0.000000329 18 6 -0.000001610 -0.000001050 0.000000153 19 6 -0.000001574 -0.000000592 -0.000000039 20 6 -0.000001227 -0.000000341 -0.000000156 21 6 -0.000000200 0.000000082 -0.000000100 22 6 0.000000278 0.000000118 0.000000032 23 6 0.000001143 0.000000164 0.000000326 24 6 0.000000875 0.000000164 0.000000190 25 6 0.000001036 0.000000190 0.000000237 26 6 0.000001540 0.000000259 0.000000389 27 6 0.000001697 0.000000284 0.000000398 28 6 0.000001326 0.000000269 0.000000284 29 6 0.000000809 0.000000199 0.000000130 30 6 0.000000658 0.000000183 0.000000127 31 6 0.000001461 0.000000303 0.000000331 32 1 -0.000001565 0.000000218 -0.000000762 33 1 -0.000000040 0.000000403 -0.000000328 34 1 -0.000000465 -0.000000704 0.000000361 35 1 -0.000001927 -0.000001303 0.000000288 36 1 -0.000000456 0.000000083 -0.000000254 37 1 0.000001573 0.000000175 0.000000464 38 1 0.000001829 0.000000277 0.000000467 39 1 0.000002078 0.000000334 0.000000524 40 1 0.000000531 0.000000188 0.000000055 41 1 0.000000275 0.000000125 0.000000007 42 1 -0.000000742 0.000000528 -0.000000685 43 1 -0.000000138 0.000000691 -0.000000585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000014 Search for a local minimum. Step number 162 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 3.59D-11 DEPred=-3.98D-12 R=-9.03D+00 Trust test=-9.03D+00 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.49918551D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 -0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 -0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 0.00000 0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 -0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 -0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94746 0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 0.00000 0.00000 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0.00000 0.00000 1.02253 D45 0.09482 0.00000 0.00000 0.00000 0.00000 0.09482 D46 -3.03372 0.00000 0.00000 0.00000 0.00000 -3.03372 D47 -1.96088 0.00000 0.00000 0.00000 0.00000 -1.96088 D48 1.19377 0.00000 0.00000 0.00000 0.00000 1.19377 D49 2.22410 0.00000 0.00000 0.00000 0.00000 2.22410 D50 -0.90444 0.00000 0.00000 -0.00000 -0.00000 -0.90444 D51 -3.10619 0.00000 0.00000 0.00000 0.00000 -3.10619 D52 -0.03186 0.00000 0.00000 -0.00000 -0.00000 -0.03186 D53 -0.02331 0.00000 0.00000 0.00000 0.00000 -0.02331 D54 3.05102 0.00000 0.00000 -0.00000 -0.00000 3.05102 D55 0.06023 0.00000 0.00000 0.00000 0.00000 0.06023 D56 -3.12382 -0.00000 0.00000 -0.00000 -0.00000 -3.12382 D57 -3.02156 0.00000 0.00000 0.00000 0.00000 -3.02156 D58 0.07757 -0.00000 0.00000 -0.00000 -0.00000 0.07757 D59 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D60 -0.06255 0.00000 0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 0.00000 0.00000 0.00000 0.00000 0.06313 D62 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D63 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0.00004 0.00004 0.07058 D82 -3.07088 0.00000 0.00000 0.00004 0.00004 -3.07084 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00000 0.00000 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00256 D86 -3.13376 0.00000 0.00000 0.00000 0.00000 -3.13375 D87 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.507378D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196442 5.350187 7.723159 2 9 0 -0.349438 7.412044 1.489273 3 9 0 2.971409 10.154754 4.811135 4 8 0 2.745313 5.923761 5.047993 5 1 0 1.798624 5.737169 4.995727 6 7 0 5.143334 6.097607 1.608028 7 7 0 4.904025 8.155715 2.515011 8 7 0 4.750550 7.200103 3.456646 9 7 0 1.891741 7.720058 8.748353 10 7 0 -0.117104 9.163170 15.934885 11 6 0 5.137807 7.444168 1.428356 12 6 0 4.891390 5.983091 2.897808 13 6 0 4.430259 7.545449 4.817261 14 6 0 2.935065 7.315246 5.140264 15 6 0 2.024678 8.095439 4.133447 16 6 0 1.202128 7.392420 3.247965 17 6 0 0.435216 8.101052 2.335399 18 6 0 0.406700 9.497955 2.326272 19 6 0 1.253127 10.175421 3.178924 20 6 0 2.059726 9.487342 4.041069 21 6 0 2.584430 7.837524 6.475201 22 6 0 2.216604 7.116234 7.597410 23 6 0 1.753631 5.498228 9.345096 24 6 0 1.639254 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067936 26 6 0 1.062243 6.429264 12.132878 27 6 0 0.706629 6.900058 13.386419 28 6 0 0.548776 8.276651 13.592380 29 6 0 0.751077 9.173225 12.534587 30 6 0 1.105984 8.692032 11.285526 31 6 0 0.181528 8.766092 14.884556 32 1 0 5.317187 7.915502 0.471504 33 1 0 4.802888 5.067298 3.464003 34 1 0 1.185815 6.309774 3.205636 35 1 0 -0.324356 9.998863 1.692554 36 1 0 2.602157 8.914917 6.603879 37 1 0 1.589010 4.616060 9.948803 38 1 0 1.185097 5.360343 11.995476 39 1 0 0.551913 6.208745 14.207478 40 1 0 0.628574 10.238487 12.697437 41 1 0 1.264178 9.377133 10.460260 42 1 0 4.686272 8.593306 4.959628 43 1 0 5.020470 6.926668 5.497961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042308 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945398 4.243645 0.000000 5 H 2.783325 4.440113 4.574337 0.966317 0.000000 6 N 6.829175 5.649106 5.606924 4.196914 4.774255 7 N 6.505905 5.404078 3.606015 4.007200 4.652616 8 N 5.305544 5.470407 3.705394 2.860491 3.636319 9 N 2.600030 7.603421 4.753431 4.200944 4.245317 10 N 9.344720 14.553218 11.587060 11.713737 11.622077 11 C 7.256785 5.487677 4.846003 4.597547 5.175918 12 C 5.563032 5.611787 4.974929 3.038497 3.745257 13 C 4.272395 5.825702 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521124 16 C 5.018639 2.345366 3.633778 2.788992 2.479987 17 C 6.300567 1.344003 4.096247 4.175561 3.811059 18 C 7.038008 2.371358 3.630932 5.064755 4.817360 19 C 6.694983 3.613777 2.370029 4.878181 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800698 2.878961 2.392759 2.686601 22 C 1.770634 6.631849 4.191141 2.863748 2.974102 23 C 1.687803 8.354613 6.612338 4.430531 4.356160 24 C 2.559169 8.494009 6.076748 4.895023 4.861295 25 C 3.990339 9.714174 7.079217 6.353917 6.296956 26 C 4.679363 10.781699 8.433985 7.299579 7.208340 27 C 6.057570 11.954894 9.447632 8.639371 8.540987 28 C 6.762156 12.167151 9.300897 9.130576 9.050609 29 C 6.313045 11.238855 8.095985 8.401493 8.350942 30 C 5.004747 9.986151 6.894716 7.018372 6.983734 31 C 8.186201 13.474011 10.544459 10.555085 10.467965 32 H 8.300987 5.779270 5.417502 5.614785 6.131396 33 H 5.001400 5.995319 5.572368 2.734258 3.438097 34 H 4.727599 2.553019 4.533193 2.444446 1.976825 35 H 8.020774 2.594916 4.540035 6.106414 5.794828 36 H 3.758284 6.093418 2.210763 3.374654 3.651013 37 H 2.421034 9.118046 7.680090 5.202409 5.082694 38 H 4.390400 10.814092 8.819979 7.142775 7.036682 39 H 6.744478 12.806760 10.474550 9.422759 9.307686 40 H 7.148226 11.600355 8.227371 9.033905 8.997067 41 H 4.957533 9.324374 5.952474 6.588792 6.587571 42 H 4.934996 6.228734 2.323989 3.301758 4.061691 43 H 3.925804 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936729 6.036995 0.000000 10 N 15.566911 14.363834 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524447 12 C 1.319137 2.206125 1.346571 6.800281 14.323522 13 C 3.592200 2.428422 1.439835 4.682739 12.120111 14 C 4.340021 3.387498 2.478672 3.777659 11.369011 15 C 4.482754 3.303575 2.947891 4.632056 12.041646 16 C 4.460834 3.850180 3.559751 5.553123 12.877650 17 C 5.168098 4.472751 4.548737 6.587306 13.652076 18 C 5.874857 4.697145 5.042510 6.827108 13.622805 19 C 5.850640 4.224814 4.600175 6.120063 12.869216 20 C 5.188317 3.491722 3.579601 5.030908 12.095724 21 C 5.767553 4.600529 3.769623 2.379251 9.926795 22 C 6.743593 5.842391 4.855290 1.339705 8.896608 23 C 8.468268 7.977298 6.822884 2.304714 7.768962 24 C 8.874417 8.025368 7.009408 1.339942 6.856458 25 C 10.296608 9.332822 8.372384 2.436479 5.385724 26 C 11.293262 10.499681 9.459112 3.716077 4.829116 27 C 12.611850 11.721020 10.725843 4.856804 3.506407 28 C 13.018559 11.903400 11.024834 5.057465 2.591648 29 C 12.171320 10.893769 10.114248 4.212882 3.509397 30 C 10.802093 9.572601 8.763566 2.828320 4.830575 31 C 14.422431 13.254440 12.406668 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437894 33 H 2.149903 3.232512 2.133460 6.590620 14.018038 34 H 4.273092 4.208271 3.682801 5.762720 13.110044 35 H 6.717334 5.604427 6.058031 7.738755 14.268333 36 H 6.273224 4.753296 4.178666 2.555611 9.722330 37 H 9.186769 8.875795 7.669467 3.341785 7.708451 38 H 11.140479 10.560480 9.434447 4.075709 5.628158 39 H 13.410430 12.627167 11.584115 5.820760 3.487140 40 H 12.669054 11.238292 10.564785 4.851117 3.491907 41 H 10.206133 8.824247 8.120644 2.463810 5.650243 42 H 4.203646 2.493001 2.050390 4.788153 11.993892 43 H 3.979198 3.228329 2.077160 4.580771 11.845927 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769198 2.560646 1.565626 0.000000 16 C 4.336268 3.964779 3.592622 2.567064 1.398178 17 C 4.834106 4.965838 4.735895 3.838490 2.399875 18 C 5.235233 5.726550 5.119212 4.367540 2.801926 19 C 5.061123 5.558022 4.437912 3.854396 2.415104 20 C 4.524976 4.648133 3.161146 2.586977 1.395406 21 C 5.669665 4.643137 2.498231 1.475729 2.421499 22 C 6.833608 5.524921 3.579626 2.567754 3.604819 23 C 8.826897 7.186664 5.644178 4.730534 5.829259 24 C 9.026533 7.612852 5.691736 4.790217 5.745884 25 C 10.389374 9.037845 7.010303 6.158537 7.019350 26 C 11.499002 10.007395 8.130661 7.293085 8.227595 27 C 12.764272 11.329784 9.365490 8.552039 9.422509 28 C 13.027498 11.768287 9.623060 8.834984 9.575101 29 C 12.065712 10.962967 8.703054 7.930820 8.565211 30 C 10.722713 9.592782 7.362330 6.557845 7.235480 31 C 14.400746 13.176115 10.995095 10.229279 10.928556 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369256 4.163681 34 H 4.479264 3.732662 3.827615 2.795287 2.180166 35 H 6.035850 6.692015 6.195917 5.450901 3.885735 36 H 5.947996 5.250823 2.899896 2.193614 2.666095 37 H 9.653506 7.905126 6.556427 5.676224 6.790748 38 H 11.473023 9.843372 8.175116 7.340161 8.366430 39 H 13.633145 12.115717 10.247171 9.440239 10.354456 40 H 12.455263 11.502726 9.154367 8.424732 8.937768 41 H 10.015820 9.048031 6.724773 5.945217 6.499975 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769078 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784324 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381835 1.366510 0.000000 21 C 3.538916 4.671887 4.971233 4.254829 2.987007 22 C 4.474719 5.641984 6.060797 5.459847 4.277187 23 C 6.408364 7.592679 8.189991 7.755535 6.643751 24 C 6.517563 7.594727 7.959691 7.358780 6.286144 25 C 7.820587 8.806840 9.050459 8.391014 7.397353 26 C 8.938060 9.958848 10.296414 9.707905 8.707709 27 C 10.162488 11.119402 11.365117 10.734039 9.790836 28 C 10.402675 11.258924 11.333004 10.608558 9.745578 29 C 9.466575 10.260252 10.219283 9.422573 8.599481 30 C 8.142519 8.994664 9.022569 8.242517 7.350123 31 C 11.761753 12.569327 12.581607 11.838764 11.028555 32 H 4.991599 5.228974 5.482445 5.380887 5.081686 33 H 4.291659 5.436356 6.344417 6.226957 5.233998 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942110 4.855711 4.843335 3.890895 2.681398 37 H 7.263544 8.452238 9.128732 8.766445 7.671524 38 H 8.980454 10.069305 10.546053 10.045953 9.003870 39 H 11.042408 12.022508 12.328951 11.741176 10.787889 40 H 9.885422 10.581959 10.399937 9.539189 8.805970 41 H 7.480650 8.266132 8.179953 7.324973 6.469239 42 H 4.063395 5.019997 5.105654 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488644 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730216 3.019366 2.507698 1.400912 27 C 7.222874 5.986599 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470042 5.545691 4.968256 3.756249 2.421082 30 C 5.104431 4.161588 3.792770 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596849 7.812233 9.863203 10.017688 11.360722 33 H 4.654356 5.288862 6.638594 7.237687 8.683235 34 H 3.870426 4.582640 6.218842 6.559050 7.926904 35 H 6.000511 7.045094 9.117848 8.853712 9.880127 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210313 4.846663 2.714177 2.746279 2.166531 39 H 8.159176 6.876607 5.058825 4.653252 3.404733 40 H 6.950267 6.187130 5.913882 4.624603 3.405423 41 H 4.471483 3.770237 4.065595 2.666618 2.148207 42 H 2.699242 3.903703 6.116553 5.923466 7.116792 43 H 2.778300 3.507889 5.245296 5.415557 6.729256 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502044 13.750759 13.965155 12.959521 11.631006 33 H 9.539223 10.890027 11.444713 10.749479 9.379874 34 H 8.928897 10.209133 10.590509 9.768197 8.424141 35 H 11.120479 12.141334 12.055465 10.926477 9.786664 36 H 6.254570 7.324994 7.311834 6.218241 4.919963 37 H 2.887105 4.220479 5.268554 5.306238 4.316676 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322991 9.471824 9.578286 8.555821 7.269470 43 H 7.741905 8.990978 9.345487 8.531638 7.206638 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863401 4.163150 0.000000 34 H 11.976613 5.207885 3.833238 0.000000 35 H 13.259131 6.136641 7.331234 4.263732 0.000000 36 H 8.628512 6.780578 5.431962 4.510083 5.818980 37 H 6.600411 10.705364 7.251570 6.964304 10.039979 38 H 4.577451 12.506195 9.271479 8.840967 11.399320 39 H 2.671262 14.638914 11.610165 11.020552 13.105577 40 H 2.674189 13.298601 11.376397 10.287837 11.048662 41 H 4.595639 10.878350 8.946774 7.876827 8.932113 42 H 10.900769 4.582655 3.831870 4.532571 6.144571 43 H 10.719468 5.131384 2.764342 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611533 2.214943 0.000000 39 H 8.327159 4.663531 2.452277 0.000000 40 H 6.540514 6.331596 4.959713 4.304059 0.000000 41 H 4.107981 4.799471 4.300900 4.958593 2.480097 42 H 2.674047 7.092488 8.497848 10.406814 8.890738 43 H 3.320305 6.076497 7.705917 9.815248 9.060317 41 42 43 41 H 0.000000 42 H 6.525494 0.000000 43 H 6.688716 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940448327 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2896 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2005 724. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000825 0.000000099 0.000000233 2 9 -0.000001183 -0.000001350 0.000000590 3 9 -0.000001234 0.000000017 -0.000000447 4 8 0.000000065 -0.000000030 0.000000064 5 1 0.000000119 -0.000000320 0.000000291 6 7 -0.000000780 0.000000297 -0.000000527 7 7 -0.000001171 0.000000330 -0.000000692 8 7 -0.000000666 0.000000396 -0.000000567 9 7 0.000000369 0.000000152 0.000000047 10 7 0.000001590 0.000000329 0.000000347 11 6 -0.000001201 0.000000269 -0.000000643 12 6 -0.000000437 0.000000349 -0.000000438 13 6 -0.000000478 0.000000439 -0.000000518 14 6 -0.000000362 0.000000047 -0.000000159 15 6 -0.000000804 -0.000000364 -0.000000060 16 6 -0.000000743 -0.000000674 0.000000271 17 6 -0.000001182 -0.000000949 0.000000347 18 6 -0.000001614 -0.000001015 0.000000222 19 6 -0.000001660 -0.000000766 -0.000000122 20 6 -0.000001208 -0.000000367 -0.000000219 21 6 -0.000000147 0.000000069 -0.000000147 22 6 0.000000314 0.000000071 0.000000048 23 6 0.000001204 0.000000133 0.000000326 24 6 0.000000855 0.000000155 0.000000215 25 6 0.000001023 0.000000203 0.000000235 26 6 0.000001530 0.000000250 0.000000374 27 6 0.000001666 0.000000298 0.000000421 28 6 0.000001317 0.000000261 0.000000301 29 6 0.000000820 0.000000212 0.000000164 30 6 0.000000686 0.000000166 0.000000111 31 6 0.000001481 0.000000296 0.000000309 32 1 -0.000001566 0.000000217 -0.000000750 33 1 -0.000000039 0.000000393 -0.000000316 34 1 -0.000000468 -0.000000699 0.000000368 35 1 -0.000001880 -0.000001330 0.000000312 36 1 -0.000000468 0.000000106 -0.000000242 37 1 0.000001574 0.000000160 0.000000460 38 1 0.000001812 0.000000274 0.000000474 39 1 0.000002070 0.000000335 0.000000518 40 1 0.000000542 0.000000190 0.000000056 41 1 0.000000287 0.000000132 0.000000005 42 1 -0.000000743 0.000000531 -0.000000689 43 1 -0.000000114 0.000000687 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002070 RMS 0.000000723 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 0.000000014 Search for a local minimum. Step number 163 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 4.09D-12 DEPred=-3.51D-12 R=-1.17D+00 Trust test=-1.17D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-3.40630201D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95861 -0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 -0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 -0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 -0.00000 0.00000 0.00000 0.00000 1.94746 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 -0.00000 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1.02253 D45 0.09482 -0.00000 0.00000 -0.00000 -0.00000 0.09482 D46 -3.03372 -0.00000 0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96088 -0.00000 0.00000 -0.00000 -0.00000 -1.96088 D48 1.19377 -0.00000 0.00000 -0.00000 -0.00000 1.19377 D49 2.22410 -0.00000 0.00000 -0.00000 -0.00000 2.22410 D50 -0.90444 -0.00000 0.00000 -0.00000 -0.00000 -0.90444 D51 -3.10619 -0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 -0.00000 0.00000 0.00000 0.00000 -0.03186 D53 -0.02331 -0.00000 0.00000 -0.00000 -0.00000 -0.02331 D54 3.05102 -0.00000 0.00000 0.00000 0.00000 3.05102 D55 0.06023 -0.00000 0.00000 -0.00000 -0.00000 0.06023 D56 -3.12382 0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 -0.00000 0.00000 -0.00000 -0.00000 -3.02156 D58 0.07757 0.00000 0.00000 0.00000 0.00000 0.07757 D59 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 0.00000 0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 -0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 -0.00000 0.00000 -0.00000 -0.00000 0.00585 D76 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 0.00000 0.00000 -0.00000 -0.00000 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 -3.08219 -0.00000 0.00000 -0.00004 -0.00004 -3.08223 D80 0.05958 -0.00000 0.00000 -0.00004 -0.00004 0.05954 D81 0.07058 -0.00000 0.00000 -0.00004 -0.00004 0.07054 D82 -3.07084 -0.00000 0.00000 -0.00004 -0.00004 -3.07088 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D85 0.00256 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00000 -0.00000 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D88 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D90 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 0.00000 0.00000 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.464139D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196453 5.350186 7.723162 2 9 0 -0.349439 7.412024 1.489274 3 9 0 2.971396 10.154755 4.811133 4 8 0 2.745321 5.923761 5.047995 5 1 0 1.798633 5.737164 4.995730 6 7 0 5.143337 6.097618 1.608027 7 7 0 4.904023 8.155725 2.515010 8 7 0 4.750550 7.200113 3.456645 9 7 0 1.891742 7.720057 8.748354 10 7 0 -0.117105 9.163173 15.934884 11 6 0 5.137806 7.444179 1.428355 12 6 0 4.891394 5.983101 2.897807 13 6 0 4.430258 7.545458 4.817260 14 6 0 2.935066 7.315247 5.140264 15 6 0 2.024675 8.095435 4.133447 16 6 0 1.202128 7.392411 3.247967 17 6 0 0.435212 8.101038 2.335399 18 6 0 0.406689 9.497941 2.326271 19 6 0 1.253113 10.175411 3.178922 20 6 0 2.059716 9.487338 4.041068 21 6 0 2.584430 7.837525 6.475201 22 6 0 2.216608 7.116234 7.597412 23 6 0 1.753641 5.498227 9.345098 24 6 0 1.639257 6.840775 9.727414 25 6 0 1.264653 7.316666 11.067936 26 6 0 1.062203 6.429261 12.132869 27 6 0 0.706588 6.900056 13.386409 28 6 0 0.548777 8.276652 13.592380 29 6 0 0.751118 9.173229 12.534596 30 6 0 1.106025 8.692035 11.285536 31 6 0 0.181528 8.766094 14.884555 32 1 0 5.317184 7.915513 0.471503 33 1 0 4.802894 5.067307 3.464001 34 1 0 1.185821 6.309765 3.205638 35 1 0 -0.324369 9.998844 1.692553 36 1 0 2.602152 8.914918 6.603878 37 1 0 1.589027 4.616059 9.948806 38 1 0 1.185022 5.360338 11.995459 39 1 0 0.551840 6.208742 14.207460 40 1 0 0.628646 10.238493 12.697453 41 1 0 1.264250 9.377138 10.460277 42 1 0 4.686267 8.593316 4.959626 43 1 0 5.020474 6.926680 5.497960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042307 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783325 4.440112 4.574337 0.966317 0.000000 6 N 6.829176 5.649102 5.606923 4.196914 4.774254 7 N 6.505907 5.404080 3.606016 4.007202 4.652618 8 N 5.305545 5.470406 3.705393 2.860492 3.636319 9 N 2.600030 7.603420 4.753431 4.200944 4.245317 10 N 9.344720 14.553217 11.587057 11.713736 11.622077 11 C 7.256786 5.487677 4.846003 4.597548 5.175919 12 C 5.563033 5.611783 4.974928 3.038496 3.745255 13 C 4.272396 5.825701 2.989440 2.349926 3.198004 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522383 3.618717 2.365658 2.464121 2.521124 16 C 5.018638 2.345366 3.633778 2.788992 2.479987 17 C 6.300566 1.344003 4.096247 4.175561 3.811059 18 C 7.038008 2.371358 3.630932 5.064755 4.817360 19 C 6.694983 3.613777 2.370029 4.878180 4.826636 20 C 5.540084 4.077083 1.367335 3.766037 3.878575 21 C 2.809766 5.800698 2.878961 2.392759 2.686601 22 C 1.770633 6.631849 4.191141 2.863748 2.974102 23 C 1.687803 8.354612 6.612338 4.430531 4.356159 24 C 2.559170 8.494008 6.076748 4.895023 4.861295 25 C 3.990340 9.714173 7.079217 6.353917 6.296956 26 C 4.679364 10.781682 8.433987 7.299579 7.208334 27 C 6.057571 11.954878 9.447633 8.639371 8.540982 28 C 6.762157 12.167150 9.300895 9.130576 9.050609 29 C 6.313046 11.238870 8.095981 8.401493 8.350948 30 C 5.004747 9.986168 6.894712 7.018372 6.983740 31 C 8.186202 13.474011 10.544457 10.555084 10.467966 32 H 8.300989 5.779271 5.417501 5.614787 6.131398 33 H 5.001400 5.995313 5.572367 2.734256 3.438093 34 H 4.727598 2.553019 4.533193 2.444446 1.976825 35 H 8.020773 2.594916 4.540035 6.106414 5.794828 36 H 3.758284 6.093419 2.210763 3.374654 3.651014 37 H 2.421034 9.118045 7.680090 5.202408 5.082694 38 H 4.390401 10.814060 8.819983 7.142775 7.036670 39 H 6.744479 12.806734 10.474551 9.422758 9.307677 40 H 7.148226 11.600381 8.227365 9.033905 8.997076 41 H 4.957534 9.324406 5.952467 6.588792 6.587583 42 H 4.934996 6.228734 2.323989 3.301758 4.061691 43 H 3.925805 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011832 6.936729 6.036995 0.000000 10 N 15.566911 14.363833 13.537139 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800281 14.323522 13 C 3.592200 2.428422 1.439835 4.682739 12.120110 14 C 4.340021 3.387500 2.478672 3.777659 11.369010 15 C 4.482752 3.303576 2.947890 4.632056 12.041645 16 C 4.460831 3.850181 3.559750 5.553123 12.877649 17 C 5.168094 4.472753 4.548736 6.587306 13.652076 18 C 5.874854 4.697146 5.042508 6.827108 13.622804 19 C 5.850637 4.224814 4.600174 6.120063 12.869214 20 C 5.188315 3.491722 3.579600 5.030908 12.095722 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743593 5.842392 4.855291 1.339705 8.896607 23 C 8.468269 7.977299 6.822886 2.304714 7.768963 24 C 8.874418 8.025369 7.009409 1.339942 6.856459 25 C 10.296609 9.332823 8.372385 2.436479 5.385724 26 C 11.293270 10.499689 9.459122 3.716078 4.829116 27 C 12.611856 11.721027 10.725851 4.856804 3.506407 28 C 13.018560 11.903399 11.024834 5.057464 2.591648 29 C 12.171314 10.893761 10.114240 4.212881 3.509397 30 C 10.802086 9.572593 8.763557 2.828319 4.830575 31 C 14.422431 13.254439 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437892 33 H 2.149903 3.232512 2.133460 6.590620 14.018039 34 H 4.273090 4.208273 3.682800 5.762720 13.110044 35 H 6.717330 5.604427 6.058030 7.738756 14.268332 36 H 6.273223 4.753296 4.178666 2.555611 9.722328 37 H 9.186769 8.875796 7.669467 3.341785 7.708454 38 H 11.140493 10.560496 9.434464 4.075711 5.628158 39 H 13.410440 12.627178 11.584128 5.820761 3.487140 40 H 12.669043 11.238279 10.564771 4.851115 3.491907 41 H 10.206121 8.824232 8.120628 2.463807 5.650243 42 H 4.203646 2.493000 2.050390 4.788153 11.993890 43 H 3.979199 3.228329 2.077160 4.580772 11.845927 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260436 1.546910 0.000000 15 C 4.175313 3.769195 2.560646 1.565626 0.000000 16 C 4.336269 3.964776 3.592622 2.567064 1.398178 17 C 4.834106 4.965834 4.735894 3.838490 2.399875 18 C 5.235233 5.726546 5.119212 4.367540 2.801926 19 C 5.061122 5.558019 4.437912 3.854396 2.415104 20 C 4.524975 4.648131 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498230 1.475729 2.421499 22 C 6.833608 5.524921 3.579626 2.567754 3.604820 23 C 8.826898 7.186665 5.644179 4.730535 5.829259 24 C 9.026534 7.612853 5.691737 4.790218 5.745884 25 C 10.389375 9.037846 7.010304 6.158537 7.019349 26 C 11.499009 10.007404 8.130672 7.293086 8.227591 27 C 12.764279 11.329791 9.365499 8.552040 9.422505 28 C 13.027498 11.768288 9.623060 8.834984 9.575100 29 C 12.065705 10.962961 8.703045 7.930818 8.565215 30 C 10.722706 9.592775 7.362320 6.557843 7.235484 31 C 14.400746 13.176115 10.995094 10.229278 10.928555 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369254 4.163678 34 H 4.479265 3.732658 3.827615 2.795287 2.180165 35 H 6.035849 6.692011 6.195917 5.450901 3.885735 36 H 5.947995 5.250823 2.899896 2.193614 2.666095 37 H 9.653506 7.905126 6.556427 5.676223 6.790748 38 H 11.473037 9.843389 8.175136 7.340165 8.366422 39 H 13.633155 12.115729 10.247185 9.440242 10.354448 40 H 12.455251 11.502715 9.154351 8.424728 8.937774 41 H 10.015807 9.048017 6.724753 5.945213 6.499984 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538916 4.671888 4.971233 4.254829 2.987007 22 C 4.474719 5.641984 6.060797 5.459847 4.277187 23 C 6.408363 7.592678 8.189990 7.755534 6.643751 24 C 6.517562 7.594726 7.959690 7.358780 6.286144 25 C 7.820587 8.806839 9.050458 8.391013 7.397353 26 C 8.938049 9.958833 10.296400 9.707896 8.707704 27 C 10.162479 11.119389 11.365104 10.734031 9.790831 28 C 10.402675 11.258923 11.333003 10.608557 9.745577 29 C 9.466584 10.260263 10.219294 9.422579 8.599484 30 C 8.142529 8.994677 9.022582 8.242525 7.350126 31 C 11.761752 12.569326 12.581605 11.838763 11.028554 32 H 4.991600 5.228975 5.482446 5.380886 5.081685 33 H 4.291654 5.436351 6.344412 6.226953 5.233995 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843336 3.890896 2.681399 37 H 7.263544 8.452238 9.128731 8.766445 7.671524 38 H 8.980436 10.069280 10.546031 10.045939 9.003864 39 H 11.042393 12.022488 12.328932 11.741162 10.787883 40 H 9.885437 10.581980 10.399957 9.539202 8.805975 41 H 7.480670 8.266158 8.179979 7.324991 6.469247 42 H 4.063394 5.019997 5.105653 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470986 0.000000 26 C 6.025744 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776457 2.420808 28 C 7.415588 6.329919 5.216392 4.264839 2.794077 29 C 6.470039 5.545690 4.968258 3.756249 2.421082 30 C 5.104428 4.161587 3.792771 2.477750 1.401482 31 C 8.795079 7.743775 6.620882 5.694553 4.223811 32 H 6.596849 7.812233 9.863205 10.017689 11.360723 33 H 4.654354 5.288861 6.638594 7.237688 8.683236 34 H 3.870426 4.582640 6.218841 6.559049 7.926903 35 H 6.000511 7.045095 9.117847 8.853712 9.880126 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236270 2.941250 38 H 6.210318 4.846665 2.714176 2.746280 2.166531 39 H 8.159178 6.876608 5.058826 4.653252 3.404733 40 H 6.950263 6.187128 5.913884 4.624603 3.405423 41 H 4.471478 3.770235 4.065597 2.666618 2.148207 42 H 2.699242 3.903703 6.116554 5.923468 7.116793 43 H 2.778300 3.507890 5.245298 5.415560 6.729258 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502051 13.750765 13.965155 12.959515 11.631000 33 H 9.539232 10.890035 11.444713 10.749473 9.379866 34 H 8.928886 10.209123 10.590509 9.768206 8.424151 35 H 11.120463 12.141319 12.055464 10.926491 9.786680 36 H 6.254572 7.324995 7.311832 6.218237 4.919959 37 H 2.887105 4.220481 5.268557 5.306242 4.316679 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.323004 9.471834 9.578285 8.555809 7.269458 43 H 7.741922 8.990992 9.345488 8.531625 7.206624 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863401 4.163150 0.000000 34 H 11.976613 5.207887 3.833232 0.000000 35 H 13.259130 6.136641 7.331229 4.263732 0.000000 36 H 8.628510 6.780578 5.431960 4.510083 5.818981 37 H 6.600414 10.705365 7.251569 6.964304 10.039979 38 H 4.577451 12.506209 9.271496 8.840948 11.399293 39 H 2.671262 14.638924 11.610178 11.020536 13.105553 40 H 2.674189 13.298590 11.376385 10.287852 11.048688 41 H 4.595639 10.878338 8.946760 7.876847 8.932145 42 H 10.900768 4.582654 3.831870 4.532571 6.144571 43 H 10.719469 5.131384 2.764344 4.509977 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611539 2.214940 0.000000 39 H 8.327162 4.663532 2.452276 0.000000 40 H 6.540507 6.331601 4.959713 4.304058 0.000000 41 H 4.107973 4.799475 4.300900 4.958593 2.480097 42 H 2.674047 7.092488 8.497871 10.406830 8.890718 43 H 3.320305 6.076498 7.705947 9.815269 9.060296 41 42 43 41 H 0.000000 42 H 6.525469 0.000000 43 H 6.688689 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940836312 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1979. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 3283 3190. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3405 603. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 3 cycles NFock= 3 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 0.000000880 0.000000113 0.000000208 2 9 -0.000001188 -0.000001337 0.000000599 3 9 -0.000001316 -0.000000077 -0.000000561 4 8 0.000000083 -0.000000048 0.000000036 5 1 0.000000095 -0.000000319 0.000000291 6 7 -0.000000760 0.000000292 -0.000000481 7 7 -0.000001174 0.000000334 -0.000000682 8 7 -0.000000678 0.000000343 -0.000000523 9 7 0.000000398 0.000000183 0.000000033 10 7 0.000001580 0.000000350 0.000000403 11 6 -0.000001210 0.000000261 -0.000000699 12 6 -0.000000440 0.000000378 -0.000000463 13 6 -0.000000454 0.000000450 -0.000000511 14 6 -0.000000267 0.000000003 -0.000000149 15 6 -0.000000785 -0.000000203 -0.000000013 16 6 -0.000000810 -0.000000747 0.000000227 17 6 -0.000001223 -0.000001107 0.000000300 18 6 -0.000001543 -0.000000876 0.000000214 19 6 -0.000001529 -0.000000924 0.000000014 20 6 -0.000001224 -0.000000158 -0.000000169 21 6 -0.000000186 0.000000111 -0.000000131 22 6 0.000000283 0.000000065 0.000000008 23 6 0.000001138 0.000000152 0.000000357 24 6 0.000000861 0.000000089 0.000000252 25 6 0.000001037 0.000000205 0.000000228 26 6 0.000001530 0.000000242 0.000000448 27 6 0.000001681 0.000000435 0.000000439 28 6 0.000001297 0.000000315 0.000000379 29 6 0.000000777 0.000000110 0.000000254 30 6 0.000000640 0.000000230 0.000000169 31 6 0.000001547 0.000000189 0.000000031 32 1 -0.000001566 0.000000219 -0.000000757 33 1 -0.000000040 0.000000410 -0.000000330 34 1 -0.000000467 -0.000000712 0.000000359 35 1 -0.000001934 -0.000001319 0.000000285 36 1 -0.000000456 0.000000099 -0.000000250 37 1 0.000001566 0.000000153 0.000000481 38 1 0.000001849 0.000000260 0.000000459 39 1 0.000002101 0.000000335 0.000000496 40 1 0.000000524 0.000000161 0.000000026 41 1 0.000000265 0.000000129 -0.000000018 42 1 -0.000000746 0.000000526 -0.000000683 43 1 -0.000000136 0.000000685 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002101 RMS 0.000000726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000041 Search for a local minimum. Step number 164 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -1.14D-11 DEPred=-3.46D-12 R= 3.28D+00 Trust test= 3.28D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-2.51855952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18949 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 -0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 0.00000 0.00000 0.00000 0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 -0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 -0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 -0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 -0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 -0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 -0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 -0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 -0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12306 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 -0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00001 -0.00001 3.13407 D5 -2.86982 0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 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0.00000 0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00001 0.00001 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 -0.00000 -0.00000 -3.07159 D38 1.16781 0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04701 D40 -3.12787 0.00000 0.00000 0.00000 0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08430 0.00000 0.00000 0.00000 0.00000 -1.08430 D43 -2.17980 0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 0.00000 0.00000 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0.00010 0.00010 0.07064 D82 -3.07088 0.00000 0.00000 0.00010 0.00010 -3.07078 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00801 0.00000 0.00000 0.00001 0.00001 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00257 D86 -3.13376 0.00000 0.00000 0.00001 0.00001 -3.13375 D87 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14042 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00001 -0.00001 3.13547 D94 -0.00435 -0.00000 0.00000 -0.00001 -0.00001 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D98 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000379 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.409410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196424 5.350187 7.723155 2 9 0 -0.349433 7.412076 1.489263 3 9 0 2.971428 10.154753 4.811139 4 8 0 2.745296 5.923761 5.047989 5 1 0 1.798605 5.737177 4.995724 6 7 0 5.143329 6.097590 1.608032 7 7 0 4.904030 8.155699 2.515015 8 7 0 4.750548 7.200088 3.456649 9 7 0 1.891738 7.720059 8.748353 10 7 0 -0.117100 9.163164 15.934889 11 6 0 5.137810 7.444151 1.428360 12 6 0 4.891382 5.983075 2.897812 13 6 0 4.430256 7.545436 4.817264 14 6 0 2.935059 7.315244 5.140263 15 6 0 2.024682 8.095447 4.133445 16 6 0 1.202128 7.392436 3.247960 17 6 0 0.435224 8.101076 2.335392 18 6 0 0.406720 9.497980 2.326267 19 6 0 1.253150 10.175436 3.178923 20 6 0 2.059742 9.487350 4.041070 21 6 0 2.584426 7.837524 6.475200 22 6 0 2.216596 7.116235 7.597409 23 6 0 1.753617 5.498228 9.345094 24 6 0 1.639249 6.840777 9.727412 25 6 0 1.264650 7.316666 11.067936 26 6 0 1.062310 6.429268 12.132895 27 6 0 0.706698 6.900061 13.386436 28 6 0 0.548778 8.276648 13.592382 29 6 0 0.751011 9.173219 12.534573 30 6 0 1.105917 8.692027 11.285511 31 6 0 0.181531 8.766088 14.884558 32 1 0 5.317195 7.915483 0.471509 33 1 0 4.802873 5.067282 3.464006 34 1 0 1.185807 6.309791 3.205629 35 1 0 -0.324330 9.998895 1.692549 36 1 0 2.602160 8.914916 6.603879 37 1 0 1.588986 4.616062 9.948799 38 1 0 1.185222 5.360352 11.995505 39 1 0 0.552036 6.208752 14.207508 40 1 0 0.628456 10.238477 12.697411 41 1 0 1.264059 9.377125 10.460233 42 1 0 4.686278 8.593290 4.959633 43 1 0 5.020461 6.926648 5.497965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042314 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783326 4.440115 4.574337 0.966317 0.000000 6 N 6.829172 5.649108 5.606926 4.196913 4.774257 7 N 6.505902 5.404075 3.606016 4.007198 4.652615 8 N 5.305540 5.470407 3.705395 2.860491 3.636320 9 N 2.600030 7.603426 4.753433 4.200945 4.245317 10 N 9.344718 14.553226 11.587065 11.713737 11.622075 11 C 7.256782 5.487675 4.846004 4.597545 5.175919 12 C 5.563029 5.611791 4.974931 3.038497 3.745260 13 C 4.272391 5.825702 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522386 3.618717 2.365658 2.464121 2.521125 16 C 5.018643 2.345366 3.633778 2.788992 2.479989 17 C 6.300572 1.344003 4.096247 4.175561 3.811061 18 C 7.038013 2.371358 3.630932 5.064755 4.817362 19 C 6.694986 3.613777 2.370028 4.878180 4.826637 20 C 5.540086 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800699 2.878962 2.392759 2.686600 22 C 1.770634 6.631853 4.191142 2.863749 2.974101 23 C 1.687803 8.354622 6.612340 4.430532 4.356161 24 C 2.559169 8.494017 6.076749 4.895024 4.861296 25 C 3.990339 9.714183 7.079219 6.353917 6.296956 26 C 4.679362 10.781736 8.433984 7.299580 7.208351 27 C 6.057569 11.954928 9.447632 8.639372 8.540996 28 C 6.762155 12.167159 9.300901 9.130576 9.050608 29 C 6.313044 11.238837 8.095993 8.401493 8.350933 30 C 5.004746 9.986130 6.894723 7.018372 6.983722 31 C 8.186200 13.474020 10.544463 10.555084 10.467964 32 H 8.300984 5.779266 5.417503 5.614783 6.131396 33 H 5.001396 5.995325 5.572371 2.734261 3.438102 34 H 4.727603 2.553019 4.533193 2.444446 1.976828 35 H 8.020779 2.594916 4.540035 6.106414 5.794830 36 H 3.758284 6.093417 2.210763 3.374654 3.651012 37 H 2.421035 9.118054 7.680091 5.202410 5.082696 38 H 4.390399 10.814150 8.819973 7.142775 7.036701 39 H 6.744477 12.806810 10.474548 9.422760 9.307700 40 H 7.148225 11.600318 8.227382 9.033904 8.997051 41 H 4.957533 9.324327 5.952485 6.588791 6.587550 42 H 4.934992 6.228734 2.323989 3.301757 4.061692 43 H 3.925798 6.718712 3.884704 2.526784 3.470942 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011830 6.936728 6.036993 0.000000 10 N 15.566910 14.363835 13.537138 7.600282 0.000000 11 C 1.358507 1.319762 2.079302 8.012203 15.524447 12 C 1.319137 2.206125 1.346571 6.800280 14.323520 13 C 3.592200 2.428422 1.439835 4.682737 12.120110 14 C 4.340022 3.387497 2.478672 3.777659 11.369012 15 C 4.482756 3.303573 2.947892 4.632059 12.041650 16 C 4.460836 3.850177 3.559752 5.553127 12.877655 17 C 5.168100 4.472748 4.548737 6.587311 13.652084 18 C 5.874860 4.697142 5.042510 6.827112 13.622814 19 C 5.850643 4.224812 4.600175 6.120067 12.869224 20 C 5.188320 3.491721 3.579602 5.030910 12.095729 21 C 5.767554 4.600529 3.769623 2.379252 9.926796 22 C 6.743592 5.842390 4.855289 1.339705 8.896608 23 C 8.468264 7.977295 6.822881 2.304714 7.768960 24 C 8.874414 8.025365 7.009404 1.339942 6.856458 25 C 10.296605 9.332820 8.372381 2.436480 5.385723 26 C 11.293248 10.499666 9.459096 3.716075 4.829115 27 C 12.611838 11.721008 10.725829 4.856803 3.506407 28 C 13.018558 11.903400 11.024833 5.057465 2.591648 29 C 12.171329 10.893781 10.114259 4.212884 3.509397 30 C 10.802102 9.572613 8.763578 2.828323 4.830574 31 C 14.422429 13.254440 12.406667 6.455386 1.161914 32 H 2.150966 2.098648 3.121529 8.959804 16.437895 33 H 2.149903 3.232512 2.133460 6.590619 14.018035 34 H 4.273093 4.208267 3.682800 5.762724 13.110048 35 H 6.717337 5.604424 6.058032 7.738760 14.268343 36 H 6.273225 4.753296 4.178667 2.555612 9.722332 37 H 9.186766 8.875793 7.669464 3.341785 7.708446 38 H 11.140454 10.560454 9.434417 4.075706 5.628158 39 H 13.410411 12.627148 11.584093 5.820758 3.487139 40 H 12.669070 11.238313 10.564805 4.851120 3.491907 41 H 10.206152 8.824271 8.120669 2.463814 5.650242 42 H 4.203646 2.493002 2.050390 4.788151 11.993892 43 H 3.979197 3.228330 2.077160 4.580767 11.845924 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318211 3.260439 1.546910 0.000000 15 C 4.175313 3.769201 2.560646 1.565626 0.000000 16 C 4.336267 3.964782 3.592622 2.567064 1.398178 17 C 4.834105 4.965842 4.735895 3.838490 2.399875 18 C 5.235233 5.726553 5.119212 4.367540 2.801926 19 C 5.061123 5.558025 4.437912 3.854395 2.415103 20 C 4.524977 4.648136 3.161147 2.586977 1.395405 21 C 5.669665 4.643138 2.498231 1.475729 2.421499 22 C 6.833607 5.524920 3.579624 2.567754 3.604821 23 C 8.826893 7.186661 5.644174 4.730535 5.829263 24 C 9.026530 7.612848 5.691732 4.790217 5.745888 25 C 10.389372 9.037842 7.010300 6.158538 7.019354 26 C 11.498989 10.007379 8.130642 7.293082 8.227607 27 C 12.764261 11.329770 9.365474 8.552038 9.422520 28 C 13.027498 11.768285 9.623058 8.834985 9.575105 29 C 12.065721 10.962976 8.703067 7.930823 8.565208 30 C 10.722723 9.592793 7.362345 6.557848 7.235475 31 C 14.400746 13.176113 10.995093 10.229280 10.928559 32 H 1.081618 3.130889 4.450751 5.275616 4.927758 33 H 3.147307 1.080318 2.848051 3.369258 4.163686 34 H 4.479262 3.732664 3.827615 2.795287 2.180165 35 H 6.035850 6.692019 6.195917 5.450901 3.885735 36 H 5.947997 5.250825 2.899897 2.193614 2.666094 37 H 9.653503 7.905123 6.556425 5.676224 6.790751 38 H 11.472999 9.843344 8.175083 7.340155 8.366446 39 H 13.633127 12.115696 10.247146 9.440237 10.354471 40 H 12.455281 11.502744 9.154391 8.424737 8.937759 41 H 10.015840 9.048052 6.724804 5.945223 6.499961 42 H 3.740894 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769077 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366509 0.000000 21 C 3.538916 4.671888 4.971233 4.254829 2.987007 22 C 4.474722 5.641987 6.060800 5.459849 4.277188 23 C 6.408370 7.592686 8.189998 7.755539 6.643755 24 C 6.517568 7.594734 7.959698 7.358785 6.286148 25 C 7.820593 8.806848 9.050467 8.391020 7.397357 26 C 8.938082 9.958877 10.296443 9.707925 8.707719 27 C 10.162509 11.119429 11.365144 10.734058 9.790846 28 C 10.402681 11.258932 11.333013 10.608566 9.745583 29 C 9.466566 10.260238 10.219271 9.422566 8.599479 30 C 8.142507 8.994648 9.022555 8.242509 7.350119 31 C 11.761758 12.569334 12.581615 11.838772 11.028560 32 H 4.991596 5.228971 5.482444 5.380886 5.081686 33 H 4.291664 5.436362 6.344422 6.226960 5.234002 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142869 1.089472 2.174608 3.385413 36 H 3.942109 4.855711 4.843334 3.890895 2.681397 37 H 7.263550 8.452246 9.128738 8.766450 7.671527 38 H 8.980489 10.069351 10.546098 10.045982 9.003884 39 H 11.042437 12.022549 12.328991 11.741202 10.787903 40 H 9.885401 10.581930 10.399909 9.539173 8.805964 41 H 7.480621 8.266093 8.179916 7.324949 6.469228 42 H 4.063395 5.019997 5.105654 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488643 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400601 0.000000 25 C 4.806904 3.604294 2.552252 1.470986 0.000000 26 C 6.025739 4.730215 3.019366 2.507697 1.400912 27 C 7.222872 5.986598 4.403819 3.776457 2.420808 28 C 7.415590 6.329920 5.216389 4.264839 2.794077 29 C 6.470046 5.545693 4.968254 3.756249 2.421081 30 C 5.104435 4.161590 3.792767 2.477750 1.401482 31 C 8.795081 7.743775 6.620878 5.694552 4.223810 32 H 6.596849 7.812232 9.863200 10.017686 11.360721 33 H 4.654357 5.288861 6.638590 7.237683 8.683232 34 H 3.870426 4.582642 6.218848 6.559056 7.926910 35 H 6.000511 7.045098 9.117856 8.853721 9.880136 36 H 1.085194 2.090698 4.461842 3.871138 4.926575 37 H 4.840931 3.489097 1.081564 2.236268 2.941246 38 H 6.210307 4.846659 2.714178 2.746278 2.166531 39 H 8.159173 6.876605 5.058825 4.653252 3.404733 40 H 6.950273 6.187132 5.913879 4.624603 3.405423 41 H 4.471490 3.770240 4.065592 2.666619 2.148207 42 H 2.699242 3.903702 6.116549 5.923462 7.116789 43 H 2.778299 3.507886 5.245288 5.415551 6.729250 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429734 2.452039 3.716600 32 H 12.502032 13.750750 13.965155 12.959531 11.631016 33 H 9.539206 10.890012 11.444709 10.749488 9.379883 34 H 8.928920 10.209153 10.590514 9.768186 8.424128 35 H 11.120514 12.141367 12.055475 10.926462 9.786646 36 H 6.254566 7.324991 7.311836 6.218247 4.919970 37 H 2.887105 4.220478 5.268550 5.306233 4.316671 38 H 1.084695 2.129408 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395345 3.874167 3.396033 2.146552 1.084183 42 H 8.322970 9.471805 9.578285 8.555838 7.269489 43 H 7.741875 8.990953 9.345482 8.531654 7.206657 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863397 4.163150 0.000000 34 H 11.976617 5.207881 3.833243 0.000000 35 H 13.259141 6.136640 7.331239 4.263732 0.000000 36 H 8.628514 6.780578 5.431963 4.510082 5.818979 37 H 6.600406 10.705361 7.251567 6.964310 10.039987 38 H 4.577451 12.506174 9.271449 8.841004 11.399374 39 H 2.671262 14.638898 11.610142 11.020582 13.105625 40 H 2.674189 13.298618 11.376413 10.287815 11.048628 41 H 4.595639 10.878369 8.946795 7.876797 8.932069 42 H 10.900769 4.582656 3.831870 4.532571 6.144571 43 H 10.719464 5.131385 2.764340 4.509976 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611525 2.214949 0.000000 39 H 8.327155 4.663532 2.452277 0.000000 40 H 6.540524 6.331590 4.959713 4.304058 0.000000 41 H 4.107994 4.799465 4.300900 4.958593 2.480098 42 H 2.674049 7.092485 8.497810 10.406785 8.890769 43 H 3.320306 6.076492 7.705865 9.815209 9.060349 41 42 43 41 H 0.000000 42 H 6.525533 0.000000 43 H 6.688758 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169517 0.0584900 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4939146380 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000087 0.000050 -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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3023. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2140 1846. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3213 1003. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000765 0.000000126 0.000000285 2 9 -0.000001202 -0.000001381 0.000000562 3 9 -0.000001251 0.000000017 -0.000000421 4 8 0.000000022 -0.000000021 0.000000080 5 1 0.000000161 -0.000000314 0.000000289 6 7 -0.000000791 0.000000280 -0.000000546 7 7 -0.000001177 0.000000363 -0.000000690 8 7 -0.000000647 0.000000375 -0.000000607 9 7 0.000000342 0.000000071 0.000000085 10 7 0.000001593 0.000000316 0.000000318 11 6 -0.000001188 0.000000264 -0.000000621 12 6 -0.000000454 0.000000348 -0.000000414 13 6 -0.000000464 0.000000441 -0.000000490 14 6 -0.000000452 0.000000015 -0.000000105 15 6 -0.000000763 -0.000000413 -0.000000043 16 6 -0.000000712 -0.000000672 0.000000273 17 6 -0.000001192 -0.000000980 0.000000353 18 6 -0.000001713 -0.000001150 0.000000153 19 6 -0.000001623 -0.000000435 -0.000000076 20 6 -0.000001106 -0.000000479 -0.000000198 21 6 -0.000000145 0.000000054 -0.000000066 22 6 0.000000366 0.000000061 0.000000019 23 6 0.000001261 0.000000159 0.000000255 24 6 0.000000848 0.000000243 0.000000172 25 6 0.000001025 0.000000191 0.000000219 26 6 0.000001554 0.000000253 0.000000295 27 6 0.000001679 0.000000170 0.000000397 28 6 0.000001333 0.000000229 0.000000228 29 6 0.000000841 0.000000295 0.000000060 30 6 0.000000700 0.000000116 0.000000071 31 6 0.000001429 0.000000387 0.000000548 32 1 -0.000001566 0.000000221 -0.000000755 33 1 -0.000000037 0.000000405 -0.000000319 34 1 -0.000000476 -0.000000698 0.000000374 35 1 -0.000001895 -0.000001306 0.000000282 36 1 -0.000000476 0.000000076 -0.000000247 37 1 0.000001587 0.000000181 0.000000435 38 1 0.000001791 0.000000297 0.000000490 39 1 0.000002058 0.000000328 0.000000538 40 1 0.000000546 0.000000206 0.000000072 41 1 0.000000292 0.000000125 0.000000033 42 1 -0.000000745 0.000000532 -0.000000701 43 1 -0.000000117 0.000000705 -0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000724 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 0.000000037 Search for a local minimum. Step number 165 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 1.73D-11 DEPred=-2.41D-11 R=-7.17D-01 Trust test=-7.17D-01 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.67108226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.57442 0.42558 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 -0.00000 -0.00000 -0.00000 3.34601 R2 3.18949 -0.00000 -0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 -0.00000 0.00000 2.58389 R5 1.82607 -0.00000 -0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 -0.00000 0.00000 -0.00000 2.65958 R7 2.56721 0.00000 -0.00000 0.00000 0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 0.00000 2.49281 R9 2.55178 0.00000 -0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 -0.00000 0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 -0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 -0.00000 -0.00000 0.00000 0.00000 2.53167 R14 2.53212 -0.00000 -0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 -0.00000 0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 -0.00000 -0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 -0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 -0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 -0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 0.00000 -0.00000 0.00000 -0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 -0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 -0.00000 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1.78519 -0.00000 -0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 -0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 -0.00000 0.00000 -0.00000 2.15108 A11 2.12096 -0.00000 -0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 -0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 0.00000 -0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 -0.00000 -0.00000 0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 -0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 0.00000 -0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D97 3.13885 0.00000 0.00000 -0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00127 D100 -3.14104 0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14085 0.00000 -0.00000 0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.088069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196435 5.350187 7.723158 2 9 0 -0.349432 7.412054 1.489262 3 9 0 2.971412 10.154754 4.811137 4 8 0 2.745304 5.923762 5.047992 5 1 0 1.798614 5.737172 4.995726 6 7 0 5.143332 6.097601 1.608032 7 7 0 4.904028 8.155710 2.515015 8 7 0 4.750548 7.200099 3.456649 9 7 0 1.891738 7.720058 8.748353 10 7 0 -0.117099 9.163167 15.934889 11 6 0 5.137810 7.444163 1.428360 12 6 0 4.891385 5.983086 2.897812 13 6 0 4.430255 7.545445 4.817264 14 6 0 2.935059 7.315246 5.140263 15 6 0 2.024678 8.095442 4.133444 16 6 0 1.202129 7.392426 3.247960 17 6 0 0.435222 8.101060 2.335391 18 6 0 0.406709 9.497963 2.326264 19 6 0 1.253135 10.175425 3.178920 20 6 0 2.059730 9.487345 4.041067 21 6 0 2.584425 7.837525 6.475200 22 6 0 2.216599 7.116235 7.597410 23 6 0 1.753628 5.498228 9.345096 24 6 0 1.639252 6.840777 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062267 6.429265 12.132885 27 6 0 0.706654 6.900059 13.386426 28 6 0 0.548779 8.276649 13.592383 29 6 0 0.751057 9.173223 12.534584 30 6 0 1.105962 8.692030 11.285523 31 6 0 0.181532 8.766089 14.884559 32 1 0 5.317194 7.915495 0.471509 33 1 0 4.802878 5.067293 3.464006 34 1 0 1.185814 6.309780 3.205630 35 1 0 -0.324343 9.998873 1.692544 36 1 0 2.602153 8.914917 6.603878 37 1 0 1.589005 4.616061 9.948803 38 1 0 1.185140 5.360346 11.995486 39 1 0 0.551957 6.208747 14.207489 40 1 0 0.628536 10.238483 12.697430 41 1 0 1.264138 9.377130 10.460252 42 1 0 4.686271 8.593301 4.959631 43 1 0 5.020464 6.926662 5.497965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042314 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790476 4.945397 4.243645 0.000000 5 H 2.783326 4.440115 4.574337 0.966317 0.000000 6 N 6.829172 5.649101 5.606925 4.196913 4.774256 7 N 6.505903 5.404076 3.606018 4.007201 4.652618 8 N 5.305541 5.470404 3.705395 2.860491 3.636320 9 N 2.600030 7.603428 4.753432 4.200944 4.245317 10 N 9.344719 14.553230 11.587062 11.713736 11.622077 11 C 7.256783 5.487674 4.846005 4.597547 5.175920 12 C 5.563028 5.611784 4.974930 3.038496 3.745257 13 C 4.272392 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522386 3.618717 2.365658 2.464121 2.521125 16 C 5.018643 2.345366 3.633778 2.788992 2.479989 17 C 6.300572 1.344003 4.096247 4.175561 3.811061 18 C 7.038013 2.371358 3.630932 5.064755 4.817362 19 C 6.694986 3.613777 2.370029 4.878180 4.826637 20 C 5.540086 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800700 2.878961 2.392759 2.686601 22 C 1.770634 6.631854 4.191141 2.863748 2.974102 23 C 1.687803 8.354622 6.612338 4.430531 4.356161 24 C 2.559169 8.494018 6.076748 4.895023 4.861296 25 C 3.990339 9.714184 7.079218 6.353916 6.296956 26 C 4.679363 10.781719 8.433985 7.299579 7.208344 27 C 6.057570 11.954914 9.447632 8.639371 8.540990 28 C 6.762156 12.167162 9.300898 9.130576 9.050609 29 C 6.313045 11.238858 8.095987 8.401492 8.350939 30 C 5.004747 9.986152 6.894718 7.018372 6.983730 31 C 8.186201 13.474023 10.544460 10.555084 10.467965 32 H 8.300985 5.779266 5.417504 5.614786 6.131398 33 H 5.001395 5.995316 5.572369 2.734258 3.438097 34 H 4.727603 2.553019 4.533193 2.444446 1.976828 35 H 8.020780 2.594916 4.540035 6.106414 5.794830 36 H 3.758284 6.093419 2.210762 3.374654 3.651012 37 H 2.421034 9.118056 7.680090 5.202409 5.082695 38 H 4.390400 10.814118 8.819977 7.142774 7.036689 39 H 6.744478 12.806785 10.474549 9.422758 9.307691 40 H 7.148225 11.600351 8.227375 9.033904 8.997062 41 H 4.957533 9.324366 5.952477 6.588791 6.587564 42 H 4.934993 6.228733 2.323990 3.301758 4.061692 43 H 3.925798 6.718711 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011830 6.936728 6.036993 0.000000 10 N 15.566909 14.363833 13.537137 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012203 15.524445 12 C 1.319137 2.206125 1.346571 6.800279 14.323519 13 C 3.592200 2.428422 1.439835 4.682737 12.120109 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482753 3.303574 2.947890 4.632059 12.041650 16 C 4.460831 3.850178 3.559749 5.553128 12.877657 17 C 5.168095 4.472749 4.548735 6.587313 13.652086 18 C 5.874855 4.697143 5.042508 6.827114 13.622816 19 C 5.850639 4.224813 4.600174 6.120068 12.869225 20 C 5.188317 3.491722 3.579601 5.030911 12.095729 21 C 5.767553 4.600530 3.769623 2.379251 9.926795 22 C 6.743592 5.842390 4.855289 1.339705 8.896608 23 C 8.468264 7.977296 6.822881 2.304714 7.768961 24 C 8.874415 8.025366 7.009405 1.339942 6.856458 25 C 10.296605 9.332820 8.372381 2.436479 5.385723 26 C 11.293255 10.499675 9.459105 3.716076 4.829116 27 C 12.611844 11.721015 10.725836 4.856803 3.506407 28 C 13.018557 11.903399 11.024832 5.057465 2.591648 29 C 12.171321 10.893772 10.114250 4.212883 3.509397 30 C 10.802094 9.572604 8.763568 2.828321 4.830575 31 C 14.422429 13.254439 12.406665 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590617 14.018034 34 H 4.273089 4.208269 3.682798 5.762725 13.110050 35 H 6.717331 5.604425 6.058029 7.738763 14.268347 36 H 6.273224 4.753297 4.178667 2.555612 9.722330 37 H 9.186765 8.875793 7.669463 3.341785 7.708449 38 H 11.140468 10.560470 9.434435 4.075708 5.628158 39 H 13.410421 12.627159 11.584106 5.820759 3.487140 40 H 12.669058 11.238299 10.564790 4.851118 3.491907 41 H 10.206138 8.824254 8.120651 2.463811 5.650242 42 H 4.203646 2.493001 2.050390 4.788151 11.993890 43 H 3.979198 3.228329 2.077160 4.580767 11.845922 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175312 3.769197 2.560646 1.565626 0.000000 16 C 4.336266 3.964776 3.592621 2.567064 1.398178 17 C 4.834104 4.965836 4.735894 3.838490 2.399875 18 C 5.235231 5.726547 5.119211 4.367540 2.801926 19 C 5.061122 5.558021 4.437911 3.854396 2.415104 20 C 4.524976 4.648133 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498230 1.475729 2.421500 22 C 6.833607 5.524919 3.579624 2.567754 3.604822 23 C 8.826894 7.186660 5.644174 4.730534 5.829263 24 C 9.026531 7.612848 5.691733 4.790217 5.745888 25 C 10.389372 9.037842 7.010300 6.158537 7.019354 26 C 11.498996 10.007387 8.130653 7.293084 8.227602 27 C 12.764267 11.329777 9.365483 8.552039 9.422516 28 C 13.027497 11.768284 9.623057 8.834984 9.575105 29 C 12.065714 10.962968 8.703056 7.930821 8.565213 30 C 10.722715 9.592784 7.362333 6.557846 7.235481 31 C 14.400745 13.176112 10.995092 10.229279 10.928560 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369255 4.163680 34 H 4.479262 3.732658 3.827614 2.795287 2.180165 35 H 6.035847 6.692013 6.195916 5.450901 3.885735 36 H 5.947997 5.250824 2.899897 2.193614 2.666095 37 H 9.653503 7.905122 6.556423 5.676224 6.790751 38 H 11.473014 9.843360 8.175103 7.340159 8.366438 39 H 13.633137 12.115707 10.247160 9.440238 10.354463 40 H 12.455268 11.502730 9.154373 8.424733 8.937768 41 H 10.015826 9.048037 6.724781 5.945219 6.499973 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538917 4.671889 4.971235 4.254830 2.987008 22 C 4.474723 5.641988 6.060801 5.459850 4.277189 23 C 6.408370 7.592687 8.189998 7.755540 6.643755 24 C 6.517569 7.594735 7.959699 7.358786 6.286148 25 C 7.820594 8.806849 9.050468 8.391021 7.397357 26 C 8.938072 9.958864 10.296430 9.707916 8.707715 27 C 10.162500 11.119418 11.365133 10.734051 9.790842 28 C 10.402682 11.258934 11.333015 10.608566 9.745583 29 C 9.466577 10.260254 10.219287 9.422576 8.599484 30 C 8.142520 8.994665 9.022572 8.242520 7.350125 31 C 11.761760 12.569337 12.581618 11.838773 11.028560 32 H 4.991597 5.228972 5.482443 5.380886 5.081686 33 H 4.291656 5.436353 6.344415 6.226955 5.233997 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142868 1.089472 2.174608 3.385414 36 H 3.942111 4.855712 4.843336 3.890896 2.681398 37 H 7.263551 8.452247 9.128740 8.766451 7.671527 38 H 8.980471 10.069326 10.546074 10.045967 9.003878 39 H 11.042423 12.022528 12.328972 11.741190 10.787897 40 H 9.885420 10.581956 10.399936 9.539190 8.805972 41 H 7.480645 8.266125 8.179948 7.324971 6.469239 42 H 4.063394 5.019996 5.105652 4.178573 2.922635 43 H 4.456359 5.692586 6.161007 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025741 4.730216 3.019367 2.507698 1.400912 27 C 7.222873 5.986599 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216390 4.264839 2.794077 29 C 6.470043 5.545692 4.968256 3.756249 2.421081 30 C 5.104432 4.161589 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694552 4.223811 32 H 6.596849 7.812232 9.863201 10.017686 11.360721 33 H 4.654355 5.288859 6.638589 7.237683 8.683231 34 H 3.870427 4.582643 6.218848 6.559056 7.926910 35 H 6.000513 7.045100 9.117857 8.853722 9.880138 36 H 1.085194 2.090698 4.461842 3.871138 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941247 38 H 6.210312 4.846662 2.714177 2.746279 2.166531 39 H 8.159175 6.876606 5.058825 4.653252 3.404733 40 H 6.950269 6.187130 5.913881 4.624603 3.405423 41 H 4.471485 3.770238 4.065594 2.666618 2.148207 42 H 2.699242 3.903701 6.116550 5.923463 7.116789 43 H 2.778299 3.507886 5.245289 5.415552 6.729251 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452039 3.716600 32 H 12.502039 13.750755 13.965155 12.959524 11.631009 33 H 9.539214 10.890019 11.444708 10.749479 9.379874 34 H 8.928909 10.209144 10.590515 9.768198 8.424141 35 H 11.120499 12.141354 12.055478 10.926482 9.786667 36 H 6.254569 7.324993 7.311834 6.218243 4.919965 37 H 2.887105 4.220479 5.268553 5.306237 4.316674 38 H 1.084695 2.129408 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322982 9.471816 9.578283 8.555824 7.269475 43 H 7.741892 8.990966 9.345481 8.531640 7.206641 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863396 4.163150 0.000000 34 H 11.976619 5.207883 3.833234 0.000000 35 H 13.259144 6.136638 7.331231 4.263732 0.000000 36 H 8.628512 6.780579 5.431962 4.510083 5.818981 37 H 6.600410 10.705361 7.251564 6.964311 10.039989 38 H 4.577451 12.506187 9.271465 8.840984 11.399346 39 H 2.671262 14.638908 11.610154 11.020566 13.105602 40 H 2.674189 13.298606 11.376399 10.287834 11.048661 41 H 4.595639 10.878356 8.946779 7.876821 8.932107 42 H 10.900767 4.582655 3.831870 4.532570 6.144570 43 H 10.719463 5.131384 2.764342 4.509976 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611531 2.214945 0.000000 39 H 8.327158 4.663532 2.452277 0.000000 40 H 6.540517 6.331594 4.959713 4.304058 0.000000 41 H 4.107985 4.799469 4.300900 4.958593 2.480097 42 H 2.674048 7.092484 8.497834 10.406802 8.890746 43 H 3.320306 6.076491 7.705896 9.815231 9.060324 41 42 43 41 H 0.000000 42 H 6.525505 0.000000 43 H 6.688727 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169518 0.0584899 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4939764621 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000036 -0.000021 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1971. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2800 87. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1371. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1946 1830. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000845 0.000000097 0.000000246 2 9 -0.000001183 -0.000001347 0.000000593 3 9 -0.000001197 0.000000044 -0.000000434 4 8 0.000000066 -0.000000022 0.000000059 5 1 0.000000112 -0.000000325 0.000000288 6 7 -0.000000759 0.000000296 -0.000000537 7 7 -0.000001175 0.000000304 -0.000000694 8 7 -0.000000661 0.000000397 -0.000000549 9 7 0.000000381 0.000000105 0.000000043 10 7 0.000001603 0.000000314 0.000000311 11 6 -0.000001209 0.000000279 -0.000000652 12 6 -0.000000455 0.000000367 -0.000000429 13 6 -0.000000470 0.000000426 -0.000000507 14 6 -0.000000328 0.000000046 -0.000000156 15 6 -0.000000793 -0.000000428 -0.000000029 16 6 -0.000000771 -0.000000656 0.000000243 17 6 -0.000001165 -0.000000982 0.000000369 18 6 -0.000001624 -0.000001095 0.000000181 19 6 -0.000001666 -0.000000595 -0.000000133 20 6 -0.000001231 -0.000000424 -0.000000189 21 6 -0.000000170 0.000000073 -0.000000130 22 6 0.000000292 0.000000097 0.000000058 23 6 0.000001176 0.000000143 0.000000317 24 6 0.000000867 0.000000189 0.000000194 25 6 0.000001028 0.000000195 0.000000242 26 6 0.000001543 0.000000263 0.000000359 27 6 0.000001695 0.000000219 0.000000391 28 6 0.000001335 0.000000239 0.000000244 29 6 0.000000824 0.000000247 0.000000087 30 6 0.000000676 0.000000151 0.000000096 31 6 0.000001429 0.000000360 0.000000477 32 1 -0.000001565 0.000000216 -0.000000758 33 1 -0.000000040 0.000000390 -0.000000319 34 1 -0.000000468 -0.000000693 0.000000366 35 1 -0.000001893 -0.000001316 0.000000310 36 1 -0.000000463 0.000000092 -0.000000245 37 1 0.000001575 0.000000165 0.000000462 38 1 0.000001815 0.000000279 0.000000476 39 1 0.000002068 0.000000333 0.000000536 40 1 0.000000535 0.000000204 0.000000068 41 1 0.000000282 0.000000128 0.000000015 42 1 -0.000000738 0.000000533 -0.000000688 43 1 -0.000000125 0.000000691 -0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000724 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 0.000000016 Search for a local minimum. Step number 166 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -1.36D-12 DEPred=-1.09D-11 R= 1.25D-01 Trust test= 1.25D-01 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.38872371D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 -0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95860 R22 2.78872 -0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 -0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 -0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 -0.00000 0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 -0.00000 0.00000 0.00000 0.00000 1.94745 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 -0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D9 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D10 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D11 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10613 -0.00000 0.00000 -0.00000 -0.00000 -3.10613 D14 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D15 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13328 D16 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D17 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D18 3.10391 0.00000 0.00000 0.00000 0.00000 3.10391 D19 -0.03817 -0.00000 0.00000 -0.00000 -0.00000 -0.03817 D20 1.78261 0.00000 0.00000 0.00000 0.00000 1.78261 D21 -0.33255 -0.00000 0.00000 0.00000 0.00000 -0.33255 D22 -2.41130 0.00000 0.00000 0.00000 0.00000 -2.41130 D23 -1.31030 0.00000 0.00000 0.00000 0.00000 -1.31030 D24 2.85773 -0.00000 0.00000 0.00000 0.00000 2.85773 D25 0.77898 0.00000 0.00000 0.00000 0.00000 0.77898 D26 0.00948 0.00000 0.00000 -0.00000 -0.00000 0.00948 D27 -3.08130 -0.00000 0.00000 -0.00000 -0.00000 -3.08130 D28 -0.00991 -0.00000 0.00000 0.00000 0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D30 1.14578 0.00000 0.00000 0.00000 0.00000 1.14578 D31 -0.96697 0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 -0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 0.00000 0.00000 -0.00000 -0.00000 -3.07158 D38 1.16781 -0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 -0.00000 0.00000 -0.00000 -0.00000 -0.04701 D40 -3.12787 -0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08430 -0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 -0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 -0.00000 0.00000 -0.00000 -0.00000 1.02253 D45 0.09483 -0.00000 0.00000 -0.00000 -0.00000 0.09483 D46 -3.03372 -0.00000 0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96087 -0.00000 0.00000 -0.00000 -0.00000 -1.96087 D48 1.19377 0.00000 0.00000 -0.00000 -0.00000 1.19377 D49 2.22411 -0.00000 0.00000 -0.00000 -0.00000 2.22411 D50 -0.90444 -0.00000 0.00000 -0.00000 -0.00000 -0.90444 D51 -3.10619 -0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 -0.00000 0.00000 0.00000 0.00000 -0.03186 D53 -0.02331 0.00000 0.00000 -0.00000 -0.00000 -0.02331 D54 3.05102 0.00000 0.00000 0.00000 0.00000 3.05102 D55 0.06023 -0.00000 0.00000 0.00000 0.00000 0.06023 D56 -3.12382 0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 -0.00000 0.00000 0.00000 0.00000 -3.02156 D58 0.07757 0.00000 0.00000 0.00000 0.00000 0.07757 D59 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 -0.00000 0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 -0.00000 -0.00000 0.01430 D75 0.00586 0.00000 0.00000 -0.00000 -0.00000 0.00586 D76 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12783 -0.00000 0.00000 -0.00000 -0.00000 -3.12783 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 -3.08217 -0.00000 0.00000 -0.00000 -0.00000 -3.08217 D80 0.05960 -0.00000 0.00000 -0.00000 -0.00000 0.05960 D81 0.07060 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-0.00000 -0.00000 0.00127 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.239908D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196436 5.350187 7.723158 2 9 0 -0.349431 7.412051 1.489262 3 9 0 2.971410 10.154755 4.811137 4 8 0 2.745305 5.923762 5.047992 5 1 0 1.798615 5.737172 4.995726 6 7 0 5.143333 6.097602 1.608032 7 7 0 4.904028 8.155711 2.515015 8 7 0 4.750548 7.200100 3.456649 9 7 0 1.891738 7.720058 8.748353 10 7 0 -0.117099 9.163167 15.934889 11 6 0 5.137810 7.444163 1.428360 12 6 0 4.891385 5.983087 2.897812 13 6 0 4.430255 7.545446 4.817263 14 6 0 2.935060 7.315246 5.140263 15 6 0 2.024678 8.095442 4.133444 16 6 0 1.202129 7.392425 3.247960 17 6 0 0.435221 8.101058 2.335391 18 6 0 0.406707 9.497961 2.326264 19 6 0 1.253133 10.175425 3.178920 20 6 0 2.059728 9.487345 4.041067 21 6 0 2.584425 7.837525 6.475200 22 6 0 2.216599 7.116235 7.597410 23 6 0 1.753628 5.498228 9.345096 24 6 0 1.639252 6.840777 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062262 6.429264 12.132884 27 6 0 0.706650 6.900058 13.386425 28 6 0 0.548779 8.276649 13.592383 29 6 0 0.751061 9.173223 12.534585 30 6 0 1.105967 8.692030 11.285524 31 6 0 0.181532 8.766090 14.884559 32 1 0 5.317194 7.915496 0.471509 33 1 0 4.802879 5.067294 3.464006 34 1 0 1.185815 6.309779 3.205630 35 1 0 -0.324345 9.998871 1.692544 36 1 0 2.602153 8.914918 6.603878 37 1 0 1.589006 4.616061 9.948803 38 1 0 1.185132 5.360345 11.995484 39 1 0 0.551949 6.208746 14.207487 40 1 0 0.628544 10.238484 12.697432 41 1 0 1.264146 9.377131 10.460254 42 1 0 4.686271 8.593303 4.959631 43 1 0 5.020464 6.926664 5.497965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042314 0.000000 3 F 5.671359 5.439233 0.000000 4 O 2.790476 4.945397 4.243645 0.000000 5 H 2.783326 4.440114 4.574337 0.966317 0.000000 6 N 6.829172 5.649101 5.606926 4.196913 4.774255 7 N 6.505903 5.404075 3.606018 4.007201 4.652617 8 N 5.305541 5.470404 3.705396 2.860491 3.636320 9 N 2.600030 7.603428 4.753431 4.200944 4.245318 10 N 9.344719 14.553230 11.587061 11.713736 11.622077 11 C 7.256783 5.487673 4.846006 4.597547 5.175920 12 C 5.563028 5.611783 4.974930 3.038496 3.745257 13 C 4.272392 5.825700 2.989441 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522385 3.618717 2.365658 2.464121 2.521125 16 C 5.018643 2.345366 3.633778 2.788992 2.479989 17 C 6.300572 1.344003 4.096247 4.175561 3.811061 18 C 7.038013 2.371358 3.630932 5.064755 4.817361 19 C 6.694986 3.613777 2.370029 4.878180 4.826637 20 C 5.540086 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800700 2.878961 2.392759 2.686601 22 C 1.770634 6.631854 4.191140 2.863748 2.974102 23 C 1.687803 8.354622 6.612338 4.430531 4.356161 24 C 2.559170 8.494018 6.076748 4.895023 4.861296 25 C 3.990339 9.714184 7.079217 6.353916 6.296957 26 C 4.679363 10.781717 8.433984 7.299579 7.208344 27 C 6.057570 11.954912 9.447632 8.639371 8.540990 28 C 6.762156 12.167162 9.300897 9.130576 9.050610 29 C 6.313045 11.238859 8.095987 8.401492 8.350940 30 C 5.004747 9.986154 6.894717 7.018372 6.983731 31 C 8.186201 13.474024 10.544460 10.555084 10.467966 32 H 8.300985 5.779266 5.417505 5.614786 6.131398 33 H 5.001395 5.995315 5.572369 2.734257 3.438096 34 H 4.727603 2.553019 4.533193 2.444446 1.976827 35 H 8.020779 2.594916 4.540035 6.106414 5.794829 36 H 3.758284 6.093419 2.210762 3.374653 3.651013 37 H 2.421034 9.118055 7.680090 5.202408 5.082695 38 H 4.390400 10.814115 8.819977 7.142774 7.036688 39 H 6.744478 12.806782 10.474548 9.422758 9.307690 40 H 7.148226 11.600354 8.227374 9.033904 8.997063 41 H 4.957533 9.324369 5.952476 6.588791 6.587566 42 H 4.934993 6.228732 2.323990 3.301758 4.061692 43 H 3.925799 6.718711 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011830 6.936728 6.036993 0.000000 10 N 15.566909 14.363833 13.537137 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012203 15.524446 12 C 1.319137 2.206125 1.346571 6.800279 14.323519 13 C 3.592200 2.428422 1.439835 4.682737 12.120109 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482753 3.303575 2.947890 4.632059 12.041650 16 C 4.460831 3.850178 3.559749 5.553128 12.877657 17 C 5.168094 4.472749 4.548735 6.587313 13.652087 18 C 5.874855 4.697143 5.042508 6.827114 13.622816 19 C 5.850639 4.224814 4.600174 6.120068 12.869225 20 C 5.188317 3.491723 3.579601 5.030911 12.095729 21 C 5.767553 4.600530 3.769623 2.379251 9.926795 22 C 6.743592 5.842391 4.855289 1.339705 8.896608 23 C 8.468264 7.977296 6.822881 2.304714 7.768962 24 C 8.874415 8.025366 7.009405 1.339942 6.856458 25 C 10.296605 9.332821 8.372381 2.436479 5.385724 26 C 11.293256 10.499676 9.459106 3.716076 4.829116 27 C 12.611844 11.721016 10.725837 4.856803 3.506407 28 C 13.018557 11.903399 11.024832 5.057465 2.591648 29 C 12.171321 10.893771 10.114249 4.212883 3.509397 30 C 10.802094 9.572604 8.763567 2.828321 4.830575 31 C 14.422429 13.254439 12.406666 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590617 14.018034 34 H 4.273088 4.208268 3.682798 5.762725 13.110051 35 H 6.717331 5.604425 6.058029 7.738763 14.268347 36 H 6.273224 4.753297 4.178667 2.555611 9.722330 37 H 9.186765 8.875793 7.669463 3.341785 7.708450 38 H 11.140470 10.560472 9.434437 4.075708 5.628158 39 H 13.410422 12.627160 11.584107 5.820759 3.487140 40 H 12.669057 11.238297 10.564789 4.851118 3.491907 41 H 10.206137 8.824253 8.120650 2.463811 5.650243 42 H 4.203646 2.493001 2.050390 4.788151 11.993890 43 H 3.979198 3.228329 2.077160 4.580767 11.845922 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769197 2.560645 1.565626 0.000000 16 C 4.336266 3.964776 3.592621 2.567064 1.398178 17 C 4.834103 4.965835 4.735894 3.838490 2.399875 18 C 5.235232 5.726547 5.119211 4.367540 2.801926 19 C 5.061123 5.558021 4.437912 3.854396 2.415104 20 C 4.524977 4.648133 3.161146 2.586977 1.395405 21 C 5.669666 4.643137 2.498230 1.475729 2.421500 22 C 6.833607 5.524919 3.579624 2.567754 3.604822 23 C 8.826894 7.186660 5.644174 4.730534 5.829263 24 C 9.026531 7.612848 5.691733 4.790217 5.745888 25 C 10.389372 9.037842 7.010300 6.158537 7.019354 26 C 11.498997 10.007388 8.130654 7.293084 8.227601 27 C 12.764268 11.329777 9.365484 8.552039 9.422515 28 C 13.027497 11.768284 9.623057 8.834984 9.575105 29 C 12.065713 10.962967 8.703055 7.930821 8.565213 30 C 10.722715 9.592783 7.362332 6.557846 7.235481 31 C 14.400745 13.176112 10.995092 10.229279 10.928560 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369255 4.163680 34 H 4.479261 3.732657 3.827614 2.795287 2.180165 35 H 6.035848 6.692012 6.195916 5.450901 3.885735 36 H 5.947997 5.250824 2.899897 2.193614 2.666095 37 H 9.653503 7.905122 6.556424 5.676224 6.790751 38 H 11.473015 9.843362 8.175105 7.340159 8.366437 39 H 13.633138 12.115708 10.247162 9.440239 10.354463 40 H 12.455267 11.502729 9.154371 8.424733 8.937768 41 H 10.015825 9.048035 6.724779 5.945218 6.499974 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538917 4.671889 4.971234 4.254830 2.987008 22 C 4.474723 5.641988 6.060801 5.459850 4.277189 23 C 6.408370 7.592686 8.189998 7.755539 6.643754 24 C 6.517569 7.594734 7.959698 7.358786 6.286147 25 C 7.820594 8.806849 9.050468 8.391021 7.397357 26 C 8.938071 9.958862 10.296428 9.707915 8.707714 27 C 10.162499 11.119416 11.365132 10.734050 9.790841 28 C 10.402682 11.258934 11.333014 10.608566 9.745582 29 C 9.466578 10.260256 10.219288 9.422577 8.599484 30 C 8.142521 8.994666 9.022573 8.242520 7.350125 31 C 11.761760 12.569337 12.581618 11.838773 11.028560 32 H 4.991597 5.228972 5.482444 5.380887 5.081687 33 H 4.291656 5.436353 6.344414 6.226955 5.233997 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843336 3.890896 2.681398 37 H 7.263550 8.452246 9.128739 8.766450 7.671527 38 H 8.980469 10.069323 10.546072 10.045965 9.003876 39 H 11.042421 12.022526 12.328970 11.741188 10.787896 40 H 9.885422 10.581959 10.399938 9.539191 8.805972 41 H 7.480648 8.266128 8.179950 7.324972 6.469239 42 H 4.063393 5.019996 5.105652 4.178573 2.922635 43 H 4.456359 5.692586 6.161007 5.488643 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025741 4.730216 3.019367 2.507698 1.400912 27 C 7.222874 5.986599 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216390 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421082 30 C 5.104432 4.161589 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596849 7.812232 9.863201 10.017687 11.360721 33 H 4.654354 5.288859 6.638589 7.237682 8.683231 34 H 3.870427 4.582643 6.218848 6.559056 7.926910 35 H 6.000513 7.045099 9.117856 8.853722 9.880138 36 H 1.085194 2.090697 4.461842 3.871138 4.926575 37 H 4.840930 3.489096 1.081564 2.236269 2.941247 38 H 6.210312 4.846662 2.714177 2.746279 2.166531 39 H 8.159175 6.876606 5.058825 4.653252 3.404733 40 H 6.950269 6.187130 5.913881 4.624603 3.405423 41 H 4.471485 3.770238 4.065594 2.666618 2.148207 42 H 2.699242 3.903701 6.116550 5.923463 7.116789 43 H 2.778299 3.507886 5.245290 5.415552 6.729251 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715933 2.449944 1.429735 2.452040 3.716600 32 H 12.502040 13.750756 13.965155 12.959524 11.631009 33 H 9.539215 10.890019 11.444708 10.749479 9.379873 34 H 8.928908 10.209143 10.590516 9.768199 8.424143 35 H 11.120497 12.141352 12.055478 10.926483 9.786668 36 H 6.254569 7.324993 7.311834 6.218243 4.919965 37 H 2.887105 4.220479 5.268553 5.306237 4.316675 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409747 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322983 9.471817 9.578283 8.555823 7.269474 43 H 7.741893 8.990967 9.345482 8.531638 7.206639 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863396 4.163150 0.000000 34 H 11.976620 5.207882 3.833233 0.000000 35 H 13.259144 6.136639 7.331231 4.263732 0.000000 36 H 8.628512 6.780579 5.431961 4.510083 5.818981 37 H 6.600410 10.705361 7.251564 6.964310 10.039988 38 H 4.577451 12.506188 9.271467 8.840982 11.399343 39 H 2.671262 14.638909 11.610155 11.020565 13.105599 40 H 2.674189 13.298605 11.376398 10.287836 11.048663 41 H 4.595639 10.878355 8.946777 7.876824 8.932110 42 H 10.900767 4.582655 3.831870 4.532570 6.144570 43 H 10.719463 5.131384 2.764343 4.509976 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611531 2.214945 0.000000 39 H 8.327158 4.663532 2.452277 0.000000 40 H 6.540516 6.331595 4.959713 4.304059 0.000000 41 H 4.107984 4.799469 4.300900 4.958593 2.480097 42 H 2.674048 7.092485 8.497836 10.406804 8.890744 43 H 3.320306 6.076491 7.705899 9.815233 9.060322 41 42 43 41 H 0.000000 42 H 6.525503 0.000000 43 H 6.688724 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169518 0.0584899 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4939757148 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2896 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1710 222. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 4 cycles NFock= 4 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 0.000000853 0.000000096 0.000000238 2 9 -0.000001182 -0.000001345 0.000000594 3 9 -0.000001229 0.000000016 -0.000000463 4 8 0.000000075 -0.000000039 0.000000050 5 1 0.000000105 -0.000000320 0.000000290 6 7 -0.000000773 0.000000293 -0.000000513 7 7 -0.000001165 0.000000321 -0.000000688 8 7 -0.000000678 0.000000390 -0.000000550 9 7 0.000000384 0.000000126 0.000000040 10 7 0.000001594 0.000000330 0.000000349 11 6 -0.000001211 0.000000274 -0.000000659 12 6 -0.000000433 0.000000356 -0.000000443 13 6 -0.000000471 0.000000439 -0.000000519 14 6 -0.000000318 0.000000040 -0.000000148 15 6 -0.000000780 -0.000000360 -0.000000025 16 6 -0.000000784 -0.000000688 0.000000237 17 6 -0.000001197 -0.000001012 0.000000342 18 6 -0.000001611 -0.000001037 0.000000183 19 6 -0.000001625 -0.000000688 -0.000000085 20 6 -0.000001221 -0.000000354 -0.000000189 21 6 -0.000000173 0.000000076 -0.000000133 22 6 0.000000290 0.000000098 0.000000052 23 6 0.000001173 0.000000148 0.000000334 24 6 0.000000865 0.000000150 0.000000199 25 6 0.000001028 0.000000195 0.000000238 26 6 0.000001529 0.000000260 0.000000389 27 6 0.000001675 0.000000311 0.000000413 28 6 0.000001320 0.000000267 0.000000297 29 6 0.000000815 0.000000194 0.000000169 30 6 0.000000674 0.000000175 0.000000128 31 6 0.000001483 0.000000283 0.000000279 32 1 -0.000001566 0.000000218 -0.000000756 33 1 -0.000000040 0.000000397 -0.000000323 34 1 -0.000000466 -0.000000701 0.000000366 35 1 -0.000001900 -0.000001316 0.000000305 36 1 -0.000000463 0.000000100 -0.000000245 37 1 0.000001573 0.000000168 0.000000461 38 1 0.000001820 0.000000272 0.000000469 39 1 0.000002074 0.000000338 0.000000517 40 1 0.000000538 0.000000183 0.000000056 41 1 0.000000282 0.000000131 0.000000004 42 1 -0.000000743 0.000000530 -0.000000686 43 1 -0.000000122 0.000000686 -0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 RMS 0.000000723 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 0.000000006 Search for a local minimum. Step number 167 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 Trust test= 0.00D+00 RLast= 7.86D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-3.64710207D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95860 -0.00000 0.00000 0.00000 0.00000 2.95860 R22 2.78872 0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 -0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 -0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 -0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 -0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 -0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 -0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 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2.09331 A64 2.09611 0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 -0.00000 0.00000 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0.00948 D27 -3.08130 -0.00000 0.00000 -0.00000 -0.00000 -3.08130 D28 -0.00991 0.00000 0.00000 0.00000 0.00000 -0.00991 D29 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D30 1.14578 0.00000 0.00000 0.00000 0.00000 1.14578 D31 -0.96697 0.00000 0.00000 0.00000 0.00000 -0.96697 D32 -3.01076 0.00000 0.00000 0.00000 0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 0.00000 0.00000 -3.04746 D34 1.12297 0.00000 0.00000 0.00000 0.00000 1.12297 D35 -0.92082 0.00000 0.00000 0.00000 0.00000 -0.92082 D36 -0.95883 -0.00000 0.00000 0.00000 0.00000 -0.95883 D37 -3.07158 0.00000 0.00000 0.00000 0.00000 -3.07158 D38 1.16781 0.00000 0.00000 0.00000 0.00000 1.16781 D39 -0.04701 0.00000 0.00000 0.00000 0.00000 -0.04701 D40 -3.12787 -0.00000 0.00000 0.00000 0.00000 -3.12787 D41 1.99656 0.00000 0.00000 0.00000 0.00000 1.99656 D42 -1.08430 0.00000 0.00000 0.00000 0.00000 -1.08430 D43 -2.17980 0.00000 0.00000 0.00000 0.00000 -2.17980 D44 1.02253 -0.00000 0.00000 0.00000 0.00000 1.02253 D45 0.09483 -0.00000 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0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09826 D65 0.09524 -0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 -0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 0.00000 -0.00000 -0.00000 0.00586 D76 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12783 -0.00000 0.00000 -0.00000 -0.00000 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 -3.08217 -0.00000 0.00000 -0.00001 -0.00001 -3.08219 D80 0.05960 -0.00000 0.00000 -0.00001 -0.00001 0.05958 D81 0.07059 -0.00000 0.00000 -0.00001 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D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.264655D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196440 5.350187 7.723159 2 9 0 -0.349433 7.412046 1.489265 3 9 0 2.971407 10.154755 4.811136 4 8 0 2.745308 5.923762 5.047993 5 1 0 1.798619 5.737170 4.995727 6 7 0 5.143333 6.097605 1.608031 7 7 0 4.904027 8.155714 2.515014 8 7 0 4.750548 7.200102 3.456648 9 7 0 1.891738 7.720058 8.748353 10 7 0 -0.117100 9.163168 15.934888 11 6 0 5.137809 7.444167 1.428359 12 6 0 4.891387 5.983090 2.897811 13 6 0 4.430255 7.545449 4.817263 14 6 0 2.935061 7.315246 5.140264 15 6 0 2.024677 8.095440 4.133444 16 6 0 1.202129 7.392422 3.247961 17 6 0 0.435219 8.101054 2.335393 18 6 0 0.406704 9.497957 2.326265 19 6 0 1.253129 10.175422 3.178920 20 6 0 2.059726 9.487343 4.041067 21 6 0 2.584426 7.837525 6.475201 22 6 0 2.216601 7.116235 7.597410 23 6 0 1.753631 5.498228 9.345097 24 6 0 1.639253 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062250 6.429264 12.132881 27 6 0 0.706637 6.900058 13.386421 28 6 0 0.548779 8.276650 13.592382 29 6 0 0.751073 9.173224 12.534587 30 6 0 1.105979 8.692031 11.285526 31 6 0 0.181531 8.766091 14.884558 32 1 0 5.317192 7.915500 0.471508 33 1 0 4.802882 5.067297 3.464005 34 1 0 1.185816 6.309776 3.205632 35 1 0 -0.324350 9.998865 1.692546 36 1 0 2.602152 8.914918 6.603878 37 1 0 1.589011 4.616060 9.948804 38 1 0 1.185108 5.360344 11.995479 39 1 0 0.551926 6.208745 14.207481 40 1 0 0.628566 10.238486 12.697436 41 1 0 1.264168 9.377132 10.460259 42 1 0 4.686270 8.593305 4.959630 43 1 0 5.020466 6.926667 5.497964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042313 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790476 4.945397 4.243645 0.000000 5 H 2.783326 4.440114 4.574337 0.966317 0.000000 6 N 6.829173 5.649101 5.606925 4.196914 4.774255 7 N 6.505904 5.404077 3.606018 4.007201 4.652618 8 N 5.305541 5.470404 3.705395 2.860492 3.636320 9 N 2.600030 7.603426 4.753431 4.200944 4.245317 10 N 9.344719 14.553228 11.587060 11.713736 11.622077 11 C 7.256784 5.487674 4.846005 4.597547 5.175920 12 C 5.563029 5.611783 4.974930 3.038496 3.745256 13 C 4.272392 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522385 3.618717 2.365658 2.464121 2.521125 16 C 5.018642 2.345366 3.633778 2.788992 2.479988 17 C 6.300571 1.344003 4.096247 4.175561 3.811061 18 C 7.038012 2.371358 3.630932 5.064755 4.817361 19 C 6.694986 3.613777 2.370029 4.878180 4.826637 20 C 5.540086 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800700 2.878961 2.392759 2.686601 22 C 1.770634 6.631853 4.191141 2.863748 2.974102 23 C 1.687803 8.354620 6.612338 4.430531 4.356160 24 C 2.559170 8.494016 6.076748 4.895023 4.861296 25 C 3.990339 9.714182 7.079217 6.353916 6.296956 26 C 4.679363 10.781710 8.433985 7.299579 7.208342 27 C 6.057570 11.954905 9.447632 8.639371 8.540988 28 C 6.762156 12.167160 9.300897 9.130576 9.050610 29 C 6.313045 11.238862 8.095985 8.401493 8.350942 30 C 5.004747 9.986157 6.894716 7.018372 6.983733 31 C 8.186201 13.474021 10.544459 10.555084 10.467966 32 H 8.300986 5.779267 5.417504 5.614786 6.131398 33 H 5.001396 5.995314 5.572369 2.734257 3.438095 34 H 4.727602 2.553019 4.533193 2.444446 1.976827 35 H 8.020778 2.594916 4.540035 6.106414 5.794829 36 H 3.758284 6.093419 2.210762 3.374653 3.651013 37 H 2.421034 9.118053 7.680090 5.202408 5.082695 38 H 4.390400 10.814104 8.819978 7.142775 7.036684 39 H 6.744478 12.806773 10.474549 9.422758 9.307687 40 H 7.148226 11.600360 8.227372 9.033904 8.997066 41 H 4.957533 9.324377 5.952474 6.588791 6.587569 42 H 4.934994 6.228733 2.323990 3.301758 4.061692 43 H 3.925800 6.718711 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011830 6.936728 6.036994 0.000000 10 N 15.566909 14.363833 13.537137 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524445 12 C 1.319137 2.206125 1.346571 6.800279 14.323520 13 C 3.592200 2.428422 1.439835 4.682737 12.120109 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482753 3.303575 2.947890 4.632059 12.041649 16 C 4.460831 3.850179 3.559749 5.553127 12.877655 17 C 5.168094 4.472750 4.548735 6.587311 13.652084 18 C 5.874854 4.697144 5.042508 6.827113 13.622814 19 C 5.850638 4.224814 4.600174 6.120067 12.869223 20 C 5.188316 3.491723 3.579601 5.030910 12.095727 21 C 5.767553 4.600530 3.769623 2.379251 9.926795 22 C 6.743592 5.842391 4.855289 1.339705 8.896608 23 C 8.468265 7.977296 6.822882 2.304714 7.768962 24 C 8.874415 8.025367 7.009406 1.339942 6.856458 25 C 10.296606 9.332821 8.372382 2.436479 5.385724 26 C 11.293259 10.499678 9.459109 3.716077 4.829116 27 C 12.611847 11.721018 10.725840 4.856804 3.506407 28 C 13.018557 11.903399 11.024832 5.057465 2.591648 29 C 12.171319 10.893769 10.114247 4.212882 3.509397 30 C 10.802092 9.572601 8.763565 2.828320 4.830575 31 C 14.422429 13.254439 12.406666 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590618 14.018035 34 H 4.273089 4.208270 3.682799 5.762724 13.110049 35 H 6.717330 5.604425 6.058029 7.738762 14.268344 36 H 6.273224 4.753297 4.178667 2.555611 9.722330 37 H 9.186766 8.875794 7.669464 3.341785 7.708451 38 H 11.140475 10.560477 9.434443 4.075709 5.628158 39 H 13.410426 12.627164 11.584111 5.820760 3.487140 40 H 12.669054 11.238293 10.564785 4.851117 3.491907 41 H 10.206133 8.824248 8.120645 2.463810 5.650243 42 H 4.203646 2.493001 2.050390 4.788151 11.993890 43 H 3.979198 3.228329 2.077160 4.580768 11.845923 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769196 2.560645 1.565626 0.000000 16 C 4.336267 3.964776 3.592621 2.567064 1.398178 17 C 4.834104 4.965835 4.735894 3.838490 2.399875 18 C 5.235232 5.726547 5.119211 4.367540 2.801926 19 C 5.061122 5.558020 4.437912 3.854396 2.415104 20 C 4.524976 4.648132 3.161146 2.586977 1.395405 21 C 5.669666 4.643137 2.498230 1.475729 2.421500 22 C 6.833607 5.524919 3.579624 2.567754 3.604822 23 C 8.826895 7.186661 5.644175 4.730534 5.829262 24 C 9.026532 7.612849 5.691734 4.790217 5.745887 25 C 10.389373 9.037842 7.010301 6.158537 7.019353 26 C 11.499000 10.007391 8.130658 7.293084 8.227599 27 C 12.764270 11.329780 9.365487 8.552039 9.422513 28 C 13.027497 11.768285 9.623058 8.834984 9.575104 29 C 12.065712 10.962966 8.703053 7.930820 8.565214 30 C 10.722713 9.592781 7.362330 6.557845 7.235482 31 C 14.400745 13.176113 10.995092 10.229279 10.928559 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369255 4.163679 34 H 4.479262 3.732658 3.827614 2.795287 2.180165 35 H 6.035848 6.692012 6.195916 5.450901 3.885735 36 H 5.947996 5.250823 2.899897 2.193614 2.666095 37 H 9.653504 7.905122 6.556424 5.676224 6.790750 38 H 11.473020 9.843368 8.175112 7.340160 8.366434 39 H 13.633142 12.115713 10.247166 9.440239 10.354460 40 H 12.455264 11.502726 9.154367 8.424732 8.937770 41 H 10.015821 9.048031 6.724774 5.945217 6.499976 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538917 4.671889 4.971234 4.254830 2.987008 22 C 4.474722 5.641987 6.060800 5.459850 4.277189 23 C 6.408368 7.592685 8.189996 7.755539 6.643754 24 C 6.517568 7.594733 7.959697 7.358785 6.286147 25 C 7.820593 8.806847 9.050466 8.391019 7.397356 26 C 8.938066 9.958856 10.296423 9.707911 8.707712 27 C 10.162495 11.119411 11.365126 10.734046 9.790839 28 C 10.402681 11.258932 11.333012 10.608564 9.745581 29 C 9.466580 10.260258 10.219290 9.422578 8.599484 30 C 8.142523 8.994669 9.022575 8.242522 7.350125 31 C 11.761759 12.569335 12.581615 11.838771 11.028559 32 H 4.991598 5.228973 5.482444 5.380886 5.081686 33 H 4.291655 5.436352 6.344413 6.226954 5.233996 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843336 3.890896 2.681398 37 H 7.263549 8.452245 9.128738 8.766450 7.671527 38 H 8.980462 10.069315 10.546063 10.045960 9.003874 39 H 11.042415 12.022518 12.328962 11.741183 10.787893 40 H 9.885425 10.581963 10.399942 9.539193 8.805973 41 H 7.480653 8.266135 8.179957 7.324977 6.469241 42 H 4.063394 5.019996 5.105653 4.178573 2.922635 43 H 4.456359 5.692586 6.161007 5.488643 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730216 3.019367 2.507698 1.400912 27 C 7.222874 5.986599 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421082 30 C 5.104431 4.161588 3.792770 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596849 7.812233 9.863202 10.017687 11.360722 33 H 4.654354 5.288860 6.638590 7.237683 8.683232 34 H 3.870427 4.582642 6.218847 6.559055 7.926909 35 H 6.000513 7.045099 9.117855 8.853720 9.880136 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210313 4.846663 2.714177 2.746279 2.166531 39 H 8.159176 6.876607 5.058826 4.653252 3.404733 40 H 6.950267 6.187130 5.913882 4.624603 3.405423 41 H 4.471483 3.770237 4.065595 2.666618 2.148207 42 H 2.699242 3.903702 6.116551 5.923464 7.116789 43 H 2.778299 3.507887 5.245291 5.415553 6.729252 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502042 13.750758 13.965155 12.959522 11.631007 33 H 9.539218 10.890022 11.444709 10.749477 9.379872 34 H 8.928903 10.209139 10.590514 9.768201 8.424144 35 H 11.120490 12.141345 12.055475 10.926485 9.786671 36 H 6.254570 7.324993 7.311834 6.218241 4.919964 37 H 2.887105 4.220479 5.268554 5.306238 4.316676 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322988 9.471820 9.578284 8.555820 7.269470 43 H 7.741899 8.990973 9.345483 8.531635 7.206636 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863397 4.163150 0.000000 34 H 11.976618 5.207884 3.833233 0.000000 35 H 13.259142 6.136639 7.331230 4.263732 0.000000 36 H 8.628511 6.780579 5.431961 4.510083 5.818981 37 H 6.600411 10.705362 7.251565 6.964309 10.039987 38 H 4.577451 12.506193 9.271473 8.840975 11.399332 39 H 2.671262 14.638912 11.610160 11.020559 13.105590 40 H 2.674189 13.298602 11.376395 10.287840 11.048669 41 H 4.595639 10.878351 8.946773 7.876829 8.932118 42 H 10.900767 4.582655 3.831870 4.532570 6.144570 43 H 10.719464 5.131384 2.764343 4.509976 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611533 2.214944 0.000000 39 H 8.327159 4.663532 2.452277 0.000000 40 H 6.540514 6.331596 4.959713 4.304058 0.000000 41 H 4.107982 4.799471 4.300900 4.958593 2.480097 42 H 2.674048 7.092485 8.497844 10.406809 8.890738 43 H 3.320306 6.076492 7.705909 9.815241 9.060316 41 42 43 41 H 0.000000 42 H 6.525495 0.000000 43 H 6.688717 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169518 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940013241 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2140 1846. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2841 1374. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000900 0.000000069 0.000000078 2 9 -0.000001156 -0.000001301 0.000000645 3 9 -0.000001241 -0.000000028 -0.000000501 4 8 0.000000123 -0.000000018 0.000000048 5 1 0.000000059 -0.000000327 0.000000300 6 7 -0.000000761 0.000000307 -0.000000535 7 7 -0.000001179 0.000000295 -0.000000687 8 7 -0.000000667 0.000000418 -0.000000548 9 7 0.000000376 0.000000345 0.000000051 10 7 0.000001588 0.000000337 0.000000370 11 6 -0.000001208 0.000000276 -0.000000661 12 6 -0.000000443 0.000000366 -0.000000439 13 6 -0.000000487 0.000000426 -0.000000545 14 6 -0.000000238 0.000000013 -0.000000307 15 6 -0.000000885 -0.000000200 -0.000000104 16 6 -0.000000812 -0.000000712 0.000000227 17 6 -0.000001126 -0.000000863 0.000000348 18 6 -0.000001399 -0.000000638 0.000000407 19 6 -0.000001682 -0.000001689 -0.000000144 20 6 -0.000001406 0.000000046 -0.000000334 21 6 -0.000000113 0.000000137 -0.000000276 22 6 0.000000259 -0.000000030 0.000000099 23 6 0.000001132 0.000000108 0.000000462 24 6 0.000000847 0.000000030 0.000000321 25 6 0.000001025 0.000000227 0.000000244 26 6 0.000001523 0.000000233 0.000000438 27 6 0.000001679 0.000000326 0.000000426 28 6 0.000001315 0.000000275 0.000000320 29 6 0.000000803 0.000000190 0.000000183 30 6 0.000000666 0.000000212 0.000000124 31 6 0.000001487 0.000000277 0.000000258 32 1 -0.000001567 0.000000211 -0.000000748 33 1 -0.000000041 0.000000384 -0.000000314 34 1 -0.000000461 -0.000000705 0.000000368 35 1 -0.000001865 -0.000001387 0.000000351 36 1 -0.000000466 0.000000184 -0.000000224 37 1 0.000001555 0.000000093 0.000000513 38 1 0.000001838 0.000000240 0.000000457 39 1 0.000002085 0.000000327 0.000000522 40 1 0.000000528 0.000000194 0.000000048 41 1 0.000000277 0.000000141 -0.000000024 42 1 -0.000000745 0.000000542 -0.000000673 43 1 -0.000000116 0.000000668 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002085 RMS 0.000000733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000625 RMS 0.000000077 Search for a local minimum. Step number 168 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 Trust test= 0.00D+00 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-3.90383235D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18949 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 -0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 0.00000 0.00000 0.00000 0.00000 2.53168 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95860 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 -0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 -0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 -0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 -0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94745 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A51 2.23577 0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 0.00000 0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 -0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A59 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A60 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D5 -2.86982 -0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.10828 D64 0.09826 -0.00000 0.00000 0.00000 0.00000 0.09827 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 -0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 -0.00000 0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 0.00000 0.00000 0.00000 0.00000 0.08472 D72 -3.11445 0.00000 0.00000 -0.00000 -0.00000 -3.11445 D73 -3.06971 0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01430 0.00000 0.00000 -0.00000 -0.00000 0.01429 D75 0.00586 -0.00000 0.00000 0.00000 0.00000 0.00586 D76 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 0.00000 0.00000 0.00000 0.00000 -3.12783 D78 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D79 -3.08219 0.00000 0.00000 0.00004 0.00004 -3.08215 D80 0.05958 0.00000 0.00000 0.00004 0.00004 0.05962 D81 0.07058 0.00000 0.00000 0.00004 0.00004 0.07062 D82 -3.07084 0.00000 0.00000 0.00004 0.00004 -3.07080 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00802 0.00000 0.00000 0.00000 0.00000 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00257 D86 -3.13375 0.00000 0.00000 0.00000 0.00000 -3.13375 D87 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14042 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000001 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=-5.779759D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196430 5.350186 7.723157 2 9 0 -0.349431 7.412066 1.489261 3 9 0 2.971420 10.154754 4.811137 4 8 0 2.745299 5.923762 5.047989 5 1 0 1.798608 5.737175 4.995727 6 7 0 5.143331 6.097595 1.608032 7 7 0 4.904029 8.155704 2.515015 8 7 0 4.750548 7.200093 3.456649 9 7 0 1.891737 7.720058 8.748353 10 7 0 -0.117099 9.163167 15.934889 11 6 0 5.137810 7.444157 1.428361 12 6 0 4.891383 5.983080 2.897812 13 6 0 4.430255 7.545440 4.817264 14 6 0 2.935059 7.315245 5.140263 15 6 0 2.024680 8.095445 4.133444 16 6 0 1.202129 7.392432 3.247959 17 6 0 0.435224 8.101069 2.335390 18 6 0 0.406715 9.497972 2.326265 19 6 0 1.253143 10.175429 3.178921 20 6 0 2.059736 9.487348 4.041068 21 6 0 2.584425 7.837524 6.475200 22 6 0 2.216597 7.116234 7.597409 23 6 0 1.753622 5.498227 9.345096 24 6 0 1.639250 6.840776 9.727413 25 6 0 1.264651 7.316665 11.067937 26 6 0 1.062289 6.429266 12.132891 27 6 0 0.706677 6.900060 13.386432 28 6 0 0.548779 8.276649 13.592383 29 6 0 0.751033 9.173221 12.534578 30 6 0 1.105939 8.692028 11.285517 31 6 0 0.181532 8.766089 14.884559 32 1 0 5.317195 7.915489 0.471509 33 1 0 4.802875 5.067287 3.464006 34 1 0 1.185811 6.309786 3.205628 35 1 0 -0.324336 9.998885 1.692546 36 1 0 2.602155 8.914917 6.603879 37 1 0 1.588996 4.616060 9.948802 38 1 0 1.185183 5.360349 11.995497 39 1 0 0.551999 6.208750 14.207500 40 1 0 0.628494 10.238480 12.697419 41 1 0 1.264097 9.377127 10.460241 42 1 0 4.686275 8.593295 4.959632 43 1 0 5.020461 6.926654 5.497965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042316 0.000000 3 F 5.671362 5.439233 0.000000 4 O 2.790478 4.945397 4.243646 0.000000 5 H 2.783325 4.440116 4.574338 0.966317 0.000000 6 N 6.829172 5.649104 5.606926 4.196913 4.774258 7 N 6.505903 5.404074 3.606017 4.007199 4.652618 8 N 5.305541 5.470405 3.705395 2.860491 3.636321 9 N 2.600030 7.603428 4.753434 4.200945 4.245315 10 N 9.344719 14.553230 11.587064 11.713737 11.622075 11 C 7.256783 5.487673 4.846005 4.597546 5.175921 12 C 5.563029 5.611787 4.974931 3.038497 3.745260 13 C 4.272392 5.825701 2.989441 2.349926 3.198005 14 C 3.328419 4.911931 2.858751 1.407391 1.950055 15 C 4.522387 3.618717 2.365658 2.464121 2.521126 16 C 5.018645 2.345366 3.633778 2.788992 2.479991 17 C 6.300574 1.344003 4.096247 4.175561 3.811063 18 C 7.038015 2.371358 3.630932 5.064755 4.817363 19 C 6.694986 3.613775 2.370028 4.878178 4.826636 20 C 5.540088 4.077083 1.367335 3.766037 3.878577 21 C 2.809766 5.800699 2.878963 2.392759 2.686599 22 C 1.770634 6.631855 4.191143 2.863749 2.974100 23 C 1.687803 8.354624 6.612341 4.430533 4.356160 24 C 2.559170 8.494020 6.076751 4.895024 4.861295 25 C 3.990339 9.714186 7.079220 6.353918 6.296955 26 C 4.679363 10.781730 8.433986 7.299581 7.208347 27 C 6.057570 11.954923 9.447634 8.639373 8.540992 28 C 6.762156 12.167163 9.300901 9.130577 9.050608 29 C 6.313045 11.238848 8.095991 8.401493 8.350934 30 C 5.004746 9.986142 6.894721 7.018372 6.983724 31 C 8.186201 13.474023 10.544463 10.555085 10.467963 32 H 8.300985 5.779265 5.417503 5.614784 6.131398 33 H 5.001396 5.995320 5.572371 2.734260 3.438101 34 H 4.727605 2.553019 4.533193 2.444445 1.976830 35 H 8.020781 2.594916 4.540034 6.106414 5.794831 36 H 3.758284 6.093418 2.210764 3.374654 3.651011 37 H 2.421035 9.118058 7.680093 5.202411 5.082695 38 H 4.390400 10.814138 8.819977 7.142777 7.036695 39 H 6.744479 12.806801 10.474550 9.422761 9.307695 40 H 7.148225 11.600335 8.227379 9.033904 8.997054 41 H 4.957532 9.324346 5.952482 6.588790 6.587554 42 H 4.934993 6.228733 2.323990 3.301757 4.061692 43 H 3.925797 6.718711 3.884705 2.526784 3.470942 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936728 6.036994 0.000000 10 N 15.566909 14.363834 13.537138 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800280 14.323520 13 C 3.592200 2.428422 1.439835 4.682737 12.120109 14 C 4.340022 3.387498 2.478672 3.777659 11.369012 15 C 4.482755 3.303573 2.947891 4.632060 12.041651 16 C 4.460833 3.850177 3.559750 5.553129 12.877657 17 C 5.168097 4.472748 4.548736 6.587313 13.652087 18 C 5.874858 4.697143 5.042510 6.827114 13.622816 19 C 5.850640 4.224812 4.600174 6.120068 12.869225 20 C 5.188318 3.491722 3.579602 5.030912 12.095729 21 C 5.767554 4.600529 3.769623 2.379252 9.926795 22 C 6.743592 5.842390 4.855289 1.339705 8.896608 23 C 8.468265 7.977296 6.822881 2.304714 7.768961 24 C 8.874415 8.025366 7.009405 1.339942 6.856458 25 C 10.296606 9.332821 8.372381 2.436480 5.385723 26 C 11.293253 10.499671 9.459101 3.716076 4.829116 27 C 12.611841 11.721012 10.725833 4.856803 3.506407 28 C 13.018558 11.903399 11.024832 5.057465 2.591648 29 C 12.171325 10.893776 10.114254 4.212883 3.509397 30 C 10.802098 9.572609 8.763573 2.828322 4.830575 31 C 14.422429 13.254440 12.406666 6.455386 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437894 33 H 2.149903 3.232512 2.133461 6.590618 14.018035 34 H 4.273090 4.208267 3.682799 5.762725 13.110051 35 H 6.717335 5.604425 6.058031 7.738763 14.268346 36 H 6.273225 4.753297 4.178668 2.555612 9.722331 37 H 9.186766 8.875794 7.669464 3.341786 7.708449 38 H 11.140462 10.560463 9.434427 4.075707 5.628159 39 H 13.410417 12.627154 11.584100 5.820759 3.487140 40 H 12.669064 11.238306 10.564798 4.851119 3.491907 41 H 10.206145 8.824262 8.120660 2.463812 5.650243 42 H 4.203646 2.493002 2.050390 4.788151 11.993890 43 H 3.979198 3.228330 2.077160 4.580767 11.845923 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318211 3.260438 1.546910 0.000000 15 C 4.175312 3.769199 2.560646 1.565627 0.000000 16 C 4.336266 3.964779 3.592621 2.567064 1.398178 17 C 4.834104 4.965839 4.735894 3.838490 2.399875 18 C 5.235232 5.726551 5.119212 4.367540 2.801926 19 C 5.061122 5.558022 4.437911 3.854394 2.415102 20 C 4.524977 4.648135 3.161146 2.586977 1.395405 21 C 5.669665 4.643138 2.498230 1.475729 2.421500 22 C 6.833607 5.524920 3.579624 2.567755 3.604823 23 C 8.826894 7.186661 5.644174 4.730536 5.829265 24 C 9.026531 7.612849 5.691733 4.790218 5.745889 25 C 10.389372 9.037842 7.010300 6.158538 7.019355 26 C 11.498993 10.007384 8.130648 7.293084 8.227606 27 C 12.764265 11.329774 9.365479 8.552039 9.422519 28 C 13.027498 11.768285 9.623058 8.834985 9.575106 29 C 12.065718 10.962972 8.703062 7.930822 8.565211 30 C 10.722719 9.592788 7.362339 6.557847 7.235478 31 C 14.400746 13.176113 10.995093 10.229280 10.928560 32 H 1.081618 3.130889 4.450751 5.275616 4.927759 33 H 3.147307 1.080318 2.848051 3.369257 4.163684 34 H 4.479261 3.732661 3.827613 2.795286 2.180165 35 H 6.035849 6.692016 6.195917 5.450901 3.885735 36 H 5.947997 5.250825 2.899898 2.193615 2.666095 37 H 9.653504 7.905123 6.556424 5.676225 6.790753 38 H 11.473007 9.843353 8.175093 7.340159 8.366445 39 H 13.633133 12.115702 10.247153 9.440239 10.354469 40 H 12.455274 11.502737 9.154381 8.424735 8.937763 41 H 10.015833 9.048044 6.724792 5.945220 6.499966 42 H 3.740894 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769078 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784321 2.384011 1.379279 0.000000 20 C 2.398580 2.733157 2.381836 1.366509 0.000000 21 C 3.538917 4.671889 4.971234 4.254829 2.987008 22 C 4.474724 5.641989 6.060802 5.459850 4.277190 23 C 6.408372 7.592689 8.190000 7.755541 6.643756 24 C 6.517570 7.594736 7.959700 7.358787 6.286149 25 C 7.820595 8.806851 9.050469 8.391022 7.397358 26 C 8.938079 9.958873 10.296439 9.707922 8.707718 27 C 10.162507 11.119426 11.365141 10.734056 9.790845 28 C 10.402683 11.258934 11.333015 10.608567 9.745583 29 C 9.466572 10.260247 10.219279 9.422572 8.599482 30 C 8.142514 8.994657 9.022564 8.242515 7.350122 31 C 11.761760 12.569337 12.581618 11.838773 11.028561 32 H 4.991596 5.228971 5.482444 5.380885 5.081686 33 H 4.291661 5.436358 6.344419 6.226957 5.234000 34 H 1.083596 2.128236 3.397764 3.866322 3.399795 35 H 3.397499 2.142869 1.089472 2.174607 3.385414 36 H 3.942110 4.855712 4.843335 3.890895 2.681398 37 H 7.263553 8.452249 9.128741 8.766451 7.671529 38 H 8.980483 10.069342 10.546089 10.045976 9.003883 39 H 11.042433 12.022542 12.328984 11.741197 10.787902 40 H 9.885411 10.581943 10.399922 9.539181 8.805968 41 H 7.480633 8.266109 8.179932 7.324960 6.469233 42 H 4.063394 5.019997 5.105654 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488643 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794581 2.426252 0.000000 24 C 3.530404 2.223988 1.400601 0.000000 25 C 4.806905 3.604294 2.552253 1.470986 0.000000 26 C 6.025741 4.730216 3.019367 2.507698 1.400912 27 C 7.222874 5.986599 4.403820 3.776457 2.420808 28 C 7.415590 6.329920 5.216390 4.264839 2.794077 29 C 6.470044 5.545692 4.968255 3.756249 2.421081 30 C 5.104434 4.161589 3.792768 2.477750 1.401482 31 C 8.795081 7.743775 6.620880 5.694553 4.223811 32 H 6.596849 7.812232 9.863201 10.017687 11.360721 33 H 4.654356 5.288861 6.638590 7.237683 8.683232 34 H 3.870427 4.582643 6.218850 6.559057 7.926911 35 H 6.000512 7.045099 9.117858 8.853723 9.880138 36 H 1.085194 2.090698 4.461843 3.871138 4.926575 37 H 4.840931 3.489097 1.081565 2.236269 2.941247 38 H 6.210310 4.846661 2.714178 2.746279 2.166531 39 H 8.159174 6.876606 5.058826 4.653252 3.404733 40 H 6.950271 6.187131 5.913881 4.624604 3.405423 41 H 4.471487 3.770239 4.065593 2.666619 2.148207 42 H 2.699242 3.903702 6.116550 5.923463 7.116789 43 H 2.778299 3.507886 5.245288 5.415551 6.729250 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452039 3.716600 32 H 12.502036 13.750753 13.965155 12.959527 11.631013 33 H 9.539211 10.890016 11.444709 10.749484 9.379879 34 H 8.928917 10.209151 10.590516 9.768193 8.424135 35 H 11.120508 12.141362 12.055477 10.926472 9.786656 36 H 6.254568 7.324992 7.311835 6.218244 4.919967 37 H 2.887106 4.220479 5.268553 5.306235 4.316673 38 H 1.084695 2.129408 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874469 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395345 3.874167 3.396033 2.146552 1.084183 42 H 8.322976 9.471810 9.578284 8.555831 7.269482 43 H 7.741883 8.990959 9.345482 8.531647 7.206649 31 32 33 34 35 31 C 0.000000 32 H 15.324313 0.000000 33 H 12.863397 4.163150 0.000000 34 H 11.976620 5.207881 3.833239 0.000000 35 H 13.259143 6.136639 7.331236 4.263732 0.000000 36 H 8.628512 6.780579 5.431963 4.510082 5.818980 37 H 6.600409 10.705362 7.251566 6.964313 10.039990 38 H 4.577451 12.506181 9.271458 8.840997 11.399362 39 H 2.671262 14.638904 11.610149 11.020577 13.105616 40 H 2.674189 13.298612 11.376406 10.287824 11.048643 41 H 4.595639 10.878362 8.946786 7.876809 8.932087 42 H 10.900767 4.582656 3.831870 4.532570 6.144571 43 H 10.719463 5.131385 2.764341 4.509975 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540322 0.000000 38 H 6.611529 2.214948 0.000000 39 H 8.327157 4.663533 2.452277 0.000000 40 H 6.540519 6.331593 4.959714 4.304059 0.000000 41 H 4.107989 4.799467 4.300900 4.958593 2.480098 42 H 2.674049 7.092485 8.497822 10.406794 8.890757 43 H 3.320306 6.076491 7.705880 9.815220 9.060337 41 42 43 41 H 0.000000 42 H 6.525519 0.000000 43 H 6.688742 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169517 0.0584899 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4938124184 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000032 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2299 2122. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3337 2669. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000794 0.000000141 0.000000371 2 9 -0.000001237 -0.000001417 0.000000521 3 9 -0.000001163 0.000000075 -0.000000364 4 8 -0.000000030 -0.000000013 0.000000073 5 1 0.000000197 -0.000000319 0.000000280 6 7 -0.000000788 0.000000267 -0.000000526 7 7 -0.000001158 0.000000352 -0.000000657 8 7 -0.000000687 0.000000358 -0.000000605 9 7 0.000000362 -0.000000086 0.000000094 10 7 0.000001601 0.000000310 0.000000302 11 6 -0.000001200 0.000000255 -0.000000649 12 6 -0.000000426 0.000000366 -0.000000415 13 6 -0.000000436 0.000000456 -0.000000448 14 6 -0.000000437 -0.000000014 -0.000000082 15 6 -0.000000696 -0.000000479 0.000000047 16 6 -0.000000707 -0.000000684 0.000000272 17 6 -0.000001231 -0.000001185 0.000000357 18 6 -0.000001812 -0.000001302 -0.000000018 19 6 -0.000001492 0.000000151 0.000000043 20 6 -0.000001159 -0.000000720 -0.000000156 21 6 -0.000000219 0.000000031 0.000000081 22 6 0.000000351 0.000000177 -0.000000029 23 6 0.000001224 0.000000203 0.000000227 24 6 0.000000878 0.000000307 0.000000054 25 6 0.000001030 0.000000163 0.000000241 26 6 0.000001563 0.000000279 0.000000246 27 6 0.000001690 0.000000108 0.000000367 28 6 0.000001348 0.000000222 0.000000184 29 6 0.000000858 0.000000322 0.000000001 30 6 0.000000700 0.000000090 0.000000076 31 6 0.000001401 0.000000410 0.000000615 32 1 -0.000001568 0.000000225 -0.000000764 33 1 -0.000000037 0.000000427 -0.000000337 34 1 -0.000000478 -0.000000686 0.000000369 35 1 -0.000001966 -0.000001259 0.000000233 36 1 -0.000000462 0.000000015 -0.000000267 37 1 0.000001600 0.000000246 0.000000398 38 1 0.000001779 0.000000324 0.000000491 39 1 0.000002040 0.000000332 0.000000546 40 1 0.000000556 0.000000204 0.000000087 41 1 0.000000297 0.000000112 0.000000063 42 1 -0.000000745 0.000000515 -0.000000703 43 1 -0.000000136 0.000000718 -0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000600 RMS 0.000000081 Search for a local minimum. Step number 169 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 1.09D-11 DEPred=-5.78D-12 R=-1.89D+00 Trust test=-1.89D+00 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-6.04899349D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.24659 0.75341 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 -0.00000 0.00000 -0.00000 3.34601 R2 3.18949 -0.00000 -0.00000 0.00000 -0.00000 3.18949 R3 2.53980 0.00000 0.00000 -0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 -0.00000 0.00000 2.58389 R5 1.82607 -0.00000 -0.00000 0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 -0.00000 0.00000 -0.00000 2.65958 R7 2.56721 0.00000 0.00000 -0.00000 0.00000 2.56721 R8 2.49281 -0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 -0.00000 0.00000 2.49399 R11 2.54465 -0.00000 -0.00000 0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 0.00000 2.72089 R13 2.53168 -0.00000 -0.00000 0.00000 -0.00000 2.53167 R14 2.53212 -0.00000 -0.00000 0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 -0.00000 0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 -0.00000 0.00000 2.04396 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 -0.00000 0.00000 2.92324 R19 2.05608 -0.00000 -0.00000 0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 -0.00000 0.00000 -0.00000 2.95861 R22 2.78872 -0.00000 -0.00000 0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 -0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 0.00000 0.00000 -0.00000 0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 0.00000 2.04770 R27 2.64037 0.00000 0.00000 -0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 -0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 -0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 -0.00000 0.00000 2.58233 R31 2.61501 -0.00000 -0.00000 0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 -0.00000 0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 0.00000 2.64675 R34 2.04386 -0.00000 -0.00000 0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 -0.00000 0.00000 0.00000 2.77976 R36 2.64734 -0.00000 -0.00000 0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 -0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 -0.00000 0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 -0.00000 0.00000 -0.00000 2.04978 R40 2.64720 0.00000 -0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 -0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 -0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 0.00000 -0.00000 0.00000 -0.00000 2.61688 R45 2.04956 0.00000 -0.00000 0.00000 -0.00000 2.04956 R46 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 A1 1.55455 -0.00000 -0.00000 0.00000 -0.00000 1.55455 A2 1.90344 0.00000 0.00000 -0.00000 0.00000 1.90344 A3 1.78706 -0.00000 -0.00000 0.00000 -0.00000 1.78706 A4 1.78519 -0.00000 -0.00000 0.00000 -0.00000 1.78519 A5 1.91591 0.00000 0.00000 -0.00000 0.00000 1.91591 A6 2.11123 -0.00000 -0.00000 0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 -0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 0.00000 0.00000 -0.00000 0.00000 2.01112 A10 2.15108 0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 -0.00000 -0.00000 0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 0.00000 2.21639 A14 2.14132 -0.00000 -0.00000 0.00000 -0.00000 2.14132 A15 1.95696 0.00000 -0.00000 0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 -0.00000 0.00000 -0.00000 1.87790 A17 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 -0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 -0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 -0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.457222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196438 5.350186 7.723159 2 9 0 -0.349433 7.412051 1.489265 3 9 0 2.971411 10.154755 4.811136 4 8 0 2.745306 5.923762 5.047991 5 1 0 1.798616 5.737172 4.995728 6 7 0 5.143333 6.097603 1.608031 7 7 0 4.904027 8.155712 2.515014 8 7 0 4.750548 7.200100 3.456648 9 7 0 1.891738 7.720058 8.748353 10 7 0 -0.117101 9.163169 15.934887 11 6 0 5.137809 7.444165 1.428359 12 6 0 4.891387 5.983088 2.897810 13 6 0 4.430256 7.545446 4.817263 14 6 0 2.935061 7.315246 5.140263 15 6 0 2.024678 8.095442 4.133444 16 6 0 1.202129 7.392425 3.247961 17 6 0 0.435220 8.101058 2.335393 18 6 0 0.406706 9.497961 2.326266 19 6 0 1.253132 10.175423 3.178921 20 6 0 2.059729 9.487345 4.041068 21 6 0 2.584426 7.837525 6.475200 22 6 0 2.216601 7.116234 7.597410 23 6 0 1.753629 5.498227 9.345097 24 6 0 1.639253 6.840776 9.727413 25 6 0 1.264652 7.316665 11.067937 26 6 0 1.062259 6.429264 12.132883 27 6 0 0.706646 6.900059 13.386424 28 6 0 0.548778 8.276650 13.592382 29 6 0 0.751063 9.173224 12.534585 30 6 0 1.105969 8.692030 11.285524 31 6 0 0.181531 8.766091 14.884558 32 1 0 5.317192 7.915498 0.471507 33 1 0 4.802881 5.067294 3.464004 34 1 0 1.185815 6.309779 3.205631 35 1 0 -0.324347 9.998871 1.692547 36 1 0 2.602153 8.914917 6.603879 37 1 0 1.589007 4.616059 9.948803 38 1 0 1.185126 5.360345 11.995484 39 1 0 0.551943 6.208747 14.207486 40 1 0 0.628548 10.238485 12.697432 41 1 0 1.264151 9.377130 10.460254 42 1 0 4.686271 8.593303 4.959630 43 1 0 5.020465 6.926663 5.497964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042314 0.000000 3 F 5.671361 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783325 4.440115 4.574337 0.966317 0.000000 6 N 6.829173 5.649102 5.606925 4.196913 4.774257 7 N 6.505904 5.404076 3.606017 4.007200 4.652618 8 N 5.305542 5.470405 3.705395 2.860491 3.636321 9 N 2.600030 7.603426 4.753433 4.200945 4.245316 10 N 9.344720 14.553227 11.587062 11.713737 11.622075 11 C 7.256784 5.487674 4.846004 4.597547 5.175921 12 C 5.563030 5.611785 4.974930 3.038496 3.745259 13 C 4.272393 5.825701 2.989441 2.349926 3.198005 14 C 3.328419 4.911931 2.858751 1.407391 1.950055 15 C 4.522386 3.618717 2.365658 2.464121 2.521126 16 C 5.018643 2.345366 3.633778 2.788992 2.479990 17 C 6.300572 1.344003 4.096247 4.175561 3.811062 18 C 7.038013 2.371358 3.630932 5.064755 4.817362 19 C 6.694985 3.613776 2.370028 4.878179 4.826636 20 C 5.540087 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800699 2.878962 2.392759 2.686600 22 C 1.770634 6.631853 4.191142 2.863749 2.974101 23 C 1.687803 8.354621 6.612340 4.430532 4.356160 24 C 2.559170 8.494017 6.076750 4.895024 4.861294 25 C 3.990340 9.714182 7.079219 6.353917 6.296955 26 C 4.679364 10.781714 8.433987 7.299580 7.208342 27 C 6.057571 11.954909 9.447634 8.639372 8.540988 28 C 6.762156 12.167159 9.300899 9.130577 9.050608 29 C 6.313045 11.238857 8.095987 8.401493 8.350939 30 C 5.004747 9.986152 6.894718 7.018372 6.983730 31 C 8.186202 13.474020 10.544461 10.555085 10.467964 32 H 8.300986 5.779267 5.417502 5.614785 6.131399 33 H 5.001397 5.995317 5.572369 2.734258 3.438098 34 H 4.727603 2.553019 4.533193 2.444445 1.976829 35 H 8.020779 2.594916 4.540035 6.106414 5.794830 36 H 3.758284 6.093418 2.210764 3.374654 3.651012 37 H 2.421035 9.118054 7.680092 5.202410 5.082694 38 H 4.390401 10.814112 8.819980 7.142776 7.036686 39 H 6.744479 12.806779 10.474551 9.422760 9.307689 40 H 7.148226 11.600353 8.227374 9.033904 8.997061 41 H 4.957533 9.324368 5.952477 6.588791 6.587564 42 H 4.934993 6.228733 2.323990 3.301757 4.061692 43 H 3.925799 6.718711 3.884705 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936729 6.036994 0.000000 10 N 15.566910 14.363833 13.537138 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800280 14.323521 13 C 3.592200 2.428422 1.439835 4.682738 12.120110 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482754 3.303574 2.947891 4.632059 12.041649 16 C 4.460832 3.850178 3.559750 5.553127 12.877655 17 C 5.168095 4.472749 4.548736 6.587312 13.652084 18 C 5.874856 4.697144 5.042509 6.827113 13.622813 19 C 5.850638 4.224812 4.600173 6.120067 12.869222 20 C 5.188317 3.491722 3.579601 5.030911 12.095728 21 C 5.767553 4.600530 3.769623 2.379252 9.926795 22 C 6.743592 5.842391 4.855290 1.339705 8.896608 23 C 8.468266 7.977297 6.822882 2.304714 7.768962 24 C 8.874416 8.025367 7.009406 1.339942 6.856458 25 C 10.296607 9.332821 8.372382 2.436479 5.385724 26 C 11.293258 10.499677 9.459108 3.716077 4.829116 27 C 12.611846 11.721017 10.725839 4.856804 3.506407 28 C 13.018558 11.903399 11.024833 5.057465 2.591648 29 C 12.171321 10.893771 10.114249 4.212882 3.509397 30 C 10.802094 9.572603 8.763567 2.828321 4.830575 31 C 14.422430 13.254439 12.406666 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133461 6.590618 14.018036 34 H 4.273090 4.208269 3.682799 5.762724 13.110049 35 H 6.717332 5.604426 6.058030 7.738761 14.268343 36 H 6.273225 4.753297 4.178667 2.555612 9.722330 37 H 9.186767 8.875794 7.669465 3.341786 7.708451 38 H 11.140473 10.560474 9.434440 4.075709 5.628158 39 H 13.410425 12.627162 11.584109 5.820760 3.487140 40 H 12.669056 11.238296 10.564788 4.851118 3.491907 41 H 10.206136 8.824252 8.120648 2.463810 5.650243 42 H 4.203646 2.493001 2.050390 4.788151 11.993890 43 H 3.979198 3.228329 2.077160 4.580768 11.845924 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175312 3.769197 2.560646 1.565627 0.000000 16 C 4.336267 3.964777 3.592621 2.567064 1.398178 17 C 4.834104 4.965836 4.735894 3.838490 2.399875 18 C 5.235232 5.726548 5.119212 4.367540 2.801926 19 C 5.061121 5.558020 4.437911 3.854395 2.415102 20 C 4.524976 4.648133 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498230 1.475729 2.421500 22 C 6.833607 5.524920 3.579625 2.567754 3.604822 23 C 8.826895 7.186662 5.644175 4.730535 5.829263 24 C 9.026532 7.612850 5.691734 4.790218 5.745888 25 C 10.389373 9.037843 7.010301 6.158538 7.019353 26 C 11.498999 10.007391 8.130656 7.293085 8.227601 27 C 12.764270 11.329780 9.365486 8.552040 9.422515 28 C 13.027498 11.768285 9.623058 8.834985 9.575104 29 C 12.065713 10.962968 8.703055 7.930821 8.565213 30 C 10.722714 9.592783 7.362332 6.557846 7.235481 31 C 14.400745 13.176113 10.995093 10.229279 10.928559 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369256 4.163681 34 H 4.479262 3.732659 3.827614 2.795286 2.180165 35 H 6.035849 6.692014 6.195917 5.450901 3.885735 36 H 5.947997 5.250824 2.899897 2.193615 2.666095 37 H 9.653504 7.905124 6.556425 5.676225 6.790752 38 H 11.473018 9.843365 8.175108 7.340161 8.366437 39 H 13.633140 12.115711 10.247164 9.440240 10.354462 40 H 12.455266 11.502729 9.154370 8.424732 8.937768 41 H 10.015823 9.048034 6.724778 5.945218 6.499973 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769078 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784322 2.384011 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366509 0.000000 21 C 3.538917 4.671889 4.971234 4.254829 2.987008 22 C 4.474723 5.641988 6.060801 5.459850 4.277189 23 C 6.408370 7.592686 8.189998 7.755539 6.643755 24 C 6.517568 7.594734 7.959698 7.358785 6.286148 25 C 7.820593 8.806848 9.050466 8.391020 7.397357 26 C 8.938069 9.958860 10.296426 9.707914 8.707714 27 C 10.162498 11.119414 11.365129 10.734048 9.790841 28 C 10.402681 11.258932 11.333012 10.608564 9.745582 29 C 9.466577 10.260254 10.219286 9.422575 8.599483 30 C 8.142520 8.994665 9.022571 8.242519 7.350124 31 C 11.761759 12.569335 12.581615 11.838771 11.028559 32 H 4.991597 5.228972 5.482444 5.380885 5.081686 33 H 4.291657 5.436354 6.344416 6.226955 5.233998 34 H 1.083596 2.128236 3.397764 3.866322 3.399795 35 H 3.397499 2.142868 1.089472 2.174607 3.385414 36 H 3.942111 4.855712 4.843336 3.890896 2.681398 37 H 7.263550 8.452246 9.128739 8.766450 7.671528 38 H 8.980467 10.069321 10.546070 10.045964 9.003877 39 H 11.042419 12.022524 12.328967 11.741186 10.787896 40 H 9.885421 10.581957 10.399936 9.539189 8.805971 41 H 7.480647 8.266128 8.179950 7.324972 6.469239 42 H 4.063394 5.019997 5.105653 4.178573 2.922635 43 H 4.456360 5.692586 6.161008 5.488643 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426252 0.000000 24 C 3.530404 2.223988 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730216 3.019367 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415590 6.329920 5.216391 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421082 30 C 5.104432 4.161588 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596849 7.812233 9.863202 10.017687 11.360722 33 H 4.654355 5.288860 6.638591 7.237684 8.683233 34 H 3.870427 4.582642 6.218847 6.559055 7.926909 35 H 6.000512 7.045099 9.117856 8.853720 9.880135 36 H 1.085194 2.090698 4.461843 3.871138 4.926575 37 H 4.840931 3.489097 1.081565 2.236269 2.941248 38 H 6.210313 4.846663 2.714177 2.746279 2.166531 39 H 8.159176 6.876607 5.058826 4.653252 3.404733 40 H 6.950268 6.187130 5.913882 4.624604 3.405423 41 H 4.471484 3.770237 4.065594 2.666618 2.148207 42 H 2.699242 3.903702 6.116551 5.923464 7.116790 43 H 2.778299 3.507887 5.245291 5.415553 6.729252 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715933 2.449944 1.429735 2.452040 3.716600 32 H 12.502041 13.750757 13.965155 12.959523 11.631008 33 H 9.539218 10.890022 11.444710 10.749479 9.379874 34 H 8.928906 10.209142 10.590514 9.768198 8.424141 35 H 11.120494 12.141348 12.055474 10.926480 9.786666 36 H 6.254569 7.324993 7.311834 6.218242 4.919964 37 H 2.887106 4.220480 5.268554 5.306238 4.316675 38 H 1.084695 2.129408 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147775 41 H 3.395345 3.874166 3.396033 2.146551 1.084183 42 H 8.322985 9.471818 9.578284 8.555823 7.269473 43 H 7.741896 8.990970 9.345483 8.531639 7.206639 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863398 4.163150 0.000000 34 H 11.976618 5.207883 3.833235 0.000000 35 H 13.259140 6.136639 7.331233 4.263732 0.000000 36 H 8.628512 6.780579 5.431962 4.510083 5.818981 37 H 6.600411 10.705363 7.251566 6.964310 10.039987 38 H 4.577451 12.506191 9.271471 8.840980 11.399339 39 H 2.671262 14.638911 11.610159 11.020563 13.105595 40 H 2.674189 13.298604 11.376398 10.287835 11.048661 41 H 4.595639 10.878354 8.946777 7.876823 8.932109 42 H 10.900767 4.582655 3.831870 4.532570 6.144571 43 H 10.719465 5.131384 2.764342 4.509976 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540322 0.000000 38 H 6.611532 2.214945 0.000000 39 H 8.327159 4.663533 2.452277 0.000000 40 H 6.540515 6.331596 4.959713 4.304059 0.000000 41 H 4.107983 4.799470 4.300900 4.958593 2.480097 42 H 2.674049 7.092486 8.497839 10.406806 8.890743 43 H 3.320306 6.076493 7.705903 9.815237 9.060322 41 42 43 41 H 0.000000 42 H 6.525501 0.000000 43 H 6.688723 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169517 0.0584899 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4939001677 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1895 1852. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2680. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1710 222. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000810 0.000000158 0.000000391 2 9 -0.000001222 -0.000001403 0.000000542 3 9 -0.000001189 0.000000050 -0.000000408 4 8 0.000000015 -0.000000032 0.000000054 5 1 0.000000155 -0.000000319 0.000000278 6 7 -0.000000770 0.000000283 -0.000000518 7 7 -0.000001159 0.000000342 -0.000000676 8 7 -0.000000688 0.000000364 -0.000000559 9 7 0.000000384 -0.000000032 0.000000063 10 7 0.000001597 0.000000321 0.000000331 11 6 -0.000001209 0.000000257 -0.000000669 12 6 -0.000000434 0.000000362 -0.000000436 13 6 -0.000000438 0.000000448 -0.000000469 14 6 -0.000000372 0.000000001 -0.000000021 15 6 -0.000000647 -0.000000464 0.000000108 16 6 -0.000000778 -0.000000737 0.000000215 17 6 -0.000001255 -0.000001110 0.000000317 18 6 -0.000001772 -0.000001287 0.000000018 19 6 -0.000001544 0.000000050 -0.000000010 20 6 -0.000001149 -0.000000598 -0.000000134 21 6 -0.000000235 0.000000042 0.000000045 22 6 0.000000333 0.000000144 -0.000000044 23 6 0.000001205 0.000000182 0.000000200 24 6 0.000000886 0.000000244 0.000000088 25 6 0.000001036 0.000000170 0.000000227 26 6 0.000001545 0.000000260 0.000000358 27 6 0.000001685 0.000000300 0.000000408 28 6 0.000001325 0.000000249 0.000000276 29 6 0.000000811 0.000000202 0.000000148 30 6 0.000000667 0.000000166 0.000000124 31 6 0.000001475 0.000000299 0.000000317 32 1 -0.000001567 0.000000224 -0.000000763 33 1 -0.000000039 0.000000413 -0.000000330 34 1 -0.000000471 -0.000000708 0.000000366 35 1 -0.000001942 -0.000001272 0.000000256 36 1 -0.000000458 0.000000023 -0.000000273 37 1 0.000001590 0.000000236 0.000000418 38 1 0.000001813 0.000000306 0.000000478 39 1 0.000002073 0.000000341 0.000000510 40 1 0.000000541 0.000000178 0.000000054 41 1 0.000000280 0.000000116 0.000000028 42 1 -0.000000744 0.000000520 -0.000000699 43 1 -0.000000143 0.000000711 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000484 RMS 0.000000061 Search for a local minimum. Step number 170 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -2.50D-11 DEPred=-1.46D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.35861853D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18949 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95860 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 -0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 -0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 -0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 0.00000 0.00000 -0.00000 -0.00000 0.00259 D9 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D10 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D11 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10613 0.00000 0.00000 -0.00000 -0.00000 -3.10613 D14 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D15 -3.13328 -0.00000 0.00000 -0.00000 -0.00000 -3.13328 D16 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D17 -3.13540 -0.00000 0.00000 -0.00000 -0.00000 -3.13540 D18 3.10391 -0.00000 0.00000 0.00000 0.00000 3.10391 D19 -0.03817 0.00000 0.00000 0.00000 0.00000 -0.03817 D20 1.78261 0.00000 0.00000 0.00000 0.00000 1.78261 D21 -0.33255 0.00000 0.00000 0.00000 0.00000 -0.33255 D22 -2.41130 0.00000 0.00000 0.00000 0.00000 -2.41130 D23 -1.31030 -0.00000 0.00000 0.00000 0.00000 -1.31030 D24 2.85773 0.00000 0.00000 0.00000 0.00000 2.85773 D25 0.77898 0.00000 0.00000 0.00000 0.00000 0.77898 D26 0.00948 -0.00000 0.00000 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-3.13955 D63 -3.10828 0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09826 0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 -0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 0.00000 0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 -0.00000 -0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 -0.00000 -0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 -0.00000 -0.00000 0.01430 D75 0.00586 0.00000 0.00000 -0.00000 -0.00000 0.00586 D76 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 -0.00000 -0.00000 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 -3.08218 -0.00000 0.00000 -0.00000 -0.00000 -3.08218 D80 0.05959 -0.00000 0.00000 -0.00000 -0.00000 0.05959 D81 0.07059 -0.00000 0.00000 -0.00000 -0.00000 0.07059 D82 -3.07083 -0.00000 0.00000 -0.00000 -0.00000 -3.07083 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00802 D85 0.00257 0.00000 0.00000 -0.00000 -0.00000 0.00257 D86 -3.13375 -0.00000 0.00000 -0.00000 -0.00000 -3.13375 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D88 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D90 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 0.00000 0.00000 0.00000 0.00000 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00127 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.631730D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196438 5.350187 7.723159 2 9 0 -0.349432 7.412048 1.489263 3 9 0 2.971408 10.154754 4.811137 4 8 0 2.745306 5.923762 5.047993 5 1 0 1.798617 5.737171 4.995727 6 7 0 5.143332 6.097604 1.608031 7 7 0 4.904028 8.155713 2.515015 8 7 0 4.750548 7.200101 3.456649 9 7 0 1.891738 7.720058 8.748353 10 7 0 -0.117099 9.163168 15.934888 11 6 0 5.137810 7.444166 1.428360 12 6 0 4.891386 5.983089 2.897811 13 6 0 4.430255 7.545447 4.817263 14 6 0 2.935060 7.315246 5.140264 15 6 0 2.024677 8.095441 4.133444 16 6 0 1.202129 7.392423 3.247960 17 6 0 0.435221 8.101056 2.335391 18 6 0 0.406706 9.497959 2.326264 19 6 0 1.253131 10.175423 3.178920 20 6 0 2.059727 9.487344 4.041067 21 6 0 2.584425 7.837525 6.475201 22 6 0 2.216600 7.116235 7.597410 23 6 0 1.753630 5.498228 9.345096 24 6 0 1.639252 6.840777 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062255 6.429264 12.132882 27 6 0 0.706643 6.900058 13.386423 28 6 0 0.548779 8.276649 13.592383 29 6 0 0.751068 9.173224 12.534586 30 6 0 1.105973 8.692031 11.285525 31 6 0 0.181532 8.766090 14.884558 32 1 0 5.317193 7.915499 0.471508 33 1 0 4.802880 5.067295 3.464005 34 1 0 1.185816 6.309777 3.205631 35 1 0 -0.324347 9.998868 1.692544 36 1 0 2.602152 8.914917 6.603878 37 1 0 1.589008 4.616061 9.948803 38 1 0 1.185119 5.360345 11.995481 39 1 0 0.551937 6.208746 14.207484 40 1 0 0.628556 10.238485 12.697434 41 1 0 1.264157 9.377132 10.460257 42 1 0 4.686270 8.593304 4.959631 43 1 0 5.020465 6.926665 5.497965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042313 0.000000 3 F 5.671359 5.439233 0.000000 4 O 2.790476 4.945397 4.243645 0.000000 5 H 2.783326 4.440114 4.574337 0.966317 0.000000 6 N 6.829173 5.649099 5.606925 4.196914 4.774255 7 N 6.505904 5.404076 3.606018 4.007201 4.652618 8 N 5.305541 5.470404 3.705395 2.860492 3.636320 9 N 2.600030 7.603427 4.753431 4.200944 4.245318 10 N 9.344719 14.553230 11.587060 11.713736 11.622077 11 C 7.256783 5.487673 4.846005 4.597548 5.175920 12 C 5.563029 5.611782 4.974930 3.038496 3.745257 13 C 4.272392 5.825700 2.989441 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522385 3.618717 2.365658 2.464121 2.521125 16 C 5.018643 2.345366 3.633778 2.788992 2.479988 17 C 6.300571 1.344003 4.096247 4.175561 3.811061 18 C 7.038012 2.371358 3.630932 5.064755 4.817361 19 C 6.694986 3.613777 2.370029 4.878180 4.826637 20 C 5.540086 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800700 2.878961 2.392759 2.686601 22 C 1.770633 6.631854 4.191140 2.863748 2.974102 23 C 1.687803 8.354621 6.612338 4.430531 4.356161 24 C 2.559169 8.494018 6.076747 4.895023 4.861296 25 C 3.990339 9.714184 7.079217 6.353916 6.296957 26 C 4.679363 10.781714 8.433984 7.299579 7.208343 27 C 6.057570 11.954909 9.447631 8.639370 8.540989 28 C 6.762156 12.167162 9.300897 9.130576 9.050610 29 C 6.313045 11.238861 8.095986 8.401493 8.350941 30 C 5.004747 9.986156 6.894716 7.018372 6.983732 31 C 8.186201 13.474023 10.544459 10.555084 10.467966 32 H 8.300986 5.779266 5.417504 5.614786 6.131398 33 H 5.001396 5.995313 5.572369 2.734257 3.438095 34 H 4.727603 2.553019 4.533193 2.444446 1.976827 35 H 8.020779 2.594916 4.540035 6.106414 5.794829 36 H 3.758283 6.093419 2.210762 3.374654 3.651013 37 H 2.421034 9.118054 7.680089 5.202408 5.082695 38 H 4.390400 10.814109 8.819977 7.142774 7.036685 39 H 6.744478 12.806778 10.474548 9.422758 9.307689 40 H 7.148226 11.600358 8.227372 9.033904 8.997065 41 H 4.957533 9.324374 5.952475 6.588791 6.587568 42 H 4.934993 6.228732 2.323990 3.301758 4.061692 43 H 3.925799 6.718711 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011830 6.936728 6.036993 0.000000 10 N 15.566909 14.363833 13.537137 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012203 15.524445 12 C 1.319137 2.206125 1.346571 6.800279 14.323520 13 C 3.592200 2.428422 1.439835 4.682737 12.120109 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482753 3.303575 2.947890 4.632059 12.041650 16 C 4.460830 3.850178 3.559749 5.553128 12.877657 17 C 5.168093 4.472750 4.548734 6.587312 13.652086 18 C 5.874853 4.697143 5.042507 6.827113 13.622816 19 C 5.850638 4.224813 4.600174 6.120067 12.869224 20 C 5.188316 3.491723 3.579601 5.030910 12.095728 21 C 5.767553 4.600530 3.769623 2.379251 9.926795 22 C 6.743592 5.842391 4.855289 1.339705 8.896608 23 C 8.468265 7.977296 6.822881 2.304714 7.768962 24 C 8.874415 8.025367 7.009405 1.339942 6.856458 25 C 10.296606 9.332821 8.372381 2.436479 5.385724 26 C 11.293258 10.499677 9.459108 3.716077 4.829116 27 C 12.611846 11.721017 10.725838 4.856803 3.506407 28 C 13.018557 11.903399 11.024832 5.057465 2.591648 29 C 12.171320 10.893770 10.114248 4.212882 3.509397 30 C 10.802093 9.572602 8.763566 2.828321 4.830575 31 C 14.422429 13.254439 12.406666 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590618 14.018035 34 H 4.273088 4.208269 3.682798 5.762724 13.110050 35 H 6.717329 5.604425 6.058029 7.738762 14.268346 36 H 6.273224 4.753297 4.178666 2.555611 9.722330 37 H 9.186766 8.875793 7.669464 3.341785 7.708450 38 H 11.140472 10.560474 9.434440 4.075709 5.628158 39 H 13.410424 12.627162 11.584109 5.820760 3.487140 40 H 12.669055 11.238295 10.564787 4.851118 3.491907 41 H 10.206135 8.824250 8.120647 2.463811 5.650243 42 H 4.203646 2.493001 2.050390 4.788151 11.993889 43 H 3.979198 3.228329 2.077160 4.580768 11.845923 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175312 3.769196 2.560645 1.565626 0.000000 16 C 4.336266 3.964775 3.592621 2.567064 1.398178 17 C 4.834103 4.965834 4.735894 3.838490 2.399875 18 C 5.235231 5.726546 5.119211 4.367540 2.801926 19 C 5.061122 5.558020 4.437911 3.854396 2.415104 20 C 4.524976 4.648132 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498230 1.475729 2.421500 22 C 6.833607 5.524919 3.579624 2.567754 3.604822 23 C 8.826895 7.186661 5.644174 4.730534 5.829262 24 C 9.026531 7.612849 5.691733 4.790217 5.745887 25 C 10.389372 9.037842 7.010300 6.158537 7.019353 26 C 11.498998 10.007390 8.130656 7.293084 8.227600 27 C 12.764269 11.329779 9.365485 8.552039 9.422514 28 C 13.027497 11.768285 9.623057 8.834984 9.575104 29 C 12.065712 10.962967 8.703054 7.930820 8.565214 30 C 10.722713 9.592782 7.362331 6.557845 7.235482 31 C 14.400745 13.176113 10.995092 10.229279 10.928559 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369255 4.163679 34 H 4.479262 3.732657 3.827614 2.795287 2.180165 35 H 6.035847 6.692011 6.195916 5.450901 3.885736 36 H 5.947996 5.250823 2.899897 2.193614 2.666095 37 H 9.653503 7.905122 6.556424 5.676223 6.790750 38 H 11.473017 9.843365 8.175108 7.340160 8.366435 39 H 13.633140 12.115711 10.247164 9.440239 10.354461 40 H 12.455265 11.502728 9.154369 8.424733 8.937769 41 H 10.015823 9.048033 6.724776 5.945218 6.499975 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384013 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538917 4.671889 4.971235 4.254830 2.987008 22 C 4.474723 5.641988 6.060801 5.459850 4.277189 23 C 6.408369 7.592686 8.189997 7.755539 6.643754 24 C 6.517568 7.594734 7.959698 7.358785 6.286147 25 C 7.820594 8.806848 9.050467 8.391020 7.397357 26 C 8.938068 9.958859 10.296426 9.707913 8.707713 27 C 10.162497 11.119414 11.365129 10.734048 9.790840 28 C 10.402682 11.258933 11.333014 10.608565 9.745582 29 C 9.466580 10.260257 10.219289 9.422577 8.599484 30 C 8.142523 8.994668 9.022574 8.242521 7.350125 31 C 11.761760 12.569337 12.581617 11.838772 11.028559 32 H 4.991597 5.228972 5.482443 5.380886 5.081686 33 H 4.291654 5.436351 6.344413 6.226954 5.233996 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397500 2.142868 1.089472 2.174608 3.385414 36 H 3.942111 4.855713 4.843336 3.890896 2.681398 37 H 7.263550 8.452246 9.128738 8.766450 7.671526 38 H 8.980465 10.069319 10.546067 10.045962 9.003875 39 H 11.042418 12.022522 12.328966 11.741185 10.787894 40 H 9.885424 10.581962 10.399941 9.539192 8.805973 41 H 7.480651 8.266132 8.179954 7.324975 6.469240 42 H 4.063393 5.019996 5.105653 4.178573 2.922635 43 H 4.456359 5.692585 6.161007 5.488643 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383802 0.000000 23 C 3.794579 2.426251 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025741 4.730216 3.019366 2.507698 1.400912 27 C 7.222874 5.986599 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216390 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421082 30 C 5.104432 4.161588 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596849 7.812232 9.863202 10.017687 11.360721 33 H 4.654354 5.288860 6.638589 7.237683 8.683232 34 H 3.870427 4.582643 6.218847 6.559055 7.926910 35 H 6.000513 7.045099 9.117856 8.853721 9.880137 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210312 4.846662 2.714177 2.746279 2.166531 39 H 8.159175 6.876606 5.058825 4.653252 3.404733 40 H 6.950268 6.187130 5.913882 4.624603 3.405423 41 H 4.471484 3.770238 4.065595 2.666618 2.148207 42 H 2.699242 3.903701 6.116550 5.923463 7.116789 43 H 2.778299 3.507886 5.245290 5.415553 6.729252 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502041 13.750757 13.965154 12.959522 11.631007 33 H 9.539217 10.890021 11.444709 10.749478 9.379873 34 H 8.928906 10.209141 10.590515 9.768201 8.424144 35 H 11.120494 12.141349 12.055477 10.926485 9.786670 36 H 6.254569 7.324993 7.311834 6.218242 4.919964 37 H 2.887105 4.220479 5.268554 5.306237 4.316675 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322985 9.471818 9.578283 8.555821 7.269471 43 H 7.741896 8.990970 9.345482 8.531637 7.206637 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863397 4.163150 0.000000 34 H 11.976619 5.207883 3.833232 0.000000 35 H 13.259144 6.136638 7.331230 4.263732 0.000000 36 H 8.628512 6.780578 5.431961 4.510083 5.818982 37 H 6.600410 10.705362 7.251565 6.964310 10.039987 38 H 4.577451 12.506190 9.271470 8.840978 11.399337 39 H 2.671262 14.638910 11.610158 11.020562 13.105595 40 H 2.674189 13.298603 11.376397 10.287839 11.048667 41 H 4.595639 10.878353 8.946775 7.876827 8.932115 42 H 10.900767 4.582655 3.831870 4.532570 6.144570 43 H 10.719464 5.131384 2.764343 4.509976 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611532 2.214944 0.000000 39 H 8.327159 4.663531 2.452277 0.000000 40 H 6.540515 6.331595 4.959713 4.304058 0.000000 41 H 4.107983 4.799470 4.300900 4.958593 2.480097 42 H 2.674048 7.092484 8.497840 10.406806 8.890741 43 H 3.320306 6.076492 7.705904 9.815237 9.060319 41 42 43 41 H 0.000000 42 H 6.525498 0.000000 43 H 6.688720 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169518 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940150233 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 765 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3213 1003. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 4 cycles NFock= 4 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 0.000000854 0.000000075 0.000000224 2 9 -0.000001174 -0.000001329 0.000000600 3 9 -0.000001280 -0.000000009 -0.000000512 4 8 0.000000094 -0.000000047 0.000000051 5 1 0.000000095 -0.000000320 0.000000293 6 7 -0.000000756 0.000000302 -0.000000495 7 7 -0.000001189 0.000000306 -0.000000699 8 7 -0.000000647 0.000000376 -0.000000528 9 7 0.000000382 0.000000113 0.000000031 10 7 0.000001595 0.000000330 0.000000348 11 6 -0.000001208 0.000000287 -0.000000673 12 6 -0.000000465 0.000000364 -0.000000446 13 6 -0.000000472 0.000000439 -0.000000533 14 6 -0.000000322 0.000000083 -0.000000152 15 6 -0.000000843 -0.000000358 -0.000000086 16 6 -0.000000754 -0.000000624 0.000000280 17 6 -0.000001173 -0.000001040 0.000000362 18 6 -0.000001615 -0.000001067 0.000000191 19 6 -0.000001640 -0.000000654 -0.000000100 20 6 -0.000001163 -0.000000404 -0.000000144 21 6 -0.000000161 0.000000074 -0.000000187 22 6 0.000000284 0.000000118 0.000000071 23 6 0.000001170 0.000000140 0.000000347 24 6 0.000000865 0.000000165 0.000000233 25 6 0.000001027 0.000000201 0.000000237 26 6 0.000001530 0.000000262 0.000000381 27 6 0.000001681 0.000000284 0.000000403 28 6 0.000001317 0.000000281 0.000000313 29 6 0.000000820 0.000000200 0.000000144 30 6 0.000000677 0.000000164 0.000000118 31 6 0.000001471 0.000000293 0.000000310 32 1 -0.000001563 0.000000218 -0.000000758 33 1 -0.000000039 0.000000391 -0.000000320 34 1 -0.000000465 -0.000000690 0.000000359 35 1 -0.000001894 -0.000001308 0.000000311 36 1 -0.000000462 0.000000098 -0.000000244 37 1 0.000001569 0.000000154 0.000000472 38 1 0.000001820 0.000000269 0.000000472 39 1 0.000002072 0.000000332 0.000000525 40 1 0.000000537 0.000000192 0.000000058 41 1 0.000000283 0.000000130 0.000000004 42 1 -0.000000738 0.000000530 -0.000000686 43 1 -0.000000117 0.000000681 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000723 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 0.000000013 Search for a local minimum. Step number 171 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -2.27D-11 DEPred=-1.63D-12 R= 1.39D+01 Trust test= 1.39D+01 RLast= 1.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.23132309D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 -0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95860 0.00000 0.00000 0.00000 0.00000 2.95860 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.01050 A46 1.96684 -0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A49 1.94745 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A50 2.09993 0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A64 2.09611 -0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A66 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 -0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 0.00000 0.00000 0.00000 0.00000 0.09826 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 -0.00000 0.00000 -0.00000 -0.00000 -0.04086 D68 3.03262 0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 -0.00000 0.00000 -0.00000 -0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 0.00000 0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 0.00000 -0.00000 -0.00000 0.00586 D76 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 0.00000 0.00000 -0.00000 -0.00000 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 -3.08218 -0.00000 0.00000 -0.00001 -0.00001 -3.08219 D80 0.05959 -0.00000 0.00000 -0.00001 -0.00001 0.05958 D81 0.07059 -0.00000 0.00000 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0.00127 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.446762D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196442 5.350187 7.723159 2 9 0 -0.349435 7.412044 1.489268 3 9 0 2.971407 10.154755 4.811136 4 8 0 2.745310 5.923762 5.047993 5 1 0 1.798621 5.737170 4.995728 6 7 0 5.143334 6.097606 1.608030 7 7 0 4.904026 8.155714 2.515012 8 7 0 4.750549 7.200103 3.456647 9 7 0 1.891739 7.720058 8.748353 10 7 0 -0.117102 9.163169 15.934887 11 6 0 5.137808 7.444168 1.428358 12 6 0 4.891389 5.983091 2.897810 13 6 0 4.430257 7.545450 4.817262 14 6 0 2.935062 7.315246 5.140264 15 6 0 2.024677 8.095440 4.133445 16 6 0 1.202129 7.392421 3.247963 17 6 0 0.435218 8.101053 2.335395 18 6 0 0.406701 9.497956 2.326268 19 6 0 1.253127 10.175421 3.178922 20 6 0 2.059725 9.487343 4.041068 21 6 0 2.584427 7.837525 6.475201 22 6 0 2.216603 7.116234 7.597410 23 6 0 1.753632 5.498228 9.345097 24 6 0 1.639254 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062244 6.429263 12.132879 27 6 0 0.706631 6.900058 13.386420 28 6 0 0.548778 8.276650 13.592381 29 6 0 0.751078 9.173225 12.534588 30 6 0 1.105984 8.692032 11.285527 31 6 0 0.181530 8.766091 14.884557 32 1 0 5.317190 7.915500 0.471506 33 1 0 4.802885 5.067298 3.464005 34 1 0 1.185816 6.309775 3.205633 35 1 0 -0.324353 9.998863 1.692549 36 1 0 2.602154 8.914917 6.603878 37 1 0 1.589012 4.616060 9.948804 38 1 0 1.185098 5.360343 11.995476 39 1 0 0.551915 6.208745 14.207479 40 1 0 0.628574 10.238487 12.697438 41 1 0 1.264177 9.377133 10.460261 42 1 0 4.686270 8.593307 4.959629 43 1 0 5.020468 6.926669 5.497963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042311 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783325 4.440114 4.574337 0.966317 0.000000 6 N 6.829173 5.649103 5.606925 4.196913 4.774255 7 N 6.505904 5.404077 3.606017 4.007201 4.652617 8 N 5.305542 5.470405 3.705395 2.860491 3.636320 9 N 2.600030 7.603424 4.753431 4.200944 4.245317 10 N 9.344720 14.553224 11.587060 11.713736 11.622077 11 C 7.256784 5.487675 4.846005 4.597547 5.175919 12 C 5.563030 5.611785 4.974930 3.038496 3.745256 13 C 4.272393 5.825701 2.989440 2.349926 3.198004 14 C 3.328418 4.911931 2.858750 1.407391 1.950055 15 C 4.522385 3.618717 2.365658 2.464121 2.521125 16 C 5.018641 2.345366 3.633778 2.788992 2.479988 17 C 6.300569 1.344003 4.096247 4.175561 3.811060 18 C 7.038011 2.371358 3.630932 5.064755 4.817361 19 C 6.694985 3.613777 2.370029 4.878180 4.826637 20 C 5.540085 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800699 2.878961 2.392759 2.686601 22 C 1.770633 6.631852 4.191141 2.863748 2.974102 23 C 1.687803 8.354618 6.612338 4.430531 4.356160 24 C 2.559170 8.494014 6.076748 4.895023 4.861295 25 C 3.990339 9.714179 7.079217 6.353917 6.296956 26 C 4.679363 10.781705 8.433985 7.299579 7.208341 27 C 6.057570 11.954900 9.447632 8.639371 8.540987 28 C 6.762156 12.167156 9.300897 9.130576 9.050609 29 C 6.313045 11.238860 8.095985 8.401493 8.350942 30 C 5.004747 9.986156 6.894716 7.018372 6.983734 31 C 8.186201 13.474017 10.544459 10.555084 10.467965 32 H 8.300986 5.779269 5.417504 5.614786 6.131397 33 H 5.001397 5.995316 5.572369 2.734257 3.438096 34 H 4.727601 2.553019 4.533193 2.444446 1.976827 35 H 8.020777 2.594916 4.540035 6.106414 5.794829 36 H 3.758284 6.093418 2.210762 3.374653 3.651013 37 H 2.421034 9.118051 7.680090 5.202409 5.082695 38 H 4.390400 10.814097 8.819979 7.142775 7.036682 39 H 6.744478 12.806766 10.474550 9.422758 9.307686 40 H 7.148226 11.600360 8.227371 9.033905 8.997067 41 H 4.957533 9.324378 5.952474 6.588791 6.587571 42 H 4.934994 6.228733 2.323989 3.301758 4.061692 43 H 3.925801 6.718712 3.884704 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936729 6.036994 0.000000 10 N 15.566910 14.363834 13.537138 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524446 12 C 1.319137 2.206125 1.346571 6.800280 14.323520 13 C 3.592200 2.428422 1.439835 4.682738 12.120110 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482754 3.303575 2.947891 4.632058 12.041648 16 C 4.460832 3.850179 3.559750 5.553126 12.877653 17 C 5.168096 4.472750 4.548736 6.587310 13.652081 18 C 5.874856 4.697145 5.042509 6.827111 13.622810 19 C 5.850640 4.224814 4.600175 6.120065 12.869220 20 C 5.188317 3.491723 3.579601 5.030909 12.095726 21 C 5.767553 4.600530 3.769623 2.379251 9.926794 22 C 6.743592 5.842391 4.855290 1.339705 8.896608 23 C 8.468266 7.977297 6.822883 2.304714 7.768962 24 C 8.874416 8.025368 7.009406 1.339942 6.856458 25 C 10.296607 9.332822 8.372383 2.436479 5.385724 26 C 11.293260 10.499680 9.459111 3.716077 4.829116 27 C 12.611848 11.721019 10.725842 4.856804 3.506407 28 C 13.018558 11.903399 11.024833 5.057465 2.591648 29 C 12.171319 10.893769 10.114247 4.212882 3.509397 30 C 10.802092 9.572601 8.763565 2.828320 4.830575 31 C 14.422430 13.254439 12.406667 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437894 33 H 2.149903 3.232512 2.133460 6.590618 14.018036 34 H 4.273090 4.208270 3.682799 5.762722 13.110047 35 H 6.717333 5.604426 6.058031 7.738759 14.268339 36 H 6.273224 4.753297 4.178666 2.555611 9.722330 37 H 9.186767 8.875794 7.669465 3.341785 7.708451 38 H 11.140477 10.560479 9.434445 4.075709 5.628158 39 H 13.410428 12.627166 11.584114 5.820760 3.487140 40 H 12.669053 11.238292 10.564784 4.851117 3.491907 41 H 10.206132 8.824247 8.120643 2.463810 5.650243 42 H 4.203646 2.493001 2.050390 4.788152 11.993891 43 H 3.979198 3.228329 2.077160 4.580769 11.845925 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175313 3.769197 2.560646 1.565626 0.000000 16 C 4.336268 3.964777 3.592621 2.567064 1.398178 17 C 4.834105 4.965836 4.735894 3.838490 2.399875 18 C 5.235233 5.726548 5.119212 4.367540 2.801926 19 C 5.061123 5.558022 4.437912 3.854396 2.415104 20 C 4.524977 4.648133 3.161146 2.586977 1.395405 21 C 5.669666 4.643137 2.498230 1.475729 2.421499 22 C 6.833607 5.524920 3.579625 2.567754 3.604821 23 C 8.826895 7.186662 5.644176 4.730534 5.829261 24 C 9.026532 7.612850 5.691735 4.790217 5.745886 25 C 10.389373 9.037843 7.010302 6.158537 7.019352 26 C 11.499001 10.007393 8.130660 7.293085 8.227598 27 C 12.764272 11.329782 9.365489 8.552039 9.422511 28 C 13.027498 11.768285 9.623058 8.834984 9.575103 29 C 12.065711 10.962966 8.703053 7.930820 8.565213 30 C 10.722712 9.592781 7.362329 6.557845 7.235482 31 C 14.400746 13.176113 10.995093 10.229279 10.928558 32 H 1.081618 3.130889 4.450751 5.275617 4.927760 33 H 3.147307 1.080318 2.848051 3.369255 4.163680 34 H 4.479263 3.732659 3.827614 2.795287 2.180165 35 H 6.035850 6.692014 6.195917 5.450901 3.885735 36 H 5.947997 5.250823 2.899897 2.193614 2.666095 37 H 9.653504 7.905123 6.556425 5.676224 6.790750 38 H 11.473022 9.843370 8.175115 7.340161 8.366432 39 H 13.633144 12.115715 10.247169 9.440240 10.354458 40 H 12.455263 11.502725 9.154365 8.424732 8.937769 41 H 10.015820 9.048030 6.724772 5.945217 6.499976 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784323 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366510 0.000000 21 C 3.538917 4.671888 4.971234 4.254829 2.987007 22 C 4.474721 5.641986 6.060799 5.459849 4.277188 23 C 6.408367 7.592683 8.189994 7.755537 6.643753 24 C 6.517566 7.594731 7.959695 7.358783 6.286146 25 C 7.820591 8.806845 9.050463 8.391017 7.397355 26 C 8.938063 9.958852 10.296418 9.707908 8.707711 27 C 10.162492 11.119406 11.365122 10.734043 9.790838 28 C 10.402679 11.258929 11.333009 10.608562 9.745580 29 C 9.466579 10.260256 10.219288 9.422576 8.599483 30 C 8.142522 8.994668 9.022574 8.242521 7.350125 31 C 11.761756 12.569332 12.581612 11.838768 11.028557 32 H 4.991599 5.228974 5.482446 5.380888 5.081687 33 H 4.291657 5.436354 6.344415 6.226956 5.233997 34 H 1.083596 2.128236 3.397764 3.866324 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385413 36 H 3.942111 4.855712 4.843335 3.890896 2.681398 37 H 7.263548 8.452243 9.128736 8.766448 7.671526 38 H 8.980458 10.069309 10.546058 10.045956 9.003872 39 H 11.042411 12.022513 12.328956 11.741179 10.787891 40 H 9.885425 10.581963 10.399941 9.539192 8.805972 41 H 7.480653 8.266136 8.179957 7.324977 6.469241 42 H 4.063394 5.019996 5.105653 4.178574 2.922635 43 H 4.456360 5.692586 6.161008 5.488643 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400602 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730216 3.019367 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470041 5.545691 4.968257 3.756249 2.421082 30 C 5.104431 4.161588 3.792770 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596849 7.812233 9.863202 10.017687 11.360722 33 H 4.654354 5.288860 6.638591 7.237684 8.683233 34 H 3.870427 4.582642 6.218845 6.559053 7.926907 35 H 6.000512 7.045097 9.117852 8.853717 9.880132 36 H 1.085194 2.090697 4.461842 3.871138 4.926574 37 H 4.840930 3.489096 1.081564 2.236269 2.941248 38 H 6.210314 4.846663 2.714177 2.746279 2.166531 39 H 8.159176 6.876607 5.058826 4.653252 3.404733 40 H 6.950267 6.187130 5.913882 4.624603 3.405423 41 H 4.471483 3.770237 4.065595 2.666618 2.148207 42 H 2.699242 3.903702 6.116552 5.923465 7.116791 43 H 2.778300 3.507888 5.245293 5.415555 6.729254 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502043 13.750759 13.965155 12.959521 11.631006 33 H 9.539220 10.890024 11.444710 10.749477 9.379871 34 H 8.928900 10.209136 10.590512 9.768200 8.424144 35 H 11.120485 12.141340 12.055471 10.926483 9.786670 36 H 6.254570 7.324994 7.311834 6.218241 4.919963 37 H 2.887105 4.220479 5.268555 5.306238 4.316676 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322990 9.471823 9.578285 8.555820 7.269469 43 H 7.741903 8.990976 9.345484 8.531635 7.206635 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863398 4.163150 0.000000 34 H 11.976616 5.207884 3.833235 0.000000 35 H 13.259137 6.136641 7.331232 4.263732 0.000000 36 H 8.628511 6.780579 5.431961 4.510083 5.818981 37 H 6.600411 10.705362 7.251566 6.964308 10.039984 38 H 4.577451 12.506195 9.271476 8.840971 11.399326 39 H 2.671262 14.638914 11.610163 11.020555 13.105583 40 H 2.674189 13.298601 11.376395 10.287840 11.048668 41 H 4.595639 10.878350 8.946772 7.876830 8.932119 42 H 10.900768 4.582655 3.831870 4.532570 6.144571 43 H 10.719466 5.131384 2.764343 4.509976 7.244769 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611533 2.214943 0.000000 39 H 8.327159 4.663532 2.452276 0.000000 40 H 6.540513 6.331597 4.959713 4.304058 0.000000 41 H 4.107981 4.799471 4.300900 4.958593 2.480097 42 H 2.674048 7.092486 8.497848 10.406813 8.890737 43 H 3.320305 6.076494 7.705914 9.815245 9.060315 41 42 43 41 H 0.000000 42 H 6.525493 0.000000 43 H 6.688714 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169516 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4940020072 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1731 545. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1731 545. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 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 0.000000889 0.000000062 0.000000126 2 9 -0.000001186 -0.000001330 0.000000600 3 9 -0.000001248 -0.000000012 -0.000000490 4 8 0.000000084 -0.000000031 0.000000053 5 1 0.000000092 -0.000000330 0.000000294 6 7 -0.000000788 0.000000273 -0.000000523 7 7 -0.000001155 0.000000291 -0.000000664 8 7 -0.000000698 0.000000406 -0.000000570 9 7 0.000000381 0.000000251 0.000000062 10 7 0.000001586 0.000000339 0.000000378 11 6 -0.000001208 0.000000299 -0.000000651 12 6 -0.000000409 0.000000383 -0.000000430 13 6 -0.000000478 0.000000427 -0.000000543 14 6 -0.000000282 0.000000079 -0.000000248 15 6 -0.000000902 -0.000000241 -0.000000139 16 6 -0.000000744 -0.000000662 0.000000293 17 6 -0.000001135 -0.000000954 0.000000375 18 6 -0.000001500 -0.000000814 0.000000294 19 6 -0.000001638 -0.000001224 -0.000000108 20 6 -0.000001312 -0.000000220 -0.000000234 21 6 -0.000000127 0.000000103 -0.000000239 22 6 0.000000264 0.000000028 0.000000099 23 6 0.000001148 0.000000117 0.000000397 24 6 0.000000851 0.000000130 0.000000261 25 6 0.000001025 0.000000225 0.000000247 26 6 0.000001531 0.000000244 0.000000409 27 6 0.000001676 0.000000338 0.000000432 28 6 0.000001308 0.000000284 0.000000345 29 6 0.000000804 0.000000180 0.000000179 30 6 0.000000669 0.000000189 0.000000120 31 6 0.000001500 0.000000258 0.000000211 32 1 -0.000001565 0.000000214 -0.000000755 33 1 -0.000000041 0.000000393 -0.000000323 34 1 -0.000000468 -0.000000692 0.000000364 35 1 -0.000001882 -0.000001353 0.000000324 36 1 -0.000000464 0.000000141 -0.000000226 37 1 0.000001562 0.000000112 0.000000499 38 1 0.000001836 0.000000249 0.000000462 39 1 0.000002086 0.000000331 0.000000516 40 1 0.000000530 0.000000187 0.000000048 41 1 0.000000275 0.000000132 -0.000000010 42 1 -0.000000744 0.000000523 -0.000000678 43 1 -0.000000118 0.000000677 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000045 Search for a local minimum. Step number 172 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 Trust test= 0.00D+00 RLast= 2.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.46556528D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 0.00000 0.00000 0.00000 0.00000 3.34601 R2 3.18948 0.00000 0.00000 0.00000 0.00000 3.18949 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 -0.00000 0.00000 -0.00000 -0.00000 2.58389 R5 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 R6 2.65958 0.00000 0.00000 0.00000 0.00000 2.65958 R7 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 -0.00000 0.00000 -0.00000 -0.00000 2.49399 R11 2.54465 -0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 -0.00000 0.00000 -0.00000 -0.00000 2.72089 R13 2.53167 0.00000 0.00000 0.00000 0.00000 2.53168 R14 2.53212 0.00000 0.00000 0.00000 0.00000 2.53212 R15 2.19570 0.00000 0.00000 0.00000 0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92324 -0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 -0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R21 2.95860 -0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 0.00000 0.00000 0.00000 0.00000 2.78872 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63693 -0.00000 0.00000 -0.00000 -0.00000 2.63693 R25 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R27 2.64037 -0.00000 0.00000 -0.00000 -0.00000 2.64037 R28 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R29 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R30 2.58233 -0.00000 0.00000 -0.00000 -0.00000 2.58233 R31 2.61501 0.00000 0.00000 0.00000 0.00000 2.61501 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R33 2.64675 0.00000 0.00000 -0.00000 -0.00000 2.64675 R34 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R35 2.77976 0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R39 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 -0.00000 0.00000 -0.00000 -0.00000 2.70181 R44 2.61688 0.00000 0.00000 0.00000 0.00000 2.61688 R45 2.04956 -0.00000 0.00000 0.00000 0.00000 2.04956 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A3 1.78706 -0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 -0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 -0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.95696 0.00000 0.00000 0.00000 0.00000 1.95696 A16 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A17 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A19 1.88353 -0.00000 0.00000 -0.00000 -0.00000 1.88353 A20 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A21 1.83772 -0.00000 0.00000 -0.00000 -0.00000 1.83772 A22 1.95210 0.00000 0.00000 -0.00000 -0.00000 1.95210 A23 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A24 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 -0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 -0.00000 0.00000 0.00000 0.00000 1.84128 A27 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A28 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A29 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 A30 2.07735 -0.00000 0.00000 0.00000 0.00000 2.07735 A31 2.13645 0.00000 0.00000 -0.00000 -0.00000 2.13645 A32 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A33 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A34 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A35 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A36 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A37 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 A38 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A39 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A40 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 A41 2.09798 0.00000 0.00000 0.00000 0.00000 2.09799 A42 2.12846 -0.00000 0.00000 -0.00000 -0.00000 2.12846 A43 2.22973 0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A45 2.01050 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2.09331 A64 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A71 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 -0.00000 -0.00000 3.08332 D3 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D4 3.13408 0.00000 0.00000 -0.00000 -0.00000 3.13407 D5 -2.86982 -0.00000 0.00000 -0.00000 -0.00000 -2.86982 D6 -0.77012 0.00000 0.00000 -0.00000 -0.00000 -0.77012 D7 1.29464 0.00000 0.00000 -0.00000 -0.00000 1.29464 D8 0.00259 -0.00000 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0.00000 0.00000 0.00948 D27 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D28 -0.00991 -0.00000 0.00000 -0.00000 -0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 0.00000 0.00000 0.00000 0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 0.00000 0.00000 -0.96697 D32 -3.01076 -0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 0.00000 0.00000 0.00000 0.00000 -3.04746 D34 1.12297 0.00000 0.00000 0.00000 0.00000 1.12297 D35 -0.92082 -0.00000 0.00000 0.00000 0.00000 -0.92082 D36 -0.95883 0.00000 0.00000 0.00000 0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 0.00000 0.00000 -3.07158 D38 1.16781 -0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 -0.00000 0.00000 -0.00000 -0.00000 -0.04702 D40 -3.12787 0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 -0.00000 -0.00000 1.99656 D42 -1.08430 0.00000 0.00000 -0.00000 -0.00000 -1.08430 D43 -2.17980 -0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 0.00000 0.00000 -0.00000 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0.00004 0.07061 D82 -3.07084 0.00000 0.00000 0.00004 0.00004 -3.07080 D83 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00802 0.00000 0.00000 0.00000 0.00000 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00257 D86 -3.13375 0.00000 0.00000 0.00000 0.00000 -3.13375 D87 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D89 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14042 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D93 3.13548 -0.00000 0.00000 -0.00000 -0.00000 3.13548 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.232958D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196430 5.350187 7.723157 2 9 0 -0.349428 7.412062 1.489257 3 9 0 2.971416 10.154754 4.811138 4 8 0 2.745298 5.923762 5.047990 5 1 0 1.798607 5.737175 4.995726 6 7 0 5.143331 6.097597 1.608033 7 7 0 4.904031 8.155706 2.515017 8 7 0 4.750547 7.200095 3.456651 9 7 0 1.891736 7.720058 8.748353 10 7 0 -0.117096 9.163166 15.934890 11 6 0 5.137812 7.444159 1.428362 12 6 0 4.891382 5.983082 2.897812 13 6 0 4.430253 7.545441 4.817265 14 6 0 2.935057 7.315246 5.140263 15 6 0 2.024678 8.095445 4.133443 16 6 0 1.202129 7.392430 3.247957 17 6 0 0.435225 8.101066 2.335387 18 6 0 0.406715 9.497970 2.326261 19 6 0 1.253141 10.175429 3.178918 20 6 0 2.059733 9.487347 4.041067 21 6 0 2.584422 7.837525 6.475200 22 6 0 2.216596 7.116234 7.597410 23 6 0 1.753623 5.498228 9.345096 24 6 0 1.639250 6.840776 9.727413 25 6 0 1.264651 7.316666 11.067938 26 6 0 1.062286 6.429266 12.132890 27 6 0 0.706674 6.900059 13.386431 28 6 0 0.548780 8.276649 13.592384 29 6 0 0.751039 9.173221 12.534580 30 6 0 1.105944 8.692028 11.285519 31 6 0 0.181534 8.766089 14.884560 32 1 0 5.317198 7.915492 0.471511 33 1 0 4.802873 5.067289 3.464006 34 1 0 1.185812 6.309785 3.205627 35 1 0 -0.324335 9.998882 1.692540 36 1 0 2.602152 8.914917 6.603879 37 1 0 1.588998 4.616060 9.948802 38 1 0 1.185175 5.360348 11.995495 39 1 0 0.551992 6.208749 14.207499 40 1 0 0.628504 10.238480 12.697423 41 1 0 1.264105 9.377128 10.460245 42 1 0 4.686272 8.593296 4.959634 43 1 0 5.020459 6.926656 5.497967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042318 0.000000 3 F 5.671361 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783326 4.440116 4.574337 0.966317 0.000000 6 N 6.829172 5.649100 5.606926 4.196914 4.774258 7 N 6.505902 5.404074 3.606018 4.007200 4.652619 8 N 5.305540 5.470403 3.705396 2.860491 3.636321 9 N 2.600030 7.603431 4.753432 4.200945 4.245316 10 N 9.344719 14.553236 11.587063 11.713737 11.622076 11 C 7.256782 5.487672 4.846005 4.597547 5.175922 12 C 5.563028 5.611783 4.974931 3.038497 3.745259 13 C 4.272390 5.825700 2.989441 2.349926 3.198005 14 C 3.328419 4.911930 2.858750 1.407391 1.950055 15 C 4.522388 3.618717 2.365658 2.464121 2.521126 16 C 5.018646 2.345366 3.633778 2.788992 2.479991 17 C 6.300575 1.344003 4.096247 4.175561 3.811063 18 C 7.038016 2.371358 3.630932 5.064754 4.817363 19 C 6.694988 3.613776 2.370029 4.878179 4.826637 20 C 5.540088 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800700 2.878962 2.392759 2.686600 22 C 1.770634 6.631857 4.191141 2.863748 2.974101 23 C 1.687803 8.354627 6.612340 4.430532 4.356161 24 C 2.559170 8.494023 6.076749 4.895024 4.861296 25 C 3.990339 9.714190 7.079219 6.353917 6.296956 26 C 4.679363 10.781733 8.433985 7.299580 7.208347 27 C 6.057570 11.954926 9.447632 8.639372 8.540993 28 C 6.762156 12.167168 9.300899 9.130576 9.050609 29 C 6.313045 11.238856 8.095989 8.401493 8.350936 30 C 5.004746 9.986149 6.894720 7.018372 6.983726 31 C 8.186201 13.474029 10.544461 10.555084 10.467965 32 H 8.300985 5.779264 5.417504 5.614786 6.131400 33 H 5.001394 5.995315 5.572370 2.734258 3.438099 34 H 4.727606 2.553019 4.533193 2.444445 1.976830 35 H 8.020783 2.594916 4.540035 6.106413 5.794831 36 H 3.758284 6.093419 2.210763 3.374654 3.651011 37 H 2.421035 9.118061 7.680091 5.202410 5.082696 38 H 4.390400 10.814138 8.819976 7.142776 7.036694 39 H 6.744478 12.806803 10.474549 9.422760 9.307695 40 H 7.148225 11.600344 8.227377 9.033904 8.997056 41 H 4.957533 9.324355 5.952480 6.588791 6.587557 42 H 4.934991 6.228732 2.323991 3.301757 4.061692 43 H 3.925795 6.718710 3.884705 2.526784 3.470942 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011830 6.936728 6.036993 0.000000 10 N 15.566908 14.363832 13.537136 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012203 15.524445 12 C 1.319137 2.206125 1.346571 6.800279 14.323519 13 C 3.592200 2.428422 1.439835 4.682736 12.120108 14 C 4.340022 3.387499 2.478672 3.777659 11.369012 15 C 4.482754 3.303574 2.947890 4.632061 12.041652 16 C 4.460831 3.850177 3.559749 5.553130 12.877660 17 C 5.168094 4.472748 4.548734 6.587316 13.652091 18 C 5.874854 4.697142 5.042508 6.827117 13.622821 19 C 5.850638 4.224812 4.600173 6.120070 12.869229 20 C 5.188317 3.491722 3.579601 5.030912 12.095731 21 C 5.767553 4.600530 3.769623 2.379252 9.926795 22 C 6.743592 5.842390 4.855289 1.339705 8.896608 23 C 8.468264 7.977295 6.822880 2.304714 7.768961 24 C 8.874414 8.025365 7.009404 1.339942 6.856458 25 C 10.296605 9.332820 8.372380 2.436479 5.385723 26 C 11.293252 10.499671 9.459100 3.716076 4.829116 27 C 12.611841 11.721011 10.725832 4.856803 3.506407 28 C 13.018557 11.903398 11.024831 5.057465 2.591648 29 C 12.171323 10.893774 10.114252 4.212883 3.509397 30 C 10.802097 9.572607 8.763571 2.828322 4.830575 31 C 14.422428 13.254438 12.406665 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133461 6.590617 14.018034 34 H 4.273088 4.208267 3.682797 5.762727 13.110054 35 H 6.717330 5.604424 6.058029 7.738766 14.268353 36 H 6.273225 4.753297 4.178667 2.555612 9.722331 37 H 9.186765 8.875792 7.669463 3.341785 7.708448 38 H 11.140462 10.560463 9.434427 4.075707 5.628158 39 H 13.410416 12.627153 11.584100 5.820759 3.487140 40 H 12.669062 11.238303 10.564795 4.851119 3.491907 41 H 10.206143 8.824260 8.120657 2.463812 5.650243 42 H 4.203646 2.493001 2.050390 4.788149 11.993888 43 H 3.979198 3.228329 2.077160 4.580766 11.845920 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260438 1.546910 0.000000 15 C 4.175312 3.769197 2.560646 1.565626 0.000000 16 C 4.336265 3.964776 3.592620 2.567064 1.398178 17 C 4.834102 4.965835 4.735893 3.838489 2.399874 18 C 5.235230 5.726547 5.119211 4.367540 2.801926 19 C 5.061121 5.558020 4.437911 3.854395 2.415103 20 C 4.524976 4.648133 3.161146 2.586977 1.395405 21 C 5.669665 4.643137 2.498230 1.475729 2.421500 22 C 6.833607 5.524919 3.579623 2.567754 3.604823 23 C 8.826894 7.186660 5.644172 4.730535 5.829265 24 C 9.026530 7.612848 5.691732 4.790218 5.745890 25 C 10.389372 9.037841 7.010298 6.158538 7.019356 26 C 11.498993 10.007383 8.130647 7.293084 8.227607 27 C 12.764264 11.329773 9.365478 8.552039 9.422520 28 C 13.027497 11.768283 9.623056 8.834985 9.575107 29 C 12.065716 10.962970 8.703059 7.930822 8.565213 30 C 10.722717 9.592786 7.362337 6.557847 7.235480 31 C 14.400744 13.176111 10.995091 10.229280 10.928562 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369256 4.163681 34 H 4.479260 3.732657 3.827613 2.795286 2.180165 35 H 6.035846 6.692012 6.195916 5.450901 3.885735 36 H 5.947997 5.250824 2.899898 2.193615 2.666095 37 H 9.653503 7.905121 6.556422 5.676225 6.790754 38 H 11.473008 9.843353 8.175094 7.340158 8.366444 39 H 13.633133 12.115702 10.247153 9.440238 10.354469 40 H 12.455272 11.502735 9.154378 8.424735 8.937766 41 H 10.015831 9.048042 6.724789 5.945220 6.499970 42 H 3.740893 3.332626 1.088033 2.175499 2.830995 43 H 4.104054 2.769078 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784322 2.384011 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366509 0.000000 21 C 3.538918 4.671890 4.971235 4.254830 2.987008 22 C 4.474725 5.641990 6.060803 5.459852 4.277190 23 C 6.408373 7.592691 8.190003 7.755542 6.643757 24 C 6.517572 7.594739 7.959703 7.358789 6.286150 25 C 7.820598 8.806854 9.050473 8.391024 7.397359 26 C 8.938080 9.958875 10.296441 9.707923 8.707719 27 C 10.162508 11.119428 11.365143 10.734058 9.790846 28 C 10.402686 11.258939 11.333020 10.608570 9.745585 29 C 9.466576 10.260253 10.219286 9.422576 8.599484 30 C 8.142518 8.994663 9.022570 8.242519 7.350124 31 C 11.761763 12.569342 12.581623 11.838777 11.028562 32 H 4.991596 5.228970 5.482442 5.380885 5.081686 33 H 4.291656 5.436353 6.344415 6.226955 5.233998 34 H 1.083596 2.128236 3.397764 3.866323 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385414 36 H 3.942111 4.855713 4.843336 3.890896 2.681398 37 H 7.263554 8.452251 9.128744 8.766453 7.671529 38 H 8.980483 10.069342 10.546089 10.045977 9.003883 39 H 11.042433 12.022543 12.328986 11.741199 10.787902 40 H 9.885416 10.581951 10.399930 9.539186 8.805970 41 H 7.480639 8.266116 8.179939 7.324965 6.469236 42 H 4.063394 5.019996 5.105653 4.178574 2.922636 43 H 4.456359 5.692585 6.161007 5.488643 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426252 0.000000 24 C 3.530403 2.223988 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025741 4.730216 3.019367 2.507698 1.400912 27 C 7.222873 5.986599 4.403820 3.776457 2.420808 28 C 7.415590 6.329920 5.216390 4.264839 2.794077 29 C 6.470044 5.545692 4.968255 3.756249 2.421081 30 C 5.104433 4.161589 3.792768 2.477750 1.401482 31 C 8.795080 7.743775 6.620879 5.694552 4.223811 32 H 6.596849 7.812232 9.863201 10.017686 11.360721 33 H 4.654355 5.288860 6.638588 7.237682 8.683230 34 H 3.870427 4.582645 6.218852 6.559059 7.926914 35 H 6.000514 7.045102 9.117862 8.853727 9.880143 36 H 1.085194 2.090698 4.461843 3.871138 4.926575 37 H 4.840931 3.489097 1.081565 2.236269 2.941247 38 H 6.210310 4.846661 2.714178 2.746279 2.166531 39 H 8.159174 6.876606 5.058826 4.653252 3.404733 40 H 6.950270 6.187131 5.913881 4.624603 3.405423 41 H 4.471487 3.770239 4.065593 2.666618 2.148207 42 H 2.699242 3.903700 6.116548 5.923461 7.116787 43 H 2.778299 3.507884 5.245286 5.415549 6.729248 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452039 3.716600 32 H 12.502036 13.750752 13.965154 12.959526 11.631011 33 H 9.539210 10.890015 11.444708 10.749482 9.379877 34 H 8.928917 10.209152 10.590519 9.768197 8.424139 35 H 11.120512 12.141366 12.055484 10.926480 9.786664 36 H 6.254568 7.324992 7.311835 6.218244 4.919967 37 H 2.887106 4.220479 5.268552 5.306235 4.316673 38 H 1.084695 2.129408 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395345 3.874166 3.396033 2.146551 1.084183 42 H 8.322975 9.471809 9.578282 8.555828 7.269479 43 H 7.741883 8.990958 9.345479 8.531643 7.206645 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863396 4.163150 0.000000 34 H 11.976623 5.207881 3.833234 0.000000 35 H 13.259150 6.136637 7.331231 4.263732 0.000000 36 H 8.628512 6.780579 5.431963 4.510083 5.818982 37 H 6.600409 10.705361 7.251564 6.964314 10.039993 38 H 4.577451 12.506182 9.271458 8.840996 11.399364 39 H 2.671262 14.638904 11.610149 11.020577 13.105619 40 H 2.674189 13.298610 11.376404 10.287829 11.048654 41 H 4.595639 10.878361 8.946784 7.876814 8.932097 42 H 10.900765 4.582655 3.831870 4.532569 6.144571 43 H 10.719461 5.131384 2.764342 4.509974 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611529 2.214947 0.000000 39 H 8.327157 4.663532 2.452277 0.000000 40 H 6.540519 6.331593 4.959713 4.304059 0.000000 41 H 4.107988 4.799468 4.300900 4.958593 2.480097 42 H 2.674049 7.092483 8.497822 10.406793 8.890753 43 H 3.320307 6.076489 7.705881 9.815220 9.060332 41 42 43 41 H 0.000000 42 H 6.525515 0.000000 43 H 6.688738 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169519 0.0584899 0.0554063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4938704714 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= -0.000032 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2140 1846. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 895 532. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000787 0.000000156 0.000000372 2 9 -0.000001179 -0.000001366 0.000000596 3 9 -0.000001194 0.000000048 -0.000000405 4 8 0.000000047 -0.000000038 0.000000054 5 1 0.000000137 -0.000000305 0.000000282 6 7 -0.000000754 0.000000328 -0.000000507 7 7 -0.000001183 0.000000407 -0.000000732 8 7 -0.000000650 0.000000358 -0.000000530 9 7 0.000000361 -0.000000000 0.000000066 10 7 0.000001604 0.000000306 0.000000290 11 6 -0.000001203 0.000000203 -0.000000663 12 6 -0.000000466 0.000000312 -0.000000489 13 6 -0.000000458 0.000000440 -0.000000456 14 6 -0.000000374 -0.000000080 -0.000000061 15 6 -0.000000601 -0.000000485 0.000000143 16 6 -0.000000855 -0.000000783 0.000000125 17 6 -0.000001272 -0.000001046 0.000000278 18 6 -0.000001709 -0.000001217 0.000000104 19 6 -0.000001621 -0.000000212 -0.000000065 20 6 -0.000001136 -0.000000383 -0.000000177 21 6 -0.000000209 0.000000048 0.000000028 22 6 0.000000346 0.000000118 -0.000000007 23 6 0.000001220 0.000000206 0.000000255 24 6 0.000000871 0.000000165 0.000000117 25 6 0.000001037 0.000000152 0.000000215 26 6 0.000001547 0.000000266 0.000000303 27 6 0.000001690 0.000000136 0.000000357 28 6 0.000001350 0.000000214 0.000000175 29 6 0.000000850 0.000000306 0.000000042 30 6 0.000000693 0.000000130 0.000000093 31 6 0.000001397 0.000000415 0.000000622 32 1 -0.000001572 0.000000223 -0.000000748 33 1 -0.000000039 0.000000410 -0.000000317 34 1 -0.000000468 -0.000000725 0.000000373 35 1 -0.000001925 -0.000001290 0.000000277 36 1 -0.000000469 0.000000081 -0.000000265 37 1 0.000001595 0.000000248 0.000000401 38 1 0.000001777 0.000000317 0.000000483 39 1 0.000002035 0.000000332 0.000000540 40 1 0.000000561 0.000000207 0.000000083 41 1 0.000000308 0.000000129 0.000000039 42 1 -0.000000739 0.000000564 -0.000000698 43 1 -0.000000139 0.000000706 -0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 RMS 0.000000726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000062 Search for a local minimum. Step number 173 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 3.55D-11 DEPred=-4.23D-12 R=-8.38D+00 Trust test=-8.38D+00 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-5.10355623D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.21843 0.78157 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 -0.00000 0.00000 -0.00000 3.34601 R2 3.18949 -0.00000 -0.00000 0.00000 -0.00000 3.18949 R3 2.53980 0.00000 0.00000 -0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 -0.00000 0.00000 2.58389 R5 1.82607 -0.00000 -0.00000 0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 -0.00000 0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 -0.00000 0.00000 -0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 0.00000 2.55178 R10 2.49399 0.00000 0.00000 -0.00000 0.00000 2.49399 R11 2.54465 0.00000 -0.00000 0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 -0.00000 0.00000 2.72089 R13 2.53168 -0.00000 -0.00000 0.00000 -0.00000 2.53167 R14 2.53212 -0.00000 -0.00000 0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 -0.00000 0.00000 -0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 -0.00000 0.00000 0.00000 2.05608 R20 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 -0.00000 0.00000 0.00000 2.95861 R22 2.78872 -0.00000 -0.00000 0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 -0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 -0.00000 0.00000 2.63693 R25 2.62059 0.00000 0.00000 -0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 -0.00000 0.00000 2.04770 R27 2.64037 0.00000 0.00000 -0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 -0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 -0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 -0.00000 0.00000 2.58233 R31 2.61501 -0.00000 -0.00000 0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 -0.00000 0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 -0.00000 0.00000 2.64675 R34 2.04386 -0.00000 -0.00000 0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 -0.00000 -0.00000 0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 -0.00000 -0.00000 0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 -0.00000 0.00000 -0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 -0.00000 0.00000 2.70181 R44 2.61688 0.00000 -0.00000 0.00000 -0.00000 2.61688 R45 2.04956 0.00000 -0.00000 0.00000 -0.00000 2.04956 R46 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 A1 1.55455 -0.00000 0.00000 -0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 -0.00000 0.00000 1.90344 A3 1.78706 0.00000 -0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 -0.00000 -0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 -0.00000 0.00000 0.00000 0.00000 1.91591 A6 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A7 2.25520 0.00000 -0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12096 -0.00000 -0.00000 0.00000 -0.00000 2.12096 A12 1.92548 -0.00000 -0.00000 -0.00000 -0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 -0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 -0.00000 -0.00000 0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 -0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 -0.00000 0.00000 0.00000 1.90987 A18 1.92136 -0.00000 0.00000 -0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 -0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 -0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 -0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 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0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D97 3.13885 0.00000 0.00000 -0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 -0.00000 0.00000 -0.00204 D99 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00127 D100 -3.14104 0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14085 0.00000 -0.00000 0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.713627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196439 5.350187 7.723159 2 9 0 -0.349432 7.412048 1.489263 3 9 0 2.971408 10.154755 4.811136 4 8 0 2.745306 5.923762 5.047992 5 1 0 1.798617 5.737171 4.995728 6 7 0 5.143333 6.097605 1.608031 7 7 0 4.904028 8.155713 2.515014 8 7 0 4.750548 7.200102 3.456648 9 7 0 1.891738 7.720058 8.748354 10 7 0 -0.117099 9.163169 15.934888 11 6 0 5.137810 7.444167 1.428360 12 6 0 4.891386 5.983089 2.897811 13 6 0 4.430255 7.545448 4.817263 14 6 0 2.935060 7.315246 5.140263 15 6 0 2.024677 8.095441 4.133444 16 6 0 1.202129 7.392423 3.247961 17 6 0 0.435220 8.101055 2.335391 18 6 0 0.406705 9.497958 2.326264 19 6 0 1.253130 10.175422 3.178919 20 6 0 2.059727 9.487344 4.041067 21 6 0 2.584425 7.837525 6.475200 22 6 0 2.216600 7.116234 7.597410 23 6 0 1.753631 5.498227 9.345097 24 6 0 1.639253 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062254 6.429264 12.132882 27 6 0 0.706641 6.900058 13.386423 28 6 0 0.548779 8.276650 13.592383 29 6 0 0.751070 9.173224 12.534586 30 6 0 1.105975 8.692031 11.285526 31 6 0 0.181532 8.766091 14.884558 32 1 0 5.317193 7.915500 0.471508 33 1 0 4.802881 5.067296 3.464004 34 1 0 1.185816 6.309777 3.205631 35 1 0 -0.324348 9.998867 1.692545 36 1 0 2.602152 8.914917 6.603878 37 1 0 1.589010 4.616060 9.948804 38 1 0 1.185115 5.360344 11.995481 39 1 0 0.551933 6.208746 14.207484 40 1 0 0.628559 10.238485 12.697435 41 1 0 1.264161 9.377131 10.460257 42 1 0 4.686270 8.593304 4.959631 43 1 0 5.020465 6.926665 5.497964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042314 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783325 4.440115 4.574337 0.966317 0.000000 6 N 6.829173 5.649100 5.606925 4.196914 4.774257 7 N 6.505904 5.404076 3.606017 4.007201 4.652619 8 N 5.305541 5.470404 3.705395 2.860492 3.636321 9 N 2.600030 7.603427 4.753432 4.200944 4.245317 10 N 9.344720 14.553229 11.587061 11.713737 11.622076 11 C 7.256784 5.487674 4.846004 4.597547 5.175921 12 C 5.563029 5.611783 4.974930 3.038496 3.745258 13 C 4.272392 5.825700 2.989441 2.349926 3.198005 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522386 3.618717 2.365658 2.464121 2.521125 16 C 5.018643 2.345366 3.633778 2.788992 2.479989 17 C 6.300572 1.344003 4.096247 4.175561 3.811062 18 C 7.038013 2.371358 3.630932 5.064755 4.817362 19 C 6.694986 3.613776 2.370029 4.878179 4.826636 20 C 5.540087 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800700 2.878962 2.392759 2.686600 22 C 1.770634 6.631854 4.191141 2.863748 2.974101 23 C 1.687803 8.354622 6.612339 4.430532 4.356160 24 C 2.559170 8.494018 6.076749 4.895023 4.861295 25 C 3.990339 9.714184 7.079218 6.353917 6.296956 26 C 4.679363 10.781713 8.433986 7.299580 7.208342 27 C 6.057570 11.954908 9.447633 8.639371 8.540988 28 C 6.762156 12.167162 9.300898 9.130576 9.050609 29 C 6.313045 11.238862 8.095986 8.401493 8.350940 30 C 5.004747 9.986157 6.894717 7.018372 6.983731 31 C 8.186201 13.474023 10.544460 10.555084 10.467965 32 H 8.300986 5.779267 5.417503 5.614786 6.131399 33 H 5.001396 5.995314 5.572369 2.734257 3.438097 34 H 4.727603 2.553019 4.533193 2.444445 1.976828 35 H 8.020780 2.594916 4.540035 6.106414 5.794830 36 H 3.758284 6.093419 2.210763 3.374654 3.651012 37 H 2.421034 9.118055 7.680091 5.202409 5.082695 38 H 4.390401 10.814109 8.819979 7.142775 7.036685 39 H 6.744479 12.806777 10.474550 9.422759 9.307688 40 H 7.148226 11.600359 8.227373 9.033904 8.997064 41 H 4.957533 9.324375 5.952475 6.588791 6.587567 42 H 4.934993 6.228733 2.323990 3.301757 4.061692 43 H 3.925799 6.718711 3.884705 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936728 6.036994 0.000000 10 N 15.566909 14.363833 13.537137 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524445 12 C 1.319137 2.206125 1.346571 6.800280 14.323520 13 C 3.592200 2.428422 1.439835 4.682737 12.120109 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482753 3.303575 2.947890 4.632059 12.041650 16 C 4.460831 3.850179 3.559749 5.553128 12.877656 17 C 5.168094 4.472750 4.548735 6.587312 13.652086 18 C 5.874854 4.697144 5.042508 6.827114 13.622815 19 C 5.850637 4.224813 4.600173 6.120068 12.869224 20 C 5.188316 3.491722 3.579601 5.030911 12.095728 21 C 5.767553 4.600530 3.769623 2.379252 9.926795 22 C 6.743592 5.842391 4.855289 1.339705 8.896608 23 C 8.468266 7.977297 6.822882 2.304714 7.768962 24 C 8.874416 8.025367 7.009406 1.339942 6.856458 25 C 10.296606 9.332821 8.372382 2.436479 5.385724 26 C 11.293259 10.499678 9.459109 3.716077 4.829116 27 C 12.611847 11.721017 10.725839 4.856804 3.506407 28 C 13.018558 11.903399 11.024832 5.057465 2.591648 29 C 12.171320 10.893769 10.114247 4.212882 3.509397 30 C 10.802093 9.572602 8.763566 2.828320 4.830575 31 C 14.422429 13.254439 12.406666 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590618 14.018035 34 H 4.273088 4.208269 3.682798 5.762724 13.110050 35 H 6.717330 5.604425 6.058029 7.738763 14.268346 36 H 6.273224 4.753297 4.178667 2.555612 9.722330 37 H 9.186767 8.875794 7.669464 3.341785 7.708451 38 H 11.140474 10.560476 9.434441 4.075709 5.628158 39 H 13.410426 12.627163 11.584110 5.820760 3.487140 40 H 12.669055 11.238294 10.564786 4.851117 3.491907 41 H 10.206134 8.824249 8.120646 2.463810 5.650243 42 H 4.203646 2.493001 2.050390 4.788151 11.993889 43 H 3.979198 3.228329 2.077160 4.580768 11.845923 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175312 3.769196 2.560646 1.565626 0.000000 16 C 4.336266 3.964776 3.592621 2.567064 1.398178 17 C 4.834103 4.965834 4.735894 3.838490 2.399874 18 C 5.235231 5.726547 5.119212 4.367540 2.801926 19 C 5.061121 5.558019 4.437911 3.854395 2.415103 20 C 4.524976 4.648132 3.161146 2.586977 1.395405 21 C 5.669666 4.643137 2.498230 1.475729 2.421500 22 C 6.833607 5.524920 3.579624 2.567754 3.604822 23 C 8.826895 7.186662 5.644175 4.730535 5.829263 24 C 9.026532 7.612849 5.691734 4.790218 5.745888 25 C 10.389373 9.037843 7.010300 6.158538 7.019354 26 C 11.498999 10.007391 8.130657 7.293085 8.227601 27 C 12.764270 11.329780 9.365486 8.552039 9.422514 28 C 13.027497 11.768285 9.623057 8.834985 9.575105 29 C 12.065712 10.962966 8.703054 7.930820 8.565214 30 C 10.722713 9.592782 7.362330 6.557845 7.235482 31 C 14.400745 13.176113 10.995092 10.229279 10.928559 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369255 4.163679 34 H 4.479262 3.732657 3.827613 2.795286 2.180165 35 H 6.035847 6.692012 6.195916 5.450901 3.885735 36 H 5.947997 5.250824 2.899897 2.193614 2.666095 37 H 9.653504 7.905123 6.556424 5.676224 6.790752 38 H 11.473019 9.843367 8.175110 7.340161 8.366436 39 H 13.633141 12.115712 10.247165 9.440240 10.354461 40 H 12.455264 11.502727 9.154368 8.424732 8.937769 41 H 10.015822 9.048032 6.724775 5.945217 6.499975 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784322 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366509 0.000000 21 C 3.538917 4.671889 4.971235 4.254830 2.987008 22 C 4.474723 5.641988 6.060801 5.459850 4.277189 23 C 6.408370 7.592687 8.189998 7.755539 6.643755 24 C 6.517569 7.594734 7.959699 7.358786 6.286148 25 C 7.820594 8.806849 9.050467 8.391020 7.397357 26 C 8.938069 9.958859 10.296426 9.707913 8.707713 27 C 10.162497 11.119414 11.365129 10.734048 9.790841 28 C 10.402682 11.258933 11.333014 10.608565 9.745582 29 C 9.466580 10.260258 10.219290 9.422578 8.599484 30 C 8.142523 8.994669 9.022575 8.242522 7.350125 31 C 11.761760 12.569336 12.581617 11.838772 11.028559 32 H 4.991598 5.228972 5.482443 5.380885 5.081686 33 H 4.291655 5.436352 6.344413 6.226953 5.233996 34 H 1.083596 2.128236 3.397764 3.866323 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385414 36 H 3.942111 4.855713 4.843336 3.890896 2.681399 37 H 7.263551 8.452247 9.128740 8.766451 7.671528 38 H 8.980465 10.069319 10.546067 10.045962 9.003876 39 H 11.042418 12.022522 12.328965 11.741185 10.787895 40 H 9.885424 10.581962 10.399941 9.539193 8.805973 41 H 7.480651 8.266133 8.179955 7.324976 6.469241 42 H 4.063394 5.019996 5.105653 4.178574 2.922635 43 H 4.456359 5.692585 6.161007 5.488643 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730216 3.019367 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421082 30 C 5.104432 4.161588 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596849 7.812233 9.863202 10.017687 11.360722 33 H 4.654355 5.288860 6.638590 7.237684 8.683232 34 H 3.870427 4.582643 6.218848 6.559056 7.926910 35 H 6.000513 7.045100 9.117857 8.853721 9.880137 36 H 1.085194 2.090698 4.461842 3.871138 4.926575 37 H 4.840931 3.489096 1.081564 2.236269 2.941248 38 H 6.210313 4.846663 2.714177 2.746279 2.166531 39 H 8.159176 6.876607 5.058826 4.653252 3.404733 40 H 6.950268 6.187130 5.913882 4.624603 3.405423 41 H 4.471483 3.770237 4.065595 2.666618 2.148207 42 H 2.699242 3.903701 6.116550 5.923464 7.116789 43 H 2.778299 3.507886 5.245290 5.415553 6.729252 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502042 13.750757 13.965154 12.959522 11.631007 33 H 9.539218 10.890022 11.444710 10.749478 9.379872 34 H 8.928906 10.209141 10.590515 9.768201 8.424144 35 H 11.120493 12.141348 12.055477 10.926485 9.786671 36 H 6.254570 7.324993 7.311834 6.218241 4.919964 37 H 2.887106 4.220480 5.268554 5.306238 4.316676 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322986 9.471819 9.578283 8.555820 7.269471 43 H 7.741897 8.990971 9.345482 8.531636 7.206636 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863398 4.163150 0.000000 34 H 11.976619 5.207883 3.833233 0.000000 35 H 13.259143 6.136638 7.331230 4.263732 0.000000 36 H 8.628511 6.780579 5.431962 4.510083 5.818981 37 H 6.600411 10.705362 7.251566 6.964311 10.039988 38 H 4.577451 12.506192 9.271472 8.840978 11.399337 39 H 2.671262 14.638912 11.610160 11.020562 13.105594 40 H 2.674189 13.298602 11.376396 10.287838 11.048667 41 H 4.595639 10.878352 8.946775 7.876827 8.932116 42 H 10.900766 4.582655 3.831870 4.532570 6.144571 43 H 10.719464 5.131384 2.764343 4.509975 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611533 2.214944 0.000000 39 H 8.327159 4.663532 2.452277 0.000000 40 H 6.540514 6.331596 4.959713 4.304059 0.000000 41 H 4.107982 4.799470 4.300900 4.958593 2.480097 42 H 2.674048 7.092485 8.497841 10.406808 8.890739 43 H 3.320306 6.076492 7.705906 9.815239 9.060318 41 42 43 41 H 0.000000 42 H 6.525497 0.000000 43 H 6.688719 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169518 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4939455928 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.chk" B after Tr= 0.000025 -0.000015 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2524 1420. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2495 1709. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000825 0.000000129 0.000000323 2 9 -0.000001203 -0.000001373 0.000000569 3 9 -0.000001231 0.000000017 -0.000000454 4 8 0.000000038 -0.000000038 0.000000052 5 1 0.000000139 -0.000000316 0.000000285 6 7 -0.000000754 0.000000289 -0.000000521 7 7 -0.000001177 0.000000328 -0.000000683 8 7 -0.000000666 0.000000371 -0.000000550 9 7 0.000000382 0.000000015 0.000000050 10 7 0.000001597 0.000000322 0.000000331 11 6 -0.000001208 0.000000266 -0.000000673 12 6 -0.000000457 0.000000364 -0.000000432 13 6 -0.000000444 0.000000449 -0.000000484 14 6 -0.000000351 -0.000000004 -0.000000076 15 6 -0.000000706 -0.000000397 0.000000054 16 6 -0.000000784 -0.000000721 0.000000219 17 6 -0.000001237 -0.000001099 0.000000319 18 6 -0.000001702 -0.000001181 0.000000089 19 6 -0.000001563 -0.000000248 -0.000000025 20 6 -0.000001152 -0.000000477 -0.000000138 21 6 -0.000000210 0.000000056 -0.000000019 22 6 0.000000321 0.000000153 -0.000000015 23 6 0.000001186 0.000000180 0.000000281 24 6 0.000000878 0.000000193 0.000000140 25 6 0.000001034 0.000000173 0.000000228 26 6 0.000001545 0.000000262 0.000000354 27 6 0.000001691 0.000000261 0.000000395 28 6 0.000001329 0.000000255 0.000000260 29 6 0.000000817 0.000000221 0.000000123 30 6 0.000000669 0.000000160 0.000000119 31 6 0.000001457 0.000000320 0.000000376 32 1 -0.000001566 0.000000220 -0.000000761 33 1 -0.000000039 0.000000407 -0.000000327 34 1 -0.000000470 -0.000000707 0.000000363 35 1 -0.000001934 -0.000001285 0.000000269 36 1 -0.000000460 0.000000051 -0.000000261 37 1 0.000001584 0.000000214 0.000000430 38 1 0.000001815 0.000000298 0.000000478 39 1 0.000002071 0.000000336 0.000000524 40 1 0.000000538 0.000000186 0.000000059 41 1 0.000000279 0.000000123 0.000000021 42 1 -0.000000742 0.000000525 -0.000000695 43 1 -0.000000139 0.000000702 -0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000725 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 174 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -3.46D-11 DEPred=-1.71D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00103 0.00317 0.00400 0.00474 0.00644 Eigenvalues --- 0.01159 0.01516 0.01585 0.01697 0.01805 Eigenvalues --- 0.01835 0.01851 0.01989 0.02062 0.02075 Eigenvalues --- 0.02100 0.02120 0.02139 0.02149 0.02181 Eigenvalues --- 0.02192 0.02200 0.02212 0.02227 0.02384 Eigenvalues --- 0.02430 0.02489 0.02493 0.02507 0.02539 Eigenvalues --- 0.02674 0.03554 0.04396 0.04834 0.05056 Eigenvalues --- 0.05535 0.06315 0.06657 0.07146 0.07352 Eigenvalues --- 0.07767 0.08388 0.09370 0.12068 0.12755 Eigenvalues --- 0.15279 0.15753 0.15850 0.15957 0.15962 Eigenvalues --- 0.15995 0.16006 0.16012 0.16049 0.16156 Eigenvalues --- 0.16246 0.16473 0.18922 0.21080 0.22041 Eigenvalues --- 0.22670 0.22975 0.23047 0.23605 0.23737 Eigenvalues --- 0.23885 0.24322 0.24801 0.24823 0.24958 Eigenvalues --- 0.25066 0.25274 0.25761 0.25898 0.26379 Eigenvalues --- 0.27527 0.29123 0.32283 0.33808 0.34302 Eigenvalues --- 0.34373 0.34760 0.34981 0.35231 0.35339 Eigenvalues --- 0.35370 0.35404 0.35452 0.35584 0.35798 Eigenvalues --- 0.35837 0.36012 0.36244 0.36664 0.40178 Eigenvalues --- 0.40801 0.40953 0.41495 0.42065 0.42500 Eigenvalues --- 0.43414 0.44373 0.44826 0.45638 0.46062 Eigenvalues --- 0.46500 0.46661 0.46809 0.47539 0.49021 Eigenvalues --- 0.49589 0.51081 0.51717 0.52400 0.52557 Eigenvalues --- 0.53767 0.54379 0.55270 0.56167 0.57079 Eigenvalues --- 0.60175 0.67404 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-8.09016453D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03210105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18949 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 0.00000 0.00000 0.00000 0.00000 2.49281 R9 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 -0.00000 0.00000 -0.00000 -0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 0.00000 0.00000 2.92324 R19 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 -0.00000 0.00000 -0.00000 -0.00000 2.95860 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 -0.00000 0.00000 -0.00000 -0.00000 2.77976 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R38 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R41 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 0.00000 0.00000 0.00000 0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A4 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 -0.00000 0.00000 -0.00000 -0.00000 2.25520 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01112 -0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 -0.00000 0.00000 -0.00000 -0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 -0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 -0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 -0.00000 0.00000 -0.00000 -0.00000 1.93222 A25 1.94537 0.00000 0.00000 -0.00000 -0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 -0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 -0.00000 0.00000 -0.00000 -0.00000 2.22973 A44 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 0.00000 0.00000 0.00000 0.00000 1.96684 A47 2.19015 -0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94745 A50 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 -0.00000 0.00000 -0.00000 -0.00000 2.23577 A52 1.99783 0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A54 2.18911 -0.00000 0.00000 -0.00000 -0.00000 2.18911 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 -0.00000 0.00000 0.00000 0.00000 2.09611 A65 2.09235 0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 0.00000 0.00000 -0.00000 -0.00000 2.09472 A67 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A70 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D2 3.08332 -0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D9 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D10 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D11 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10613 -0.00000 0.00000 -0.00000 -0.00000 -3.10613 D14 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D15 -3.13328 0.00000 0.00000 -0.00000 -0.00000 -3.13328 D16 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D17 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D18 3.10391 0.00000 0.00000 0.00000 0.00000 3.10391 D19 -0.03817 -0.00000 0.00000 0.00000 0.00000 -0.03817 D20 1.78261 -0.00000 0.00000 0.00000 0.00000 1.78261 D21 -0.33255 -0.00000 0.00000 0.00000 0.00000 -0.33255 D22 -2.41130 -0.00000 0.00000 0.00000 0.00000 -2.41130 D23 -1.31030 0.00000 0.00000 0.00000 0.00000 -1.31030 D24 2.85773 0.00000 0.00000 0.00000 0.00000 2.85773 D25 0.77898 0.00000 0.00000 0.00000 0.00000 0.77898 D26 0.00948 0.00000 0.00000 -0.00000 -0.00000 0.00948 D27 -3.08130 0.00000 0.00000 -0.00000 -0.00000 -3.08130 D28 -0.00991 0.00000 0.00000 0.00000 0.00000 -0.00991 D29 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 -0.00000 -0.00000 1.14578 D31 -0.96697 -0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 0.00000 0.00000 -0.00000 -0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 0.00000 0.00000 -0.00000 -0.00000 -0.92082 D36 -0.95883 -0.00000 0.00000 -0.00000 -0.00000 -0.95883 D37 -3.07158 -0.00000 0.00000 -0.00000 -0.00000 -3.07158 D38 1.16781 0.00000 0.00000 -0.00000 -0.00000 1.16781 D39 -0.04701 0.00000 0.00000 -0.00000 -0.00000 -0.04701 D40 -3.12787 -0.00000 0.00000 -0.00000 -0.00000 -3.12787 D41 1.99656 0.00000 0.00000 0.00000 0.00000 1.99656 D42 -1.08430 -0.00000 0.00000 0.00000 0.00000 -1.08430 D43 -2.17980 -0.00000 0.00000 -0.00000 -0.00000 -2.17980 D44 1.02253 -0.00000 0.00000 -0.00000 -0.00000 1.02253 D45 0.09483 0.00000 0.00000 -0.00000 -0.00000 0.09483 D46 -3.03372 0.00000 0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96087 -0.00000 0.00000 -0.00000 -0.00000 -1.96087 D48 1.19377 -0.00000 0.00000 -0.00000 -0.00000 1.19377 D49 2.22411 0.00000 0.00000 -0.00000 -0.00000 2.22411 D50 -0.90444 0.00000 0.00000 -0.00000 -0.00000 -0.90444 D51 -3.10619 -0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 -0.00000 0.00000 0.00000 0.00000 -0.03186 D53 -0.02331 -0.00000 0.00000 0.00000 0.00000 -0.02331 D54 3.05102 0.00000 0.00000 0.00000 0.00000 3.05102 D55 0.06023 -0.00000 0.00000 -0.00000 -0.00000 0.06023 D56 -3.12382 0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 -0.00000 0.00000 -0.00000 -0.00000 -3.02156 D58 0.07757 0.00000 0.00000 -0.00000 -0.00000 0.07757 D59 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D60 -0.06255 0.00000 0.00000 0.00000 0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 -0.00000 -0.00000 -3.10828 D64 0.09826 0.00000 0.00000 -0.00000 -0.00000 0.09826 D65 0.09524 -0.00000 0.00000 -0.00000 -0.00000 0.09524 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 0.00000 0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08472 D72 -3.11445 0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 -0.00000 0.00000 -0.00000 -0.00000 0.00586 D76 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 -0.00000 -0.00000 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 -3.08218 0.00000 0.00000 0.00000 0.00000 -3.08218 D80 0.05959 0.00000 0.00000 0.00000 0.00000 0.05959 D81 0.07058 -0.00000 0.00000 0.00000 0.00000 0.07058 D82 -3.07083 -0.00000 0.00000 0.00000 0.00000 -3.07083 D83 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13885 D84 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00802 D85 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00257 D86 -3.13375 -0.00000 0.00000 -0.00000 -0.00000 -3.13375 D87 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D88 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D90 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 0.00000 0.00000 0.00000 0.00000 3.13548 D94 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D96 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00127 0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 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=-5.322069D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7706 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6878 -DE/DX = 0.0 ! ! R3 R(2,17) 1.344 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3673 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9663 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4074 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3585 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3191 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3503 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3198 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3466 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4398 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3397 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3399 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1619 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0816 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5469 -DE/DX = 0.0 ! ! R19 R(13,42) 1.088 -DE/DX = 0.0 ! ! R20 R(13,43) 1.093 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5656 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4757 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3982 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3954 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3868 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0836 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3972 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3793 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0895 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3665 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3838 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0852 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4006 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0816 -DE/DX = 0.0 ! ! R35 R(24,25) 1.471 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4009 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4015 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3855 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0847 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4008 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0844 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4013 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4297 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3848 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0846 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0842 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0689 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.0593 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3911 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2836 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7738 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.9646 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.2137 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1884 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2286 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2478 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5223 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3216 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9898 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6886 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.1255 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5959 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.4276 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.0861 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9181 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.675 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.2934 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.8473 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1594 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.7081 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.4614 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.4977 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.92 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.6712 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3202 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.0233 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.4094 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.4584 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.3715 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7693 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.7671 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.3266 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.5001 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.0617 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.3267 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.7976 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.2057 -DE/DX = 0.0 ! ! A42 A(15,20,19) 121.9519 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.7542 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0488 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1932 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6917 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.4863 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.7507 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.5809 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3173 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.1003 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.4673 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.1033 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4267 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6427 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1966 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.1607 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6394 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7688 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5912 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7281 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.334 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9378 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.0981 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8831 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0188 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7055 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9183 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3762 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.668 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.0407 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2912 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9649 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9895 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.2981 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.6612 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.018 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.5694 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -164.4286 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -44.1247 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.1773 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1484 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.735 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.3111 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7183 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2649 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -177.9684 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.071 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5235 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3827 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.6452 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 177.841 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -2.1869 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.1359 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.0536 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.1572 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.0746 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.7359 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.6324 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.543 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.5455 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5677 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9947 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.6484 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.4034 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -172.5039 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.6067 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.3415 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -52.759 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.937 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -175.9888 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.9107 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.6937 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.2138 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.3945 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.1256 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.8935 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.5864 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.4332 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.8191 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -112.3498 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 68.3979 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 127.432 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.8204 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -177.9713 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.8254 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.3356 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.8103 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.451 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -178.9816 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.1228 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.4445 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.9162 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.5837 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.617 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.8829 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.0911 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.6301 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.4567 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -170.8221 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.3414 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.7562 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.9253 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.5846 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.8543 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.4451 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.8816 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.8191 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.3355 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7271 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.2118 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.1798 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.596 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.4141 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 4.0441 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -175.9458 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.843 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4593 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.147 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5508 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8597 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0767 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1304 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9331 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0545 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9535 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6497 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2492 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0562 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.984 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8432 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1166 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0725 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9684 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9677 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0086 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0217 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9574 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9373 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196439 5.350187 7.723159 2 9 0 -0.349432 7.412048 1.489263 3 9 0 2.971408 10.154755 4.811136 4 8 0 2.745306 5.923762 5.047992 5 1 0 1.798617 5.737171 4.995728 6 7 0 5.143333 6.097605 1.608031 7 7 0 4.904028 8.155713 2.515014 8 7 0 4.750548 7.200102 3.456648 9 7 0 1.891738 7.720058 8.748354 10 7 0 -0.117099 9.163169 15.934888 11 6 0 5.137810 7.444167 1.428360 12 6 0 4.891386 5.983089 2.897811 13 6 0 4.430255 7.545448 4.817263 14 6 0 2.935060 7.315246 5.140263 15 6 0 2.024677 8.095441 4.133444 16 6 0 1.202129 7.392423 3.247961 17 6 0 0.435220 8.101055 2.335391 18 6 0 0.406705 9.497958 2.326264 19 6 0 1.253130 10.175422 3.178919 20 6 0 2.059727 9.487344 4.041067 21 6 0 2.584425 7.837525 6.475200 22 6 0 2.216600 7.116234 7.597410 23 6 0 1.753631 5.498227 9.345097 24 6 0 1.639253 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062254 6.429264 12.132882 27 6 0 0.706641 6.900058 13.386423 28 6 0 0.548779 8.276650 13.592383 29 6 0 0.751070 9.173224 12.534586 30 6 0 1.105975 8.692031 11.285526 31 6 0 0.181532 8.766091 14.884558 32 1 0 5.317193 7.915500 0.471508 33 1 0 4.802881 5.067296 3.464004 34 1 0 1.185816 6.309777 3.205631 35 1 0 -0.324348 9.998867 1.692545 36 1 0 2.602152 8.914917 6.603878 37 1 0 1.589010 4.616060 9.948804 38 1 0 1.185115 5.360344 11.995481 39 1 0 0.551933 6.208746 14.207484 40 1 0 0.628559 10.238485 12.697435 41 1 0 1.264161 9.377131 10.460257 42 1 0 4.686270 8.593304 4.959631 43 1 0 5.020465 6.926665 5.497964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042314 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783325 4.440115 4.574337 0.966317 0.000000 6 N 6.829173 5.649100 5.606925 4.196914 4.774257 7 N 6.505904 5.404076 3.606017 4.007201 4.652619 8 N 5.305541 5.470404 3.705395 2.860492 3.636321 9 N 2.600030 7.603427 4.753432 4.200944 4.245317 10 N 9.344720 14.553229 11.587061 11.713737 11.622076 11 C 7.256784 5.487674 4.846004 4.597547 5.175921 12 C 5.563029 5.611783 4.974930 3.038496 3.745258 13 C 4.272392 5.825700 2.989441 2.349926 3.198005 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522386 3.618717 2.365658 2.464121 2.521125 16 C 5.018643 2.345366 3.633778 2.788992 2.479989 17 C 6.300572 1.344003 4.096247 4.175561 3.811062 18 C 7.038013 2.371358 3.630932 5.064755 4.817362 19 C 6.694986 3.613776 2.370029 4.878179 4.826636 20 C 5.540087 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800700 2.878962 2.392759 2.686600 22 C 1.770634 6.631854 4.191141 2.863748 2.974101 23 C 1.687803 8.354622 6.612339 4.430532 4.356160 24 C 2.559170 8.494018 6.076749 4.895023 4.861295 25 C 3.990339 9.714184 7.079218 6.353917 6.296956 26 C 4.679363 10.781713 8.433986 7.299580 7.208342 27 C 6.057570 11.954908 9.447633 8.639371 8.540988 28 C 6.762156 12.167162 9.300898 9.130576 9.050609 29 C 6.313045 11.238862 8.095986 8.401493 8.350940 30 C 5.004747 9.986157 6.894717 7.018372 6.983731 31 C 8.186201 13.474023 10.544460 10.555084 10.467965 32 H 8.300986 5.779267 5.417503 5.614786 6.131399 33 H 5.001396 5.995314 5.572369 2.734257 3.438097 34 H 4.727603 2.553019 4.533193 2.444445 1.976828 35 H 8.020780 2.594916 4.540035 6.106414 5.794830 36 H 3.758284 6.093419 2.210763 3.374654 3.651012 37 H 2.421034 9.118055 7.680091 5.202409 5.082695 38 H 4.390401 10.814109 8.819979 7.142775 7.036685 39 H 6.744479 12.806777 10.474550 9.422759 9.307688 40 H 7.148226 11.600359 8.227373 9.033904 8.997064 41 H 4.957533 9.324375 5.952475 6.588791 6.587567 42 H 4.934993 6.228733 2.323990 3.301757 4.061692 43 H 3.925799 6.718711 3.884705 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936728 6.036994 0.000000 10 N 15.566909 14.363833 13.537137 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524445 12 C 1.319137 2.206125 1.346571 6.800280 14.323520 13 C 3.592200 2.428422 1.439835 4.682737 12.120109 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482753 3.303575 2.947890 4.632059 12.041650 16 C 4.460831 3.850179 3.559749 5.553128 12.877656 17 C 5.168094 4.472750 4.548735 6.587312 13.652086 18 C 5.874854 4.697144 5.042508 6.827114 13.622815 19 C 5.850637 4.224813 4.600173 6.120068 12.869224 20 C 5.188316 3.491722 3.579601 5.030911 12.095728 21 C 5.767553 4.600530 3.769623 2.379252 9.926795 22 C 6.743592 5.842391 4.855289 1.339705 8.896608 23 C 8.468266 7.977297 6.822882 2.304714 7.768962 24 C 8.874416 8.025367 7.009406 1.339942 6.856458 25 C 10.296606 9.332821 8.372382 2.436479 5.385724 26 C 11.293259 10.499678 9.459109 3.716077 4.829116 27 C 12.611847 11.721017 10.725839 4.856804 3.506407 28 C 13.018558 11.903399 11.024832 5.057465 2.591648 29 C 12.171320 10.893769 10.114247 4.212882 3.509397 30 C 10.802093 9.572602 8.763566 2.828320 4.830575 31 C 14.422429 13.254439 12.406666 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590618 14.018035 34 H 4.273088 4.208269 3.682798 5.762724 13.110050 35 H 6.717330 5.604425 6.058029 7.738763 14.268346 36 H 6.273224 4.753297 4.178667 2.555612 9.722330 37 H 9.186767 8.875794 7.669464 3.341785 7.708451 38 H 11.140474 10.560476 9.434441 4.075709 5.628158 39 H 13.410426 12.627163 11.584110 5.820760 3.487140 40 H 12.669055 11.238294 10.564786 4.851117 3.491907 41 H 10.206134 8.824249 8.120646 2.463810 5.650243 42 H 4.203646 2.493001 2.050390 4.788151 11.993889 43 H 3.979198 3.228329 2.077160 4.580768 11.845923 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175312 3.769196 2.560646 1.565626 0.000000 16 C 4.336266 3.964776 3.592621 2.567064 1.398178 17 C 4.834103 4.965834 4.735894 3.838490 2.399874 18 C 5.235231 5.726547 5.119212 4.367540 2.801926 19 C 5.061121 5.558019 4.437911 3.854395 2.415103 20 C 4.524976 4.648132 3.161146 2.586977 1.395405 21 C 5.669666 4.643137 2.498230 1.475729 2.421500 22 C 6.833607 5.524920 3.579624 2.567754 3.604822 23 C 8.826895 7.186662 5.644175 4.730535 5.829263 24 C 9.026532 7.612849 5.691734 4.790218 5.745888 25 C 10.389373 9.037843 7.010300 6.158538 7.019354 26 C 11.498999 10.007391 8.130657 7.293085 8.227601 27 C 12.764270 11.329780 9.365486 8.552039 9.422514 28 C 13.027497 11.768285 9.623057 8.834985 9.575105 29 C 12.065712 10.962966 8.703054 7.930820 8.565214 30 C 10.722713 9.592782 7.362330 6.557845 7.235482 31 C 14.400745 13.176113 10.995092 10.229279 10.928559 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369255 4.163679 34 H 4.479262 3.732657 3.827613 2.795286 2.180165 35 H 6.035847 6.692012 6.195916 5.450901 3.885735 36 H 5.947997 5.250824 2.899897 2.193614 2.666095 37 H 9.653504 7.905123 6.556424 5.676224 6.790752 38 H 11.473019 9.843367 8.175110 7.340161 8.366436 39 H 13.633141 12.115712 10.247165 9.440240 10.354461 40 H 12.455264 11.502727 9.154368 8.424732 8.937769 41 H 10.015822 9.048032 6.724775 5.945217 6.499975 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784322 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366509 0.000000 21 C 3.538917 4.671889 4.971235 4.254830 2.987008 22 C 4.474723 5.641988 6.060801 5.459850 4.277189 23 C 6.408370 7.592687 8.189998 7.755539 6.643755 24 C 6.517569 7.594734 7.959699 7.358786 6.286148 25 C 7.820594 8.806849 9.050467 8.391020 7.397357 26 C 8.938069 9.958859 10.296426 9.707913 8.707713 27 C 10.162497 11.119414 11.365129 10.734048 9.790841 28 C 10.402682 11.258933 11.333014 10.608565 9.745582 29 C 9.466580 10.260258 10.219290 9.422578 8.599484 30 C 8.142523 8.994669 9.022575 8.242522 7.350125 31 C 11.761760 12.569336 12.581617 11.838772 11.028559 32 H 4.991598 5.228972 5.482443 5.380885 5.081686 33 H 4.291655 5.436352 6.344413 6.226953 5.233996 34 H 1.083596 2.128236 3.397764 3.866323 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385414 36 H 3.942111 4.855713 4.843336 3.890896 2.681399 37 H 7.263551 8.452247 9.128740 8.766451 7.671528 38 H 8.980465 10.069319 10.546067 10.045962 9.003876 39 H 11.042418 12.022522 12.328965 11.741185 10.787895 40 H 9.885424 10.581962 10.399941 9.539193 8.805973 41 H 7.480651 8.266133 8.179955 7.324976 6.469241 42 H 4.063394 5.019996 5.105653 4.178574 2.922635 43 H 4.456359 5.692585 6.161007 5.488643 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730216 3.019367 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421082 30 C 5.104432 4.161588 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596849 7.812233 9.863202 10.017687 11.360722 33 H 4.654355 5.288860 6.638590 7.237684 8.683232 34 H 3.870427 4.582643 6.218848 6.559056 7.926910 35 H 6.000513 7.045100 9.117857 8.853721 9.880137 36 H 1.085194 2.090698 4.461842 3.871138 4.926575 37 H 4.840931 3.489096 1.081564 2.236269 2.941248 38 H 6.210313 4.846663 2.714177 2.746279 2.166531 39 H 8.159176 6.876607 5.058826 4.653252 3.404733 40 H 6.950268 6.187130 5.913882 4.624603 3.405423 41 H 4.471483 3.770237 4.065595 2.666618 2.148207 42 H 2.699242 3.903701 6.116550 5.923464 7.116789 43 H 2.778299 3.507886 5.245290 5.415553 6.729252 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502042 13.750757 13.965154 12.959522 11.631007 33 H 9.539218 10.890022 11.444710 10.749478 9.379872 34 H 8.928906 10.209141 10.590515 9.768201 8.424144 35 H 11.120493 12.141348 12.055477 10.926485 9.786671 36 H 6.254570 7.324993 7.311834 6.218241 4.919964 37 H 2.887106 4.220480 5.268554 5.306238 4.316676 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322986 9.471819 9.578283 8.555820 7.269471 43 H 7.741897 8.990971 9.345482 8.531636 7.206636 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863398 4.163150 0.000000 34 H 11.976619 5.207883 3.833233 0.000000 35 H 13.259143 6.136638 7.331230 4.263732 0.000000 36 H 8.628511 6.780579 5.431962 4.510083 5.818981 37 H 6.600411 10.705362 7.251566 6.964311 10.039988 38 H 4.577451 12.506192 9.271472 8.840978 11.399337 39 H 2.671262 14.638912 11.610160 11.020562 13.105594 40 H 2.674189 13.298602 11.376396 10.287838 11.048667 41 H 4.595639 10.878352 8.946775 7.876827 8.932116 42 H 10.900766 4.582655 3.831870 4.532570 6.144571 43 H 10.719464 5.131384 2.764343 4.509975 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611533 2.214944 0.000000 39 H 8.327159 4.663532 2.452277 0.000000 40 H 6.540514 6.331596 4.959713 4.304059 0.000000 41 H 4.107982 4.799470 4.300900 4.958593 2.480097 42 H 2.674048 7.092485 8.497841 10.406808 8.890739 43 H 3.320306 6.076492 7.705906 9.815239 9.060318 41 42 43 41 H 0.000000 42 H 6.525497 0.000000 43 H 6.688719 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169518 0.0584899 0.0554064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11808 -24.79668 -24.79433 -19.27433 -14.49817 Alpha occ. eigenvalues -- -14.44029 -14.42787 -14.41351 -14.39611 -10.35278 Alpha occ. eigenvalues -- -10.34189 -10.32565 -10.32085 -10.31877 -10.31783 Alpha occ. eigenvalues -- -10.30553 -10.30403 -10.30111 -10.29973 -10.29233 Alpha occ. eigenvalues -- -10.28746 -10.28278 -10.28004 -10.27656 -10.27528 Alpha occ. eigenvalues -- -10.27293 -10.26742 -10.25539 -10.24716 -10.22671 Alpha occ. eigenvalues -- -8.08549 -6.02225 -6.01859 -6.01661 -1.25579 Alpha occ. eigenvalues -- -1.24724 -1.12198 -1.10777 -1.03571 -0.94760 Alpha occ. eigenvalues -- -0.94211 -0.91901 -0.90025 -0.87912 -0.86806 Alpha occ. eigenvalues -- -0.86528 -0.83625 -0.80342 -0.80182 -0.77514 Alpha occ. eigenvalues -- -0.76607 -0.74616 -0.69706 -0.68630 -0.65905 Alpha occ. eigenvalues -- -0.65624 -0.64037 -0.63311 -0.62643 -0.61578 Alpha occ. eigenvalues -- -0.60231 -0.59077 -0.57326 -0.56764 -0.55388 Alpha occ. eigenvalues -- -0.54630 -0.53734 -0.52435 -0.51704 -0.51336 Alpha occ. eigenvalues -- -0.49928 -0.48860 -0.48409 -0.47919 -0.47620 Alpha occ. eigenvalues -- -0.47369 -0.46292 -0.46074 -0.45402 -0.45172 Alpha occ. eigenvalues -- -0.44277 -0.44079 -0.43652 -0.43162 -0.42924 Alpha occ. eigenvalues -- -0.42405 -0.40522 -0.40396 -0.39116 -0.38937 Alpha occ. eigenvalues -- -0.38657 -0.38190 -0.37647 -0.36419 -0.35625 Alpha occ. eigenvalues -- -0.34853 -0.34054 -0.33915 -0.33043 -0.32550 Alpha occ. eigenvalues -- -0.30777 -0.29716 -0.29486 -0.28255 -0.27317 Alpha occ. eigenvalues -- -0.26883 -0.24683 -0.19623 Alpha virt. eigenvalues -- -0.15786 -0.07606 -0.02727 -0.01674 0.00136 Alpha virt. eigenvalues -- 0.00694 0.01063 0.01461 0.03163 0.03571 Alpha virt. eigenvalues -- 0.05649 0.06548 0.08400 0.10159 0.10349 Alpha virt. eigenvalues -- 0.10916 0.11801 0.12909 0.14081 0.14318 Alpha virt. eigenvalues -- 0.15010 0.15472 0.15918 0.16722 0.17128 Alpha virt. eigenvalues -- 0.17719 0.17768 0.18048 0.18515 0.19283 Alpha virt. eigenvalues -- 0.20174 0.20531 0.21045 0.22139 0.22517 Alpha virt. eigenvalues -- 0.23353 0.24173 0.25063 0.25943 0.27044 Alpha virt. eigenvalues -- 0.27485 0.28728 0.29540 0.30351 0.31119 Alpha virt. eigenvalues -- 0.32361 0.32996 0.34405 0.34954 0.35500 Alpha virt. eigenvalues -- 0.36395 0.37513 0.38793 0.40276 0.40565 Alpha virt. eigenvalues -- 0.41547 0.43806 0.44847 0.45649 0.47308 Alpha virt. eigenvalues -- 0.48182 0.48733 0.49619 0.49987 0.50325 Alpha virt. eigenvalues -- 0.50929 0.51883 0.52593 0.53555 0.54010 Alpha virt. eigenvalues -- 0.54195 0.54434 0.55048 0.55299 0.56004 Alpha virt. eigenvalues -- 0.56606 0.56875 0.57873 0.58035 0.58306 Alpha virt. eigenvalues -- 0.59087 0.59605 0.59830 0.60102 0.60347 Alpha virt. eigenvalues -- 0.61091 0.61951 0.62483 0.62832 0.62962 Alpha virt. eigenvalues -- 0.64341 0.64817 0.65423 0.66075 0.66309 Alpha virt. eigenvalues -- 0.66807 0.67196 0.67435 0.67902 0.68900 Alpha virt. eigenvalues -- 0.70700 0.70904 0.71351 0.71939 0.72652 Alpha virt. eigenvalues -- 0.72930 0.73402 0.74314 0.75024 0.76100 Alpha virt. eigenvalues -- 0.76612 0.77595 0.77854 0.78150 0.78834 Alpha virt. eigenvalues -- 0.79350 0.79606 0.80126 0.80640 0.81100 Alpha virt. eigenvalues -- 0.82411 0.82909 0.83579 0.83787 0.84110 Alpha virt. eigenvalues -- 0.84755 0.85203 0.86203 0.86730 0.87031 Alpha virt. eigenvalues -- 0.87465 0.88138 0.88656 0.88990 0.89438 Alpha virt. eigenvalues -- 0.90539 0.90674 0.90995 0.92144 0.92956 Alpha virt. eigenvalues -- 0.93369 0.94528 0.94994 0.95521 0.96949 Alpha virt. eigenvalues -- 0.97794 0.98705 0.99426 1.00065 1.01227 Alpha virt. eigenvalues -- 1.02033 1.03079 1.04574 1.05890 1.06637 Alpha virt. eigenvalues -- 1.08193 1.10515 1.11598 1.11978 1.13178 Alpha virt. eigenvalues -- 1.13610 1.15659 1.16733 1.16864 1.18446 Alpha virt. eigenvalues -- 1.19867 1.20713 1.21848 1.22944 1.23209 Alpha virt. eigenvalues -- 1.24293 1.24590 1.25407 1.26014 1.28150 Alpha virt. eigenvalues -- 1.28323 1.29998 1.30521 1.31011 1.31588 Alpha virt. eigenvalues -- 1.32080 1.33741 1.34981 1.35800 1.35983 Alpha virt. eigenvalues -- 1.36740 1.36971 1.37470 1.37950 1.38708 Alpha virt. eigenvalues -- 1.39494 1.40620 1.41647 1.42588 1.43060 Alpha virt. eigenvalues -- 1.44092 1.44961 1.46245 1.47005 1.47606 Alpha virt. eigenvalues -- 1.47968 1.49322 1.50172 1.50376 1.51007 Alpha virt. eigenvalues -- 1.52151 1.52347 1.53739 1.54432 1.55553 Alpha virt. eigenvalues -- 1.58203 1.58920 1.61973 1.62923 1.64524 Alpha virt. eigenvalues -- 1.66751 1.67324 1.69149 1.70878 1.72224 Alpha virt. eigenvalues -- 1.73242 1.75017 1.76181 1.76755 1.77418 Alpha virt. eigenvalues -- 1.78123 1.78816 1.79570 1.80402 1.81285 Alpha virt. eigenvalues -- 1.82134 1.82553 1.83592 1.83984 1.84930 Alpha virt. eigenvalues -- 1.85930 1.87558 1.88406 1.88842 1.89195 Alpha virt. eigenvalues -- 1.89851 1.91634 1.91860 1.92406 1.92646 Alpha virt. eigenvalues -- 1.93508 1.93555 1.95405 1.95650 1.96430 Alpha virt. eigenvalues -- 1.96482 1.97367 1.97466 1.98849 2.00185 Alpha virt. eigenvalues -- 2.00796 2.01636 2.02963 2.03453 2.03893 Alpha virt. eigenvalues -- 2.05274 2.05612 2.06418 2.06974 2.07693 Alpha virt. eigenvalues -- 2.08993 2.10151 2.10657 2.11293 2.12063 Alpha virt. eigenvalues -- 2.13372 2.13606 2.15396 2.16627 2.17451 Alpha virt. eigenvalues -- 2.19462 2.20627 2.22667 2.23433 2.25013 Alpha virt. eigenvalues -- 2.25205 2.26094 2.27064 2.28209 2.28656 Alpha virt. eigenvalues -- 2.28839 2.30281 2.31101 2.31401 2.32014 Alpha virt. eigenvalues -- 2.32779 2.33333 2.34899 2.36084 2.37317 Alpha virt. eigenvalues -- 2.38318 2.39339 2.39622 2.40123 2.40840 Alpha virt. eigenvalues -- 2.42643 2.43471 2.44071 2.44871 2.45459 Alpha virt. eigenvalues -- 2.47817 2.47875 2.48969 2.49757 2.50004 Alpha virt. eigenvalues -- 2.50590 2.51876 2.52392 2.53532 2.53669 Alpha virt. eigenvalues -- 2.55445 2.56077 2.57625 2.58835 2.60267 Alpha virt. eigenvalues -- 2.60511 2.61093 2.62308 2.63382 2.64088 Alpha virt. eigenvalues -- 2.64501 2.64841 2.65061 2.66625 2.67246 Alpha virt. eigenvalues -- 2.67715 2.69002 2.70399 2.70941 2.71647 Alpha virt. eigenvalues -- 2.72771 2.75229 2.77261 2.77820 2.78879 Alpha virt. eigenvalues -- 2.81519 2.82656 2.83532 2.83862 2.84002 Alpha virt. eigenvalues -- 2.85633 2.88174 2.89857 2.91652 2.94745 Alpha virt. eigenvalues -- 2.96299 2.97061 2.98358 2.99491 3.05323 Alpha virt. eigenvalues -- 3.05690 3.07699 3.08266 3.10279 3.13443 Alpha virt. eigenvalues -- 3.15476 3.17556 3.19323 3.19943 3.22050 Alpha virt. eigenvalues -- 3.26148 3.27525 3.31661 3.34165 3.36915 Alpha virt. eigenvalues -- 3.39881 3.42292 3.42904 3.45574 3.45833 Alpha virt. eigenvalues -- 3.49959 3.52279 3.52761 3.58441 3.68794 Alpha virt. eigenvalues -- 3.80989 3.84714 3.96032 4.05009 4.06064 Alpha virt. eigenvalues -- 4.07184 4.10404 4.12938 4.14271 4.16291 Alpha virt. eigenvalues -- 4.16582 4.18707 4.20017 4.23950 4.24590 Alpha virt. eigenvalues -- 4.30159 4.33847 4.35705 4.39869 4.43161 Alpha virt. eigenvalues -- 4.43766 4.44519 4.48572 4.55078 4.63999 Alpha virt. eigenvalues -- 4.66160 4.72680 4.79959 4.91944 5.23642 Alpha virt. eigenvalues -- 5.53106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.224391 -0.000000 -0.000003 0.022420 -0.000690 0.000000 2 F -0.000000 9.102913 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.143669 0.000010 0.000001 -0.000000 4 O 0.022420 0.000000 0.000010 8.205873 0.289229 -0.000058 5 H -0.000690 0.000000 0.000001 0.289229 0.378242 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000058 0.000004 6.764887 7 N 0.000000 0.000000 -0.000049 0.000116 0.000001 -0.068505 8 N -0.000030 -0.000000 -0.000401 -0.002315 -0.000213 -0.076669 9 N -0.075054 -0.000000 -0.000006 0.000239 0.000006 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000008 0.000006 0.000001 0.450141 12 C 0.000002 -0.000000 -0.000010 0.003746 -0.000332 0.507668 13 C 0.000009 0.000000 -0.003424 -0.068869 0.008422 0.005709 14 C -0.002200 -0.000020 -0.001917 0.200277 -0.025472 -0.000050 15 C 0.000907 0.004394 -0.063414 -0.035741 -0.006033 -0.000094 16 C -0.000026 -0.041798 0.002086 -0.004254 0.004899 -0.000214 17 C -0.000010 0.275079 0.000114 0.000893 -0.000004 -0.000012 18 C 0.000001 -0.042596 0.001924 -0.000008 -0.000033 0.000000 19 C -0.000003 0.004103 -0.038992 -0.000079 0.000007 0.000001 20 C -0.000073 0.000046 0.243199 0.002501 0.000403 0.000011 21 C -0.075415 0.000000 -0.002876 -0.056766 -0.003796 -0.000001 22 C 0.267371 0.000000 0.000829 -0.007960 0.001289 0.000000 23 C 0.309952 0.000000 0.000000 0.000629 -0.000155 0.000000 24 C -0.073565 0.000000 -0.000000 0.000024 -0.000002 0.000000 25 C 0.001794 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000131 -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 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000142 -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 -0.041308 33 H 0.000034 -0.000000 0.000000 0.004448 -0.000169 -0.029671 34 H -0.000070 -0.000811 -0.000015 0.006805 0.001193 0.000005 35 H -0.000000 0.000223 -0.000009 -0.000000 -0.000000 0.000000 36 H 0.004257 -0.000000 0.018794 0.002665 -0.000040 -0.000000 37 H -0.027477 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000008 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 0.000087 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000025 -0.000000 0.013458 0.002869 -0.000197 -0.000174 43 H 0.000956 -0.000000 0.000157 -0.001424 -0.000299 0.000116 7 8 9 10 11 12 1 S 0.000000 -0.000030 -0.075054 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000049 -0.000401 -0.000006 0.000000 0.000008 -0.000010 4 O 0.000116 -0.002315 0.000239 0.000000 0.000006 0.003746 5 H 0.000001 -0.000213 0.000006 0.000000 0.000001 -0.000332 6 N -0.068505 -0.076669 -0.000000 0.000000 0.450141 0.507668 7 N 6.791927 0.280280 -0.000000 0.000000 0.469782 -0.104756 8 N 0.280280 6.763293 0.000000 0.000000 -0.115929 0.371600 9 N -0.000000 0.000000 6.933923 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.720454 0.000000 0.000000 11 C 0.469782 -0.115929 0.000000 0.000000 4.713183 -0.126239 12 C -0.104756 0.371600 -0.000000 0.000000 -0.126239 4.704180 13 C -0.052668 0.232105 -0.000027 -0.000000 0.009121 -0.042387 14 C -0.001385 -0.045650 0.002656 -0.000000 -0.000087 -0.001745 15 C 0.000747 -0.005939 -0.000095 -0.000000 0.000354 0.000385 16 C -0.000680 0.003904 -0.000000 0.000000 0.000179 0.001783 17 C 0.000040 -0.000129 -0.000000 0.000000 0.000088 0.000016 18 C -0.000046 0.000032 0.000000 0.000000 -0.000004 0.000001 19 C -0.000037 -0.000210 -0.000001 0.000000 -0.000010 -0.000013 20 C 0.003603 -0.002004 -0.000022 0.000000 0.000063 -0.000030 21 C -0.000120 0.004935 -0.048364 0.000000 -0.000000 0.000278 22 C -0.000001 -0.000012 0.377396 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.112243 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.466895 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.064147 0.000012 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.005017 -0.000090 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000123 -0.000089 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000004 -0.098681 0.000000 0.000000 29 C -0.000000 0.000000 0.000625 -0.000031 0.000000 -0.000000 30 C 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-0.010142 -0.000166 -0.000158 -0.011047 0.000000 25 C -0.004629 -0.035376 0.002633 0.002779 -0.038392 0.000000 26 C 0.002247 0.374305 -0.027338 0.000462 0.004210 0.000000 27 C 0.000073 -0.029677 0.380523 0.003760 0.000432 -0.000000 28 C 0.000001 0.003358 -0.037854 -0.038870 0.003422 0.000000 29 C 0.000001 0.000495 0.003679 0.381224 -0.031937 -0.000000 30 C -0.000165 0.004177 0.000527 -0.027230 0.378465 -0.000000 31 C 0.000000 -0.000197 -0.005034 -0.005193 -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 -0.000090 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000075 0.000440 37 H 0.440282 0.002601 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002601 0.528327 -0.004094 0.000014 -0.000126 0.000000 39 H -0.000002 -0.004094 0.507699 -0.000125 0.000014 0.000000 40 H 0.000000 0.000014 -0.000125 0.507440 -0.003945 0.000000 41 H -0.000008 -0.000126 0.000014 -0.003945 0.505999 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.483292 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.017076 43 1 S 0.000956 2 F -0.000000 3 F 0.000157 4 O -0.001424 5 H -0.000299 6 N 0.000116 7 N 0.002513 8 N -0.036765 9 N -0.000024 10 N 0.000000 11 C -0.000211 12 C -0.000919 13 C 0.387187 14 C -0.041081 15 C 0.005912 16 C 0.000008 17 C -0.000000 18 C -0.000000 19 C -0.000000 20 C 0.000012 21 C -0.002343 22 C 0.001014 23 C -0.000002 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000005 33 H 0.001068 34 H -0.000006 35 H -0.000000 36 H 0.000129 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017076 43 H 0.507373 Mulliken charges: 1 1 S 0.422165 2 F -0.301532 3 F -0.313133 4 O -0.565277 5 H 0.353736 6 N -0.511786 7 N -0.280407 8 N -0.304631 9 N -0.496716 10 N -0.513979 11 C 0.188704 12 C 0.284011 13 C -0.072006 14 C 0.147683 15 C -0.014656 16 C -0.236362 17 C 0.352958 18 C -0.234066 19 C -0.166508 20 C 0.304613 21 C -0.072536 22 C 0.042025 23 C -0.360268 24 C 0.289434 25 C 0.047293 26 C -0.151108 27 C -0.113969 28 C 0.039929 29 C -0.107628 30 C -0.133592 31 C 0.281044 32 H 0.165548 33 H 0.186491 34 H 0.158310 35 H 0.154007 36 H 0.216647 37 H 0.225519 38 H 0.162148 39 H 0.179006 40 H 0.179340 41 H 0.177359 42 H 0.198490 43 H 0.193702 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.422165 2 F -0.301532 3 F -0.313133 4 O -0.211541 6 N -0.511786 7 N -0.280407 8 N -0.304631 9 N -0.496716 10 N -0.513979 11 C 0.354252 12 C 0.470502 13 C 0.320186 14 C 0.147683 15 C -0.014656 16 C -0.078052 17 C 0.352958 18 C -0.080059 19 C -0.166508 20 C 0.304613 21 C 0.144110 22 C 0.042025 23 C -0.134749 24 C 0.289434 25 C 0.047293 26 C 0.011040 27 C 0.065037 28 C 0.039929 29 C 0.071712 30 C 0.043767 31 C 0.281044 Electronic spatial extent (au): = 101854.5956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3076 Y= -8.8530 Z= 5.9304 Tot= 10.6602 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.8541 YY= -307.7556 ZZ= -182.2620 XY= -7.9242 XZ= 37.0325 YZ= -35.6334 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.4365 YY= -83.4650 ZZ= 42.0286 XY= -7.9242 XZ= 37.0325 YZ= -35.6334 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1151.8363 YYY= -5553.0969 ZZZ= -5096.9527 XYY= -520.9062 XXY= -1394.4298 XXZ= -1157.0612 XZZ= 51.1033 YZZ= -2267.0174 YYZ= -2000.3781 XYZ= 194.8386 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7823.4449 YYYY= -79833.1466 ZZZZ= -108515.9343 XXXY= -8332.2591 XXXZ= -5429.6755 YYYX= -10123.9883 YYYZ= -37358.2173 ZZZX= -1096.5808 ZZZY= -50662.6586 XXYY= -12346.3622 XXZZ= -12478.2247 YYZZ= -34954.7649 XXYZ= -9033.1382 YYXZ= -893.3947 ZZXY= -7.7500 N-N= 2.805493945593D+03 E-N=-9.715570842877D+03 KE= 1.740988396626D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RPBE1PBE\6-31G(d,p)\C21H13F2N5 O1S1\JACOL\29-Mar-2023\0\\# PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=chloroform)\\gaussian input\\0,1\S,2. 1964390967,5.3501866505,7.7231589183\F,-0.3494318221,7.4120475334,1.48 9263027\F,2.9714077759,10.154754693,4.8111359202\O,2.7453063875,5.9237 61838,5.0479920969\H,1.7986170217,5.7371708481,4.9957278278\N,5.143333 0925,6.0976050697,1.6080311033\N,4.9040275459,8.1557132043,2.515014434 9\N,4.7505480484,7.2001016781,3.4566484372\N,1.891737932,7.7200578822, 8.748353535\N,-0.1170993229,9.1631686834,15.9348879761\C,5.137809738,7 .4441667075,1.4283597069\C,4.891386427,5.9830893865,2.8978105093\C,4.4 302549878,7.5454476403,4.8172630968\C,2.9350601456,7.3152463171,5.1402 633882\C,2.0246770913,8.0954408187,4.1334440548\C,1.2021290351,7.39242 27628,3.2479605003\C,0.4352203609,8.1010553755,2.3353913983\C,0.406705 1258,9.4979583191,2.3262642536\C,1.253130259,10.175421625,3.1789194307 \C,2.0597267511,9.4873438544,4.0410671858\C,2.5844248652,7.837524899,6 .4752004946\C,2.2166003383,7.1162342868,7.597410375\C,1.7536305172,5.4 982273808,9.3450970051\C,1.6392527416,6.8407758434,9.7274134998\C,1.26 46519771,7.3166655397,11.0679373623\C,1.0622535092,6.4292637622,12.132 8819694\C,0.7066409463,6.9000582183,13.3864228169\C,0.5487789943,8.276 6498499,13.5923825102\C,0.7510695853,9.1732239809,12.5345864895\C,1.10 59752337,8.6920307182,11.2855256048\C,0.181531754,8.7660908151,14.8845 582163\H,5.3171929159,7.9154999527,0.4715083246\H,4.8028805192,5.06729 58216,3.4640042833\H,1.1858158798,6.3097770422,3.2056310559\H,-0.32434 77509,9.9988671971,1.6925447114\H,2.6021516844,8.9149173597,6.60387844 77\H,1.5890096589,4.616059679,9.948803788\H,1.1851154816,5.3603440001, 11.9954812453\H,0.5519333443,6.2087459383,14.2074838113\H,0.6285592427 ,10.2384853497,12.6974346991\H,1.2641609378,9.3771314527,10.4602572676 \H,4.6862699842,8.5933039566,4.9596307535\H,5.0204649625,6.9266650685, 5.4979644673\\Version=ES64L-G16RevA.03\HF=-1753.0957088\RMSD=3.500e-09 \RMSF=7.249e-07\Dipole=0.1210241,-3.4830229,2.333197\Quadrupole=30.806 9928,-62.0542033,31.2472105,-5.8914754,27.5327764,-26.4925523\PG=C01 [ X(C21H13F2N5O1S1)]\\@ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 23 hours 18 minutes 16.0 seconds. Elapsed time: 0 days 5 hours 49 minutes 59.5 seconds. File lengths (MBytes): RWF= 352 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 29 05:50:19 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-113269.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1964390967,5.3501866505,7.7231589183 F,0,-0.3494318221,7.4120475334,1.489263027 F,0,2.9714077759,10.154754693,4.8111359202 O,0,2.7453063875,5.923761838,5.0479920969 H,0,1.7986170217,5.7371708481,4.9957278278 N,0,5.1433330925,6.0976050697,1.6080311033 N,0,4.9040275459,8.1557132043,2.5150144349 N,0,4.7505480484,7.2001016781,3.4566484372 N,0,1.891737932,7.7200578822,8.748353535 N,0,-0.1170993229,9.1631686834,15.9348879761 C,0,5.137809738,7.4441667075,1.4283597069 C,0,4.891386427,5.9830893865,2.8978105093 C,0,4.4302549878,7.5454476403,4.8172630968 C,0,2.9350601456,7.3152463171,5.1402633882 C,0,2.0246770913,8.0954408187,4.1334440548 C,0,1.2021290351,7.3924227628,3.2479605003 C,0,0.4352203609,8.1010553755,2.3353913983 C,0,0.4067051258,9.4979583191,2.3262642536 C,0,1.253130259,10.175421625,3.1789194307 C,0,2.0597267511,9.4873438544,4.0410671858 C,0,2.5844248652,7.837524899,6.4752004946 C,0,2.2166003383,7.1162342868,7.597410375 C,0,1.7536305172,5.4982273808,9.3450970051 C,0,1.6392527416,6.8407758434,9.7274134998 C,0,1.2646519771,7.3166655397,11.0679373623 C,0,1.0622535092,6.4292637622,12.1328819694 C,0,0.7066409463,6.9000582183,13.3864228169 C,0,0.5487789943,8.2766498499,13.5923825102 C,0,0.7510695853,9.1732239809,12.5345864895 C,0,1.1059752337,8.6920307182,11.2855256048 C,0,0.181531754,8.7660908151,14.8845582163 H,0,5.3171929159,7.9154999527,0.4715083246 H,0,4.8028805192,5.0672958216,3.4640042833 H,0,1.1858158798,6.3097770422,3.2056310559 H,0,-0.3243477509,9.9988671971,1.6925447114 H,0,2.6021516844,8.9149173597,6.6038784477 H,0,1.5890096589,4.616059679,9.948803788 H,0,1.1851154816,5.3603440001,11.9954812453 H,0,0.5519333443,6.2087459383,14.2074838113 H,0,0.6285592427,10.2384853497,12.6974346991 H,0,1.2641609378,9.3771314527,10.4602572676 H,0,4.6862699842,8.5933039566,4.9596307535 H,0,5.0204649625,6.9266650685,5.4979644673 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7706 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6878 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.344 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3673 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9663 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4074 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3585 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3191 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3503 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3198 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3466 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4398 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3397 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3399 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1619 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0803 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5469 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.088 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.093 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5656 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4757 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3982 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3954 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3868 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0836 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3972 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3793 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0895 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3665 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3838 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0852 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4006 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0816 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.471 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4009 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4015 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3855 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0847 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4008 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0844 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4013 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4297 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3848 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0846 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 89.0689 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.0593 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.3911 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.2836 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7738 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.9646 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.2137 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.1884 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.2286 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2478 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5223 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3216 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.9898 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.6886 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.1255 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.5959 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.4276 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.0861 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.9181 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.675 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 105.2934 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.8473 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.1594 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.7081 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 111.4614 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 105.4977 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.92 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.6712 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.3202 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.0233 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.4094 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.4584 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.3715 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.7693 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.7671 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.3266 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.5001 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.0617 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 120.3267 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.7976 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 120.2057 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 121.9519 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.7542 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.0488 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.1932 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.6917 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.4863 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.7507 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.5809 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.3173 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 128.1003 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.4673 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.1033 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.4267 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.6427 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.1966 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.1607 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.6394 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.7688 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.5912 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7281 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.334 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.9378 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.0981 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.8831 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.0188 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.7055 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.9183 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.3762 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.668 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.0407 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.2912 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9649 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9895 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.2981 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.6612 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) -0.018 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.5694 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -164.4286 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -44.1247 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 74.1773 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1484 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.735 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.3111 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.7183 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.2649 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -177.9684 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.071 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.5235 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.3827 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.6452 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 177.841 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -2.1869 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 102.1359 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -19.0536 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -138.1572 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -75.0746 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 163.7359 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 44.6324 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.543 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.5455 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.5677 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.9947 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.6484 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -55.4034 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -172.5039 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -174.6067 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 64.3415 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -52.759 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -54.937 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -175.9888 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 66.9107 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.6937 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.2138 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 114.3945 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.1256 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -124.8935 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.5864 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 5.4332 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -173.8191 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -112.3498 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 68.3979 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 127.432 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -51.8204 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -177.9713 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.8254 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.3356 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 174.8103 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 3.451 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -178.9816 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.1228 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.4445 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.9162 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.5837 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.617 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.8829 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.0911 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 5.6301 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 5.4567 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -170.8221 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.3414 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 173.7562 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.9253 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.5846 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 4.8543 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -178.4451 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -175.8816 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.8191 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.3355 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.7271 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.2118 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.1798 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -176.596 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 3.4141 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 4.0441 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -175.9458 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.843 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.4593 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.147 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.5508 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8597 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0767 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1304 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9331 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0545 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9535 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.6497 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2492 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0562 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.984 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8432 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1166 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0725 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9684 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9677 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0086 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0217 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9574 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9373 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0016 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 2.196439 5.350187 7.723159 2 9 0 -0.349432 7.412048 1.489263 3 9 0 2.971408 10.154755 4.811136 4 8 0 2.745306 5.923762 5.047992 5 1 0 1.798617 5.737171 4.995728 6 7 0 5.143333 6.097605 1.608031 7 7 0 4.904028 8.155713 2.515014 8 7 0 4.750548 7.200102 3.456648 9 7 0 1.891738 7.720058 8.748354 10 7 0 -0.117099 9.163169 15.934888 11 6 0 5.137810 7.444167 1.428360 12 6 0 4.891386 5.983089 2.897811 13 6 0 4.430255 7.545448 4.817263 14 6 0 2.935060 7.315246 5.140263 15 6 0 2.024677 8.095441 4.133444 16 6 0 1.202129 7.392423 3.247961 17 6 0 0.435220 8.101055 2.335391 18 6 0 0.406705 9.497958 2.326264 19 6 0 1.253130 10.175422 3.178919 20 6 0 2.059727 9.487344 4.041067 21 6 0 2.584425 7.837525 6.475200 22 6 0 2.216600 7.116234 7.597410 23 6 0 1.753631 5.498227 9.345097 24 6 0 1.639253 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062254 6.429264 12.132882 27 6 0 0.706641 6.900058 13.386423 28 6 0 0.548779 8.276650 13.592383 29 6 0 0.751070 9.173224 12.534586 30 6 0 1.105975 8.692031 11.285526 31 6 0 0.181532 8.766091 14.884558 32 1 0 5.317193 7.915500 0.471508 33 1 0 4.802881 5.067296 3.464004 34 1 0 1.185816 6.309777 3.205631 35 1 0 -0.324348 9.998867 1.692545 36 1 0 2.602152 8.914917 6.603878 37 1 0 1.589010 4.616060 9.948804 38 1 0 1.185115 5.360344 11.995481 39 1 0 0.551933 6.208746 14.207484 40 1 0 0.628559 10.238485 12.697435 41 1 0 1.264161 9.377131 10.460257 42 1 0 4.686270 8.593304 4.959631 43 1 0 5.020465 6.926665 5.497964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042314 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783325 4.440115 4.574337 0.966317 0.000000 6 N 6.829173 5.649100 5.606925 4.196914 4.774257 7 N 6.505904 5.404076 3.606017 4.007201 4.652619 8 N 5.305541 5.470404 3.705395 2.860492 3.636321 9 N 2.600030 7.603427 4.753432 4.200944 4.245317 10 N 9.344720 14.553229 11.587061 11.713737 11.622076 11 C 7.256784 5.487674 4.846004 4.597547 5.175921 12 C 5.563029 5.611783 4.974930 3.038496 3.745258 13 C 4.272392 5.825700 2.989441 2.349926 3.198005 14 C 3.328419 4.911931 2.858750 1.407391 1.950055 15 C 4.522386 3.618717 2.365658 2.464121 2.521125 16 C 5.018643 2.345366 3.633778 2.788992 2.479989 17 C 6.300572 1.344003 4.096247 4.175561 3.811062 18 C 7.038013 2.371358 3.630932 5.064755 4.817362 19 C 6.694986 3.613776 2.370029 4.878179 4.826636 20 C 5.540087 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800700 2.878962 2.392759 2.686600 22 C 1.770634 6.631854 4.191141 2.863748 2.974101 23 C 1.687803 8.354622 6.612339 4.430532 4.356160 24 C 2.559170 8.494018 6.076749 4.895023 4.861295 25 C 3.990339 9.714184 7.079218 6.353917 6.296956 26 C 4.679363 10.781713 8.433986 7.299580 7.208342 27 C 6.057570 11.954908 9.447633 8.639371 8.540988 28 C 6.762156 12.167162 9.300898 9.130576 9.050609 29 C 6.313045 11.238862 8.095986 8.401493 8.350940 30 C 5.004747 9.986157 6.894717 7.018372 6.983731 31 C 8.186201 13.474023 10.544460 10.555084 10.467965 32 H 8.300986 5.779267 5.417503 5.614786 6.131399 33 H 5.001396 5.995314 5.572369 2.734257 3.438097 34 H 4.727603 2.553019 4.533193 2.444445 1.976828 35 H 8.020780 2.594916 4.540035 6.106414 5.794830 36 H 3.758284 6.093419 2.210763 3.374654 3.651012 37 H 2.421034 9.118055 7.680091 5.202409 5.082695 38 H 4.390401 10.814109 8.819979 7.142775 7.036685 39 H 6.744479 12.806777 10.474550 9.422759 9.307688 40 H 7.148226 11.600359 8.227373 9.033904 8.997064 41 H 4.957533 9.324375 5.952475 6.588791 6.587567 42 H 4.934993 6.228733 2.323990 3.301757 4.061692 43 H 3.925799 6.718711 3.884705 2.526784 3.470943 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936728 6.036994 0.000000 10 N 15.566909 14.363833 13.537137 7.600281 0.000000 11 C 1.358507 1.319762 2.079301 8.012204 15.524445 12 C 1.319137 2.206125 1.346571 6.800280 14.323520 13 C 3.592200 2.428422 1.439835 4.682737 12.120109 14 C 4.340021 3.387499 2.478672 3.777659 11.369011 15 C 4.482753 3.303575 2.947890 4.632059 12.041650 16 C 4.460831 3.850179 3.559749 5.553128 12.877656 17 C 5.168094 4.472750 4.548735 6.587312 13.652086 18 C 5.874854 4.697144 5.042508 6.827114 13.622815 19 C 5.850637 4.224813 4.600173 6.120068 12.869224 20 C 5.188316 3.491722 3.579601 5.030911 12.095728 21 C 5.767553 4.600530 3.769623 2.379252 9.926795 22 C 6.743592 5.842391 4.855289 1.339705 8.896608 23 C 8.468266 7.977297 6.822882 2.304714 7.768962 24 C 8.874416 8.025367 7.009406 1.339942 6.856458 25 C 10.296606 9.332821 8.372382 2.436479 5.385724 26 C 11.293259 10.499678 9.459109 3.716077 4.829116 27 C 12.611847 11.721017 10.725839 4.856804 3.506407 28 C 13.018558 11.903399 11.024832 5.057465 2.591648 29 C 12.171320 10.893769 10.114247 4.212882 3.509397 30 C 10.802093 9.572602 8.763566 2.828320 4.830575 31 C 14.422429 13.254439 12.406666 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959805 16.437893 33 H 2.149903 3.232512 2.133460 6.590618 14.018035 34 H 4.273088 4.208269 3.682798 5.762724 13.110050 35 H 6.717330 5.604425 6.058029 7.738763 14.268346 36 H 6.273224 4.753297 4.178667 2.555612 9.722330 37 H 9.186767 8.875794 7.669464 3.341785 7.708451 38 H 11.140474 10.560476 9.434441 4.075709 5.628158 39 H 13.410426 12.627163 11.584110 5.820760 3.487140 40 H 12.669055 11.238294 10.564786 4.851117 3.491907 41 H 10.206134 8.824249 8.120646 2.463810 5.650243 42 H 4.203646 2.493001 2.050390 4.788151 11.993889 43 H 3.979198 3.228329 2.077160 4.580768 11.845923 11 12 13 14 15 11 C 0.000000 12 C 2.086805 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260437 1.546910 0.000000 15 C 4.175312 3.769196 2.560646 1.565626 0.000000 16 C 4.336266 3.964776 3.592621 2.567064 1.398178 17 C 4.834103 4.965834 4.735894 3.838490 2.399874 18 C 5.235231 5.726547 5.119212 4.367540 2.801926 19 C 5.061121 5.558019 4.437911 3.854395 2.415103 20 C 4.524976 4.648132 3.161146 2.586977 1.395405 21 C 5.669666 4.643137 2.498230 1.475729 2.421500 22 C 6.833607 5.524920 3.579624 2.567754 3.604822 23 C 8.826895 7.186662 5.644175 4.730535 5.829263 24 C 9.026532 7.612849 5.691734 4.790218 5.745888 25 C 10.389373 9.037843 7.010300 6.158538 7.019354 26 C 11.498999 10.007391 8.130657 7.293085 8.227601 27 C 12.764270 11.329780 9.365486 8.552039 9.422514 28 C 13.027497 11.768285 9.623057 8.834985 9.575105 29 C 12.065712 10.962966 8.703054 7.930820 8.565214 30 C 10.722713 9.592782 7.362330 6.557845 7.235482 31 C 14.400745 13.176113 10.995092 10.229279 10.928559 32 H 1.081618 3.130889 4.450751 5.275617 4.927759 33 H 3.147307 1.080318 2.848051 3.369255 4.163679 34 H 4.479262 3.732657 3.827613 2.795286 2.180165 35 H 6.035847 6.692012 6.195916 5.450901 3.885735 36 H 5.947997 5.250824 2.899897 2.193614 2.666095 37 H 9.653504 7.905123 6.556424 5.676224 6.790752 38 H 11.473019 9.843367 8.175110 7.340161 8.366436 39 H 13.633141 12.115712 10.247165 9.440240 10.354461 40 H 12.455264 11.502727 9.154368 8.424732 8.937769 41 H 10.015822 9.048032 6.724775 5.945217 6.499975 42 H 3.740893 3.332626 1.088033 2.175499 2.830994 43 H 4.104054 2.769079 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784322 2.384012 1.379280 0.000000 20 C 2.398580 2.733157 2.381836 1.366509 0.000000 21 C 3.538917 4.671889 4.971235 4.254830 2.987008 22 C 4.474723 5.641988 6.060801 5.459850 4.277189 23 C 6.408370 7.592687 8.189998 7.755539 6.643755 24 C 6.517569 7.594734 7.959699 7.358786 6.286148 25 C 7.820594 8.806849 9.050467 8.391020 7.397357 26 C 8.938069 9.958859 10.296426 9.707913 8.707713 27 C 10.162497 11.119414 11.365129 10.734048 9.790841 28 C 10.402682 11.258933 11.333014 10.608565 9.745582 29 C 9.466580 10.260258 10.219290 9.422578 8.599484 30 C 8.142523 8.994669 9.022575 8.242522 7.350125 31 C 11.761760 12.569336 12.581617 11.838772 11.028559 32 H 4.991598 5.228972 5.482443 5.380885 5.081686 33 H 4.291655 5.436352 6.344413 6.226953 5.233996 34 H 1.083596 2.128236 3.397764 3.866323 3.399795 35 H 3.397499 2.142868 1.089472 2.174608 3.385414 36 H 3.942111 4.855713 4.843336 3.890896 2.681399 37 H 7.263551 8.452247 9.128740 8.766451 7.671528 38 H 8.980465 10.069319 10.546067 10.045962 9.003876 39 H 11.042418 12.022522 12.328965 11.741185 10.787895 40 H 9.885424 10.581962 10.399941 9.539193 8.805973 41 H 7.480651 8.266133 8.179955 7.324976 6.469241 42 H 4.063394 5.019996 5.105653 4.178574 2.922635 43 H 4.456359 5.692585 6.161007 5.488643 4.176793 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794580 2.426251 0.000000 24 C 3.530403 2.223988 1.400601 0.000000 25 C 4.806904 3.604294 2.552253 1.470986 0.000000 26 C 6.025742 4.730216 3.019367 2.507698 1.400912 27 C 7.222874 5.986600 4.403820 3.776457 2.420808 28 C 7.415589 6.329920 5.216391 4.264839 2.794077 29 C 6.470042 5.545692 4.968256 3.756249 2.421082 30 C 5.104432 4.161588 3.792769 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596849 7.812233 9.863202 10.017687 11.360722 33 H 4.654355 5.288860 6.638590 7.237684 8.683232 34 H 3.870427 4.582643 6.218848 6.559056 7.926910 35 H 6.000513 7.045100 9.117857 8.853721 9.880137 36 H 1.085194 2.090698 4.461842 3.871138 4.926575 37 H 4.840931 3.489096 1.081564 2.236269 2.941248 38 H 6.210313 4.846663 2.714177 2.746279 2.166531 39 H 8.159176 6.876607 5.058826 4.653252 3.404733 40 H 6.950268 6.187130 5.913882 4.624603 3.405423 41 H 4.471483 3.770237 4.065595 2.666618 2.148207 42 H 2.699242 3.903701 6.116550 5.923464 7.116789 43 H 2.778299 3.507886 5.245290 5.415553 6.729252 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790613 2.427938 1.401320 0.000000 30 C 2.416617 2.790054 2.409273 1.384795 0.000000 31 C 3.715932 2.449944 1.429735 2.452040 3.716600 32 H 12.502042 13.750757 13.965154 12.959522 11.631007 33 H 9.539218 10.890022 11.444710 10.749478 9.379872 34 H 8.928906 10.209141 10.590515 9.768201 8.424144 35 H 11.120493 12.141348 12.055477 10.926485 9.786671 36 H 6.254570 7.324993 7.311834 6.218241 4.919964 37 H 2.887106 4.220480 5.268554 5.306238 4.316676 38 H 1.084695 2.129407 3.385241 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409746 3.874468 40 H 3.875175 3.409677 2.157799 1.084578 2.147774 41 H 3.395344 3.874166 3.396033 2.146551 1.084183 42 H 8.322986 9.471819 9.578283 8.555820 7.269471 43 H 7.741897 8.990971 9.345482 8.531636 7.206636 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863398 4.163150 0.000000 34 H 11.976619 5.207883 3.833233 0.000000 35 H 13.259143 6.136638 7.331230 4.263732 0.000000 36 H 8.628511 6.780579 5.431962 4.510083 5.818981 37 H 6.600411 10.705362 7.251566 6.964311 10.039988 38 H 4.577451 12.506192 9.271472 8.840978 11.399337 39 H 2.671262 14.638912 11.610160 11.020562 13.105594 40 H 2.674189 13.298602 11.376396 10.287838 11.048667 41 H 4.595639 10.878352 8.946775 7.876827 8.932116 42 H 10.900766 4.582655 3.831870 4.532570 6.144571 43 H 10.719464 5.131384 2.764343 4.509975 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611533 2.214944 0.000000 39 H 8.327159 4.663532 2.452277 0.000000 40 H 6.540514 6.331596 4.959713 4.304059 0.000000 41 H 4.107982 4.799470 4.300900 4.958593 2.480097 42 H 2.674048 7.092485 8.497841 10.406808 8.890739 43 H 3.320306 6.076492 7.705906 9.815239 9.060318 41 42 43 41 H 0.000000 42 H 6.525497 0.000000 43 H 6.688719 1.783024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169518 0.0584899 0.0554064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4939455928 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113269.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2524 1420. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2495 1709. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 1 cycles NFock= 1 Conv=0.14D-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 largest alpha MO coefficient is 0.10085633D+02 **** Warning!!: The smallest alpha delta epsilon is 0.38367670D-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= 4.7113, EpsInf= 2.0906) 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= 4.7113, EpsInf= 2.0906) 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= 1.67D+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= 3.05D+02 3.96D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 3.39D+00 2.42D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 1.92D-02 1.57D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 5.74D-05 8.72D-04. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 1.04D-07 2.52D-05. 59 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.53D-10 9.14D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 1.94D-13 2.69D-08. 1 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 2.79D-16 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 9.95D-14 Solved reduced A of dimension 835 with 132 vectors. Isotropic polarizability for W= 0.000000 565.41 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 -- -89.11808 -24.79668 -24.79433 -19.27433 -14.49817 Alpha occ. eigenvalues -- -14.44029 -14.42787 -14.41351 -14.39611 -10.35278 Alpha occ. eigenvalues -- -10.34189 -10.32565 -10.32085 -10.31877 -10.31783 Alpha occ. eigenvalues -- -10.30553 -10.30403 -10.30111 -10.29973 -10.29233 Alpha occ. eigenvalues -- -10.28746 -10.28278 -10.28004 -10.27656 -10.27528 Alpha occ. eigenvalues -- -10.27293 -10.26742 -10.25539 -10.24716 -10.22671 Alpha occ. eigenvalues -- -8.08549 -6.02225 -6.01859 -6.01661 -1.25579 Alpha occ. eigenvalues -- -1.24724 -1.12198 -1.10777 -1.03571 -0.94760 Alpha occ. eigenvalues -- -0.94211 -0.91901 -0.90025 -0.87912 -0.86806 Alpha occ. eigenvalues -- -0.86528 -0.83625 -0.80342 -0.80182 -0.77514 Alpha occ. eigenvalues -- -0.76607 -0.74616 -0.69706 -0.68630 -0.65905 Alpha occ. eigenvalues -- -0.65624 -0.64037 -0.63311 -0.62643 -0.61578 Alpha occ. eigenvalues -- -0.60231 -0.59077 -0.57326 -0.56764 -0.55388 Alpha occ. eigenvalues -- -0.54630 -0.53734 -0.52435 -0.51704 -0.51336 Alpha occ. eigenvalues -- -0.49928 -0.48860 -0.48409 -0.47919 -0.47620 Alpha occ. eigenvalues -- -0.47369 -0.46292 -0.46074 -0.45402 -0.45172 Alpha occ. eigenvalues -- -0.44277 -0.44079 -0.43652 -0.43162 -0.42924 Alpha occ. eigenvalues -- -0.42405 -0.40522 -0.40396 -0.39116 -0.38937 Alpha occ. eigenvalues -- -0.38657 -0.38190 -0.37647 -0.36419 -0.35625 Alpha occ. eigenvalues -- -0.34853 -0.34054 -0.33915 -0.33043 -0.32550 Alpha occ. eigenvalues -- -0.30777 -0.29716 -0.29486 -0.28255 -0.27317 Alpha occ. eigenvalues -- -0.26883 -0.24683 -0.19623 Alpha virt. eigenvalues -- -0.15786 -0.07606 -0.02727 -0.01674 0.00136 Alpha virt. eigenvalues -- 0.00694 0.01063 0.01461 0.03163 0.03571 Alpha virt. eigenvalues -- 0.05649 0.06548 0.08400 0.10159 0.10349 Alpha virt. eigenvalues -- 0.10916 0.11801 0.12909 0.14081 0.14318 Alpha virt. eigenvalues -- 0.15010 0.15472 0.15918 0.16722 0.17128 Alpha virt. eigenvalues -- 0.17719 0.17768 0.18048 0.18515 0.19283 Alpha virt. eigenvalues -- 0.20174 0.20531 0.21045 0.22139 0.22517 Alpha virt. eigenvalues -- 0.23353 0.24173 0.25063 0.25943 0.27044 Alpha virt. eigenvalues -- 0.27485 0.28728 0.29540 0.30351 0.31119 Alpha virt. eigenvalues -- 0.32361 0.32996 0.34405 0.34954 0.35500 Alpha virt. eigenvalues -- 0.36395 0.37513 0.38793 0.40276 0.40565 Alpha virt. eigenvalues -- 0.41547 0.43806 0.44847 0.45649 0.47308 Alpha virt. eigenvalues -- 0.48182 0.48733 0.49619 0.49987 0.50325 Alpha virt. eigenvalues -- 0.50929 0.51883 0.52593 0.53555 0.54010 Alpha virt. eigenvalues -- 0.54195 0.54434 0.55048 0.55299 0.56004 Alpha virt. eigenvalues -- 0.56606 0.56875 0.57873 0.58035 0.58306 Alpha virt. eigenvalues -- 0.59087 0.59605 0.59830 0.60102 0.60347 Alpha virt. eigenvalues -- 0.61091 0.61951 0.62483 0.62832 0.62962 Alpha virt. eigenvalues -- 0.64341 0.64817 0.65423 0.66075 0.66309 Alpha virt. eigenvalues -- 0.66807 0.67196 0.67435 0.67902 0.68900 Alpha virt. eigenvalues -- 0.70700 0.70904 0.71351 0.71939 0.72652 Alpha virt. eigenvalues -- 0.72930 0.73402 0.74314 0.75024 0.76100 Alpha virt. eigenvalues -- 0.76612 0.77595 0.77854 0.78150 0.78834 Alpha virt. eigenvalues -- 0.79350 0.79606 0.80126 0.80640 0.81100 Alpha virt. eigenvalues -- 0.82411 0.82909 0.83579 0.83787 0.84110 Alpha virt. eigenvalues -- 0.84755 0.85203 0.86203 0.86730 0.87031 Alpha virt. eigenvalues -- 0.87465 0.88138 0.88656 0.88990 0.89438 Alpha virt. eigenvalues -- 0.90539 0.90674 0.90995 0.92144 0.92956 Alpha virt. eigenvalues -- 0.93369 0.94528 0.94994 0.95521 0.96949 Alpha virt. eigenvalues -- 0.97794 0.98705 0.99426 1.00065 1.01227 Alpha virt. eigenvalues -- 1.02033 1.03079 1.04574 1.05890 1.06637 Alpha virt. eigenvalues -- 1.08193 1.10515 1.11598 1.11978 1.13178 Alpha virt. eigenvalues -- 1.13610 1.15659 1.16733 1.16864 1.18446 Alpha virt. eigenvalues -- 1.19867 1.20713 1.21848 1.22944 1.23209 Alpha virt. eigenvalues -- 1.24293 1.24590 1.25407 1.26014 1.28150 Alpha virt. eigenvalues -- 1.28323 1.29998 1.30521 1.31011 1.31588 Alpha virt. eigenvalues -- 1.32080 1.33741 1.34981 1.35800 1.35983 Alpha virt. eigenvalues -- 1.36740 1.36971 1.37470 1.37950 1.38708 Alpha virt. eigenvalues -- 1.39494 1.40620 1.41647 1.42588 1.43060 Alpha virt. eigenvalues -- 1.44092 1.44961 1.46245 1.47005 1.47606 Alpha virt. eigenvalues -- 1.47968 1.49322 1.50172 1.50376 1.51007 Alpha virt. eigenvalues -- 1.52151 1.52347 1.53739 1.54432 1.55553 Alpha virt. eigenvalues -- 1.58203 1.58920 1.61973 1.62923 1.64524 Alpha virt. eigenvalues -- 1.66751 1.67324 1.69149 1.70878 1.72224 Alpha virt. eigenvalues -- 1.73242 1.75017 1.76181 1.76755 1.77418 Alpha virt. eigenvalues -- 1.78123 1.78816 1.79570 1.80402 1.81285 Alpha virt. eigenvalues -- 1.82134 1.82553 1.83592 1.83984 1.84930 Alpha virt. eigenvalues -- 1.85930 1.87558 1.88406 1.88842 1.89195 Alpha virt. eigenvalues -- 1.89851 1.91634 1.91860 1.92406 1.92646 Alpha virt. eigenvalues -- 1.93508 1.93555 1.95405 1.95650 1.96430 Alpha virt. eigenvalues -- 1.96482 1.97367 1.97466 1.98849 2.00185 Alpha virt. eigenvalues -- 2.00796 2.01636 2.02963 2.03453 2.03893 Alpha virt. eigenvalues -- 2.05274 2.05612 2.06418 2.06974 2.07693 Alpha virt. eigenvalues -- 2.08993 2.10151 2.10657 2.11293 2.12063 Alpha virt. eigenvalues -- 2.13372 2.13606 2.15396 2.16627 2.17451 Alpha virt. eigenvalues -- 2.19462 2.20627 2.22667 2.23433 2.25013 Alpha virt. eigenvalues -- 2.25205 2.26094 2.27064 2.28209 2.28656 Alpha virt. eigenvalues -- 2.28839 2.30281 2.31101 2.31401 2.32014 Alpha virt. eigenvalues -- 2.32779 2.33333 2.34899 2.36084 2.37317 Alpha virt. eigenvalues -- 2.38318 2.39339 2.39622 2.40123 2.40840 Alpha virt. eigenvalues -- 2.42643 2.43471 2.44071 2.44871 2.45459 Alpha virt. eigenvalues -- 2.47817 2.47875 2.48969 2.49757 2.50004 Alpha virt. eigenvalues -- 2.50590 2.51876 2.52392 2.53532 2.53669 Alpha virt. eigenvalues -- 2.55445 2.56077 2.57625 2.58835 2.60267 Alpha virt. eigenvalues -- 2.60511 2.61093 2.62308 2.63382 2.64088 Alpha virt. eigenvalues -- 2.64501 2.64841 2.65061 2.66625 2.67246 Alpha virt. eigenvalues -- 2.67715 2.69002 2.70399 2.70941 2.71647 Alpha virt. eigenvalues -- 2.72771 2.75229 2.77261 2.77820 2.78879 Alpha virt. eigenvalues -- 2.81519 2.82656 2.83532 2.83862 2.84002 Alpha virt. eigenvalues -- 2.85633 2.88174 2.89857 2.91652 2.94745 Alpha virt. eigenvalues -- 2.96299 2.97061 2.98358 2.99491 3.05323 Alpha virt. eigenvalues -- 3.05690 3.07699 3.08266 3.10279 3.13443 Alpha virt. eigenvalues -- 3.15476 3.17556 3.19323 3.19943 3.22050 Alpha virt. eigenvalues -- 3.26148 3.27525 3.31661 3.34165 3.36915 Alpha virt. eigenvalues -- 3.39881 3.42292 3.42904 3.45574 3.45833 Alpha virt. eigenvalues -- 3.49959 3.52279 3.52761 3.58441 3.68794 Alpha virt. eigenvalues -- 3.80989 3.84714 3.96032 4.05009 4.06064 Alpha virt. eigenvalues -- 4.07184 4.10404 4.12938 4.14271 4.16291 Alpha virt. eigenvalues -- 4.16582 4.18707 4.20017 4.23950 4.24590 Alpha virt. eigenvalues -- 4.30159 4.33847 4.35705 4.39869 4.43161 Alpha virt. eigenvalues -- 4.43766 4.44519 4.48572 4.55078 4.63999 Alpha virt. eigenvalues -- 4.66160 4.72680 4.79959 4.91944 5.23642 Alpha virt. eigenvalues -- 5.53106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.224391 -0.000000 -0.000003 0.022420 -0.000690 0.000000 2 F -0.000000 9.102913 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.143669 0.000010 0.000001 -0.000000 4 O 0.022420 0.000000 0.000010 8.205873 0.289229 -0.000058 5 H -0.000690 0.000000 0.000001 0.289229 0.378242 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000058 0.000004 6.764886 7 N 0.000000 0.000000 -0.000049 0.000116 0.000001 -0.068505 8 N -0.000030 -0.000000 -0.000401 -0.002315 -0.000213 -0.076669 9 N -0.075054 -0.000000 -0.000006 0.000239 0.000006 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000008 0.000006 0.000001 0.450141 12 C 0.000002 -0.000000 -0.000010 0.003746 -0.000332 0.507668 13 C 0.000009 0.000000 -0.003424 -0.068869 0.008422 0.005709 14 C -0.002200 -0.000020 -0.001917 0.200277 -0.025472 -0.000050 15 C 0.000907 0.004394 -0.063414 -0.035741 -0.006033 -0.000094 16 C -0.000026 -0.041798 0.002086 -0.004254 0.004899 -0.000214 17 C -0.000010 0.275079 0.000114 0.000893 -0.000004 -0.000012 18 C 0.000001 -0.042596 0.001924 -0.000008 -0.000033 0.000000 19 C -0.000003 0.004103 -0.038992 -0.000079 0.000007 0.000001 20 C -0.000073 0.000046 0.243199 0.002501 0.000403 0.000011 21 C -0.075415 0.000000 -0.002876 -0.056766 -0.003796 -0.000001 22 C 0.267371 0.000000 0.000829 -0.007960 0.001289 0.000000 23 C 0.309952 0.000000 0.000000 0.000629 -0.000155 0.000000 24 C -0.073565 0.000000 -0.000000 0.000024 -0.000002 0.000000 25 C 0.001794 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000131 -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 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000142 -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 -0.041308 33 H 0.000034 -0.000000 0.000000 0.004448 -0.000169 -0.029671 34 H -0.000070 -0.000811 -0.000015 0.006805 0.001193 0.000005 35 H -0.000000 0.000223 -0.000009 -0.000000 -0.000000 0.000000 36 H 0.004257 -0.000000 0.018794 0.002665 -0.000040 -0.000000 37 H -0.027477 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000008 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 0.000087 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000025 -0.000000 0.013458 0.002869 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0.000354 0.000385 16 C -0.000680 0.003904 -0.000000 0.000000 0.000179 0.001783 17 C 0.000040 -0.000129 -0.000000 0.000000 0.000088 0.000016 18 C -0.000046 0.000032 0.000000 0.000000 -0.000004 0.000001 19 C -0.000037 -0.000210 -0.000001 0.000000 -0.000010 -0.000013 20 C 0.003603 -0.002004 -0.000022 0.000000 0.000063 -0.000030 21 C -0.000120 0.004935 -0.048364 0.000000 -0.000000 0.000278 22 C -0.000001 -0.000012 0.377396 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.112243 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.466895 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.064147 0.000012 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.005017 -0.000090 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000123 -0.000089 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000004 -0.098681 0.000000 0.000000 29 C -0.000000 0.000000 0.000625 -0.000031 0.000000 -0.000000 30 C -0.000000 0.000000 -0.009921 -0.000088 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.891461 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0.002779 -0.038392 0.000000 26 C 0.002247 0.374305 -0.027338 0.000462 0.004210 0.000000 27 C 0.000073 -0.029677 0.380523 0.003760 0.000432 -0.000000 28 C 0.000001 0.003358 -0.037854 -0.038870 0.003422 0.000000 29 C 0.000001 0.000495 0.003679 0.381224 -0.031937 -0.000000 30 C -0.000165 0.004177 0.000527 -0.027230 0.378465 -0.000000 31 C 0.000000 -0.000197 -0.005034 -0.005193 -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 -0.000090 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000075 0.000440 37 H 0.440282 0.002601 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002601 0.528327 -0.004094 0.000014 -0.000126 0.000000 39 H -0.000002 -0.004094 0.507699 -0.000125 0.000014 0.000000 40 H 0.000000 0.000014 -0.000125 0.507440 -0.003945 0.000000 41 H -0.000008 -0.000126 0.000014 -0.003945 0.505999 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.483292 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.017076 43 1 S 0.000956 2 F -0.000000 3 F 0.000157 4 O -0.001424 5 H -0.000299 6 N 0.000116 7 N 0.002513 8 N -0.036765 9 N -0.000024 10 N 0.000000 11 C -0.000211 12 C -0.000919 13 C 0.387187 14 C -0.041081 15 C 0.005912 16 C 0.000008 17 C -0.000000 18 C -0.000000 19 C -0.000000 20 C 0.000012 21 C -0.002343 22 C 0.001014 23 C -0.000002 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000005 33 H 0.001068 34 H -0.000006 35 H -0.000000 36 H 0.000129 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017076 43 H 0.507373 Mulliken charges: 1 1 S 0.422165 2 F -0.301532 3 F -0.313133 4 O -0.565277 5 H 0.353736 6 N -0.511786 7 N -0.280408 8 N -0.304631 9 N -0.496717 10 N -0.513979 11 C 0.188704 12 C 0.284011 13 C -0.072006 14 C 0.147683 15 C -0.014657 16 C -0.236362 17 C 0.352958 18 C -0.234065 19 C -0.166508 20 C 0.304613 21 C -0.072537 22 C 0.042026 23 C -0.360268 24 C 0.289434 25 C 0.047292 26 C -0.151108 27 C -0.113969 28 C 0.039929 29 C -0.107628 30 C -0.133592 31 C 0.281044 32 H 0.165548 33 H 0.186491 34 H 0.158310 35 H 0.154007 36 H 0.216647 37 H 0.225519 38 H 0.162148 39 H 0.179006 40 H 0.179340 41 H 0.177359 42 H 0.198490 43 H 0.193702 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.422165 2 F -0.301532 3 F -0.313133 4 O -0.211541 6 N -0.511786 7 N -0.280408 8 N -0.304631 9 N -0.496717 10 N -0.513979 11 C 0.354252 12 C 0.470502 13 C 0.320186 14 C 0.147683 15 C -0.014657 16 C -0.078052 17 C 0.352958 18 C -0.080059 19 C -0.166508 20 C 0.304613 21 C 0.144110 22 C 0.042026 23 C -0.134749 24 C 0.289434 25 C 0.047292 26 C 0.011040 27 C 0.065038 28 C 0.039929 29 C 0.071712 30 C 0.043767 31 C 0.281044 APT charges: 1 1 S 0.400746 2 F -0.774955 3 F -0.342249 4 O -0.501992 5 H 0.223746 6 N -0.596511 7 N -0.297341 8 N -0.385271 9 N 0.019609 10 N -0.568005 11 C 0.279267 12 C 0.409526 13 C 0.532374 14 C 0.075864 15 C 0.330739 16 C -0.265640 17 C 0.768083 18 C 0.563057 19 C -0.840485 20 C 0.131145 21 C 0.532551 22 C -0.062709 23 C -0.648125 24 C -0.104049 25 C 0.201982 26 C -0.182473 27 C 0.048336 28 C -0.088479 29 C 0.004192 30 C -0.212607 31 C 0.461145 32 H 0.075881 33 H 0.117820 34 H 0.112876 35 H -0.049826 36 H 0.075306 37 H 0.170621 38 H 0.090807 39 H 0.062036 40 H 0.065287 41 H 0.112152 42 H 0.064754 43 H -0.009187 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.400746 2 F -0.774955 3 F -0.342249 4 O -0.278245 6 N -0.596511 7 N -0.297341 8 N -0.385271 9 N 0.019609 10 N -0.568005 11 C 0.355147 12 C 0.527346 13 C 0.587941 14 C 0.075864 15 C 0.330739 16 C -0.152763 17 C 0.768083 18 C 0.513232 19 C -0.840485 20 C 0.131145 21 C 0.607858 22 C -0.062709 23 C -0.477503 24 C -0.104049 25 C 0.201982 26 C -0.091666 27 C 0.110371 28 C -0.088479 29 C 0.069480 30 C -0.100455 31 C 0.461145 Electronic spatial extent (au): = 101854.5957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3076 Y= -8.8530 Z= 5.9304 Tot= 10.6601 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.8541 YY= -307.7554 ZZ= -182.2622 XY= -7.9243 XZ= 37.0325 YZ= -35.6335 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.4365 YY= -83.4648 ZZ= 42.0284 XY= -7.9243 XZ= 37.0325 YZ= -35.6335 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1151.8364 YYY= -5553.0944 ZZZ= -5096.9543 XYY= -520.9065 XXY= -1394.4300 XXZ= -1157.0614 XZZ= 51.1029 YZZ= -2267.0187 YYZ= -2000.3787 XYZ= 194.8382 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7823.4448 YYYY= -79833.1157 ZZZZ= -108515.9481 XXXY= -8332.2594 XXXZ= -5429.6759 YYYX= -10123.9896 YYYZ= -37358.2186 ZZZX= -1096.5838 ZZZY= -50662.6705 XXYY= -12346.3633 XXZZ= -12478.2259 YYZZ= -34954.7741 XXYZ= -9033.1396 YYXZ= -893.3977 ZZXY= -7.7530 N-N= 2.805493945593D+03 E-N=-9.715570852526D+03 KE= 1.740988397264D+03 Exact polarizability: 215.821 -57.524 464.012 12.277-234.0001016.408 Approx polarizability: 320.147-227.5051230.670 257.581********2115.961 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 --- -4.6684 -1.0651 -0.0003 0.0008 0.0009 4.7343 Low frequencies --- 13.2970 17.3044 27.8955 Diagonal vibrational polarizability: 245.8207044 177.0690681 280.1501321 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 -- 12.9478 17.1775 27.8757 Red. masses -- 7.6416 4.2858 8.6313 Frc consts -- 0.0008 0.0007 0.0040 IR Inten -- 0.7012 0.0559 2.9117 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 0.20 0.06 0.03 2 9 -0.16 0.01 0.23 0.05 -0.06 -0.06 0.04 0.06 -0.09 3 9 0.11 -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 -0.08 0.07 0.01 5 1 0.11 -0.03 0.02 0.00 -0.01 -0.01 -0.08 0.08 0.06 6 7 -0.06 0.03 -0.11 0.04 0.04 0.03 -0.07 -0.21 0.09 7 7 -0.03 0.01 -0.08 0.00 0.04 0.03 -0.09 -0.14 -0.08 8 7 0.02 0.00 -0.08 0.00 0.03 0.02 -0.06 -0.07 0.00 9 7 0.09 -0.01 -0.00 -0.03 -0.00 -0.00 0.04 0.04 0.02 10 7 -0.18 0.04 -0.09 0.10 0.01 0.03 -0.23 -0.12 -0.01 11 6 -0.07 0.03 -0.10 0.03 0.04 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 0.08 -0.01 -0.06 -0.02 0.03 0.02 -0.05 0.04 -0.02 14 6 0.10 -0.02 0.00 -0.02 0.01 0.00 -0.06 0.07 -0.01 15 6 0.04 -0.02 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 0.07 -0.04 17 6 -0.09 -0.00 0.17 0.02 -0.04 -0.05 0.02 0.07 -0.07 18 6 -0.08 0.00 0.18 -0.01 -0.04 -0.05 0.02 0.06 -0.08 19 6 -0.01 -0.01 0.11 -0.04 -0.03 -0.03 -0.00 0.06 -0.05 20 6 0.05 -0.02 0.05 -0.04 -0.01 -0.01 -0.03 0.06 -0.02 21 6 0.14 -0.02 0.01 -0.04 0.00 -0.00 -0.03 0.07 -0.00 22 6 0.11 -0.02 0.00 -0.03 -0.00 -0.00 0.06 0.06 0.02 23 6 0.03 -0.01 -0.01 -0.02 -0.01 -0.00 0.24 0.04 0.05 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 0.00 0.03 26 6 -0.16 0.00 -0.06 -0.23 -0.02 -0.05 -0.00 -0.02 -0.00 27 6 -0.21 0.01 -0.07 -0.20 -0.02 -0.04 -0.07 -0.05 -0.01 28 6 -0.09 0.02 -0.06 0.04 0.00 0.02 -0.05 -0.05 0.02 29 6 0.07 0.02 -0.03 0.25 0.02 0.07 0.05 -0.03 0.06 30 6 0.12 0.01 -0.01 0.22 0.01 0.06 0.12 0.00 0.07 31 6 -0.14 0.03 -0.08 0.07 0.01 0.02 -0.15 -0.08 0.00 32 1 -0.12 0.04 -0.10 0.04 0.04 0.03 -0.13 -0.30 -0.07 33 1 0.04 0.00 -0.10 0.03 0.03 0.02 -0.03 -0.06 0.18 34 1 -0.05 -0.01 0.12 0.04 -0.03 -0.03 -0.01 0.07 -0.04 35 1 -0.13 0.01 0.24 -0.00 -0.06 -0.07 0.06 0.07 -0.12 36 1 0.16 -0.02 0.02 -0.05 0.00 -0.00 -0.09 0.07 -0.01 37 1 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.34 0.03 0.06 38 1 -0.26 -0.01 -0.07 -0.43 -0.04 -0.10 -0.03 -0.02 -0.03 39 1 -0.33 0.01 -0.10 -0.37 -0.03 -0.08 -0.15 -0.07 -0.05 40 1 0.16 0.03 -0.02 0.43 0.03 0.11 0.07 -0.03 0.08 41 1 0.24 0.01 0.01 0.38 0.02 0.10 0.19 0.02 0.10 42 1 0.09 -0.01 -0.06 -0.04 0.03 0.02 -0.05 0.04 -0.09 43 1 0.12 -0.02 -0.10 -0.02 0.04 0.03 -0.05 0.08 0.02 4 5 6 A A A Frequencies -- 30.3676 42.7870 44.6913 Red. masses -- 7.9930 6.9912 9.3833 Frc consts -- 0.0043 0.0075 0.0110 IR Inten -- 0.5846 1.3246 2.2185 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 0.05 -0.08 0.12 -0.05 0.03 0.02 -0.11 0.00 2 9 -0.16 -0.00 0.13 -0.19 0.10 0.04 0.12 0.12 -0.12 3 9 -0.01 0.06 -0.07 0.02 -0.05 -0.04 -0.16 0.02 0.24 4 8 0.06 0.06 -0.02 -0.12 -0.04 -0.05 0.01 -0.02 -0.07 5 1 0.07 0.04 -0.06 -0.13 -0.03 0.01 0.01 -0.03 -0.06 6 7 0.28 -0.18 0.18 0.14 0.06 0.03 0.12 -0.04 0.04 7 7 -0.00 -0.10 -0.07 0.21 0.02 0.13 -0.16 -0.02 -0.06 8 7 0.08 -0.01 0.03 -0.01 -0.02 0.05 0.01 0.00 -0.00 9 7 -0.03 0.04 -0.04 -0.07 -0.05 -0.03 0.01 -0.11 -0.01 10 7 0.10 -0.09 0.03 -0.03 0.10 -0.07 0.03 0.24 -0.13 11 6 0.12 -0.20 0.02 0.29 0.07 0.11 -0.09 -0.05 -0.03 12 6 0.25 -0.06 0.18 -0.04 0.00 -0.01 0.17 -0.01 0.06 13 6 0.02 0.10 -0.01 -0.08 -0.06 0.04 -0.01 0.02 -0.01 14 6 0.02 0.06 -0.03 -0.10 -0.04 -0.03 -0.00 -0.03 -0.01 15 6 -0.01 0.04 -0.01 -0.07 -0.01 -0.04 -0.02 0.02 0.03 16 6 -0.05 0.03 0.04 -0.12 0.03 -0.02 0.06 0.05 -0.06 17 6 -0.11 0.01 0.08 -0.12 0.06 0.00 0.04 0.09 -0.01 18 6 -0.14 0.01 0.08 -0.05 0.06 -0.00 -0.08 0.09 0.14 19 6 -0.10 0.03 0.02 0.00 0.03 -0.02 -0.15 0.06 0.23 20 6 -0.04 0.04 -0.02 -0.01 -0.01 -0.04 -0.11 0.03 0.17 21 6 0.00 0.06 -0.03 -0.13 -0.05 -0.04 -0.00 -0.09 0.01 22 6 -0.03 0.05 -0.04 -0.05 -0.05 -0.02 0.01 -0.11 -0.01 23 6 -0.08 0.03 -0.08 0.17 -0.05 0.05 0.02 -0.11 0.01 24 6 -0.05 0.03 -0.06 0.05 -0.05 0.01 0.01 -0.10 -0.01 25 6 -0.04 0.01 -0.04 0.04 -0.03 -0.00 0.01 -0.06 -0.02 26 6 -0.02 -0.01 -0.06 0.02 -0.01 0.01 0.01 -0.01 0.02 27 6 0.02 -0.04 -0.04 0.00 0.02 -0.00 0.01 0.06 -0.00 28 6 0.03 -0.04 -0.01 0.01 0.03 -0.03 0.01 0.07 -0.07 29 6 0.00 -0.02 0.00 0.03 0.01 -0.04 0.01 0.02 -0.12 30 6 -0.03 0.00 -0.02 0.05 -0.02 -0.03 0.01 -0.05 -0.09 31 6 0.07 -0.07 0.01 -0.01 0.06 -0.05 0.02 0.15 -0.10 32 1 0.10 -0.29 -0.03 0.45 0.11 0.17 -0.18 -0.07 -0.06 33 1 0.34 -0.00 0.28 -0.20 -0.03 -0.07 0.32 0.01 0.11 34 1 -0.04 0.03 0.04 -0.18 0.03 -0.01 0.15 0.05 -0.17 35 1 -0.19 -0.00 0.12 -0.05 0.10 0.02 -0.10 0.10 0.18 36 1 0.01 0.06 -0.02 -0.19 -0.04 -0.05 -0.02 -0.09 0.05 37 1 -0.11 0.03 -0.10 0.29 -0.05 0.08 0.03 -0.10 0.01 38 1 -0.02 -0.01 -0.08 0.00 -0.01 0.03 0.01 -0.02 0.07 39 1 0.03 -0.05 -0.05 -0.02 0.04 0.01 0.01 0.10 0.04 40 1 0.01 -0.02 0.03 0.04 0.01 -0.07 0.01 0.02 -0.18 41 1 -0.05 0.02 -0.01 0.06 -0.04 -0.04 0.01 -0.09 -0.13 42 1 -0.02 0.12 -0.09 -0.07 -0.08 0.09 -0.05 0.03 -0.02 43 1 0.03 0.18 0.06 -0.14 -0.10 0.06 0.01 0.05 -0.01 7 8 9 A A A Frequencies -- 58.2522 63.3141 86.1404 Red. masses -- 7.8323 7.5002 8.0612 Frc consts -- 0.0157 0.0177 0.0352 IR Inten -- 0.1804 0.7623 0.3554 Atom AN X Y Z X Y Z X Y Z 1 16 0.18 -0.02 0.05 0.14 0.03 0.01 -0.04 -0.04 -0.09 2 9 -0.05 0.04 0.05 0.07 -0.03 -0.00 -0.03 -0.08 0.11 3 9 0.13 -0.03 -0.07 -0.07 0.06 0.07 -0.02 0.10 -0.04 4 8 0.02 -0.01 0.00 0.06 0.03 0.02 0.08 0.10 0.04 5 1 0.02 -0.03 0.06 0.06 0.03 0.03 0.09 0.06 -0.02 6 7 0.01 0.03 0.03 -0.18 -0.09 -0.03 -0.21 -0.05 0.13 7 7 -0.23 0.02 -0.01 0.25 -0.05 -0.01 0.08 0.02 0.04 8 7 -0.00 0.03 0.04 0.01 -0.03 -0.03 0.02 0.08 0.09 9 7 -0.17 -0.03 -0.03 -0.07 0.02 -0.03 0.01 -0.09 0.04 10 7 0.25 0.06 0.05 0.25 -0.01 0.06 -0.03 0.24 -0.17 11 6 -0.22 0.03 -0.01 0.13 -0.09 -0.01 -0.06 -0.06 0.06 12 6 0.13 0.03 0.06 -0.25 -0.05 -0.04 -0.15 0.04 0.15 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 0.01 0.02 0.11 0.05 15 6 0.01 -0.00 0.00 0.03 0.02 0.02 0.01 0.07 0.03 16 6 -0.04 0.01 0.04 0.07 0.00 -0.01 -0.01 0.03 0.08 17 6 0.01 0.02 0.00 0.02 -0.01 0.03 0.01 -0.03 0.03 18 6 0.12 0.03 -0.08 -0.08 -0.01 0.10 0.07 -0.03 -0.10 19 6 0.17 0.01 -0.11 -0.12 0.01 0.11 0.08 0.01 -0.14 20 6 0.10 -0.01 -0.06 -0.05 0.03 0.07 0.02 0.06 -0.05 21 6 -0.07 -0.01 -0.00 0.04 0.04 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 0.11 -0.03 0.03 0.04 0.01 -0.02 -0.03 -0.12 -0.08 24 6 -0.09 -0.04 -0.01 -0.07 0.01 -0.04 0.01 -0.14 -0.00 25 6 -0.15 -0.03 -0.03 -0.14 -0.00 -0.05 0.04 -0.14 0.00 26 6 -0.14 -0.02 -0.02 -0.13 -0.01 -0.06 0.04 -0.10 0.03 27 6 -0.09 -0.01 -0.01 -0.09 -0.01 -0.04 0.04 -0.05 0.02 28 6 -0.04 -0.00 -0.01 -0.06 -0.01 -0.03 0.04 -0.04 -0.04 29 6 -0.10 -0.02 -0.04 -0.11 -0.01 -0.04 0.06 -0.08 -0.08 30 6 -0.15 -0.03 -0.04 -0.16 -0.00 -0.05 0.06 -0.13 -0.05 31 6 0.10 0.03 0.02 0.09 -0.01 0.01 0.01 0.07 -0.10 32 1 -0.38 0.03 -0.04 0.27 -0.12 -0.00 -0.05 -0.12 0.03 33 1 0.33 0.03 0.09 -0.48 -0.04 -0.05 -0.24 0.08 0.19 34 1 -0.13 0.01 0.10 0.15 0.01 -0.05 -0.04 0.03 0.15 35 1 0.16 0.05 -0.11 -0.13 -0.03 0.14 0.11 -0.05 -0.17 36 1 -0.15 -0.01 -0.02 0.01 0.04 0.00 -0.03 0.05 0.11 37 1 0.23 -0.04 0.06 0.07 0.01 -0.02 -0.05 -0.14 -0.12 38 1 -0.16 -0.03 -0.01 -0.14 -0.01 -0.07 0.04 -0.11 0.07 39 1 -0.06 0.00 0.00 -0.06 -0.01 -0.04 0.04 -0.01 0.05 40 1 -0.08 -0.01 -0.04 -0.10 -0.01 -0.03 0.06 -0.07 -0.12 41 1 -0.17 -0.04 -0.06 -0.18 -0.00 -0.05 0.06 -0.17 -0.08 42 1 -0.00 0.00 0.07 0.04 0.05 -0.10 -0.04 0.19 0.00 43 1 -0.01 -0.01 0.03 0.07 0.08 -0.01 0.03 0.23 0.12 10 11 12 A A A Frequencies -- 104.0137 128.3006 138.9033 Red. masses -- 6.7110 7.7643 9.5805 Frc consts -- 0.0428 0.0753 0.1089 IR Inten -- 3.2319 1.4626 1.1942 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.04 -0.01 0.07 -0.06 -0.03 -0.03 -0.02 2 9 -0.04 -0.01 0.03 0.06 -0.04 -0.06 -0.15 0.02 0.08 3 9 -0.11 0.04 0.09 0.09 0.04 -0.18 -0.18 -0.01 0.17 4 8 -0.02 0.02 0.00 -0.20 0.04 0.06 -0.04 -0.03 -0.02 5 1 -0.02 0.00 0.10 -0.22 0.15 0.05 -0.04 -0.01 -0.06 6 7 0.18 -0.02 -0.06 0.05 0.05 -0.02 -0.11 0.03 0.08 7 7 0.00 -0.00 -0.16 -0.07 -0.02 0.10 0.01 0.01 0.16 8 7 -0.12 0.02 -0.15 -0.01 -0.08 0.04 0.10 -0.01 0.14 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 0.17 -0.03 -0.11 -0.03 0.06 0.06 -0.11 0.03 0.12 12 6 0.01 0.01 -0.09 0.06 -0.04 -0.03 0.01 -0.00 0.11 13 6 -0.06 0.06 -0.14 -0.02 -0.15 0.05 0.01 -0.04 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 0.02 -0.02 -0.06 16 6 -0.10 0.02 0.08 0.04 0.02 -0.04 0.01 -0.01 -0.06 17 6 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 -0.03 18 6 0.14 0.00 -0.17 -0.14 -0.01 0.06 0.08 -0.00 -0.10 19 6 0.11 0.01 -0.15 -0.13 -0.00 0.04 0.06 -0.00 -0.07 20 6 -0.03 0.02 0.01 -0.00 0.03 -0.05 -0.02 -0.02 -0.01 21 6 0.11 -0.02 0.07 0.07 0.08 0.03 0.05 -0.03 -0.01 22 6 0.13 -0.02 0.08 0.14 0.08 0.05 0.16 -0.03 0.00 23 6 -0.07 -0.03 0.03 0.03 0.00 -0.04 0.01 0.01 -0.02 24 6 0.03 -0.03 0.06 0.13 -0.01 0.04 0.16 0.02 -0.01 25 6 -0.03 -0.03 0.05 0.04 -0.07 0.03 0.08 0.07 -0.06 26 6 -0.06 -0.02 0.05 -0.03 -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 0.09 -0.12 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 -0.00 0.02 0.04 -0.02 0.00 -0.01 -0.01 -0.01 -0.09 32 1 0.29 -0.05 -0.10 -0.05 0.13 0.09 -0.19 0.05 0.11 33 1 -0.04 0.03 -0.08 0.11 -0.08 -0.08 0.05 -0.01 0.09 34 1 -0.18 0.02 0.16 0.11 0.02 -0.08 -0.02 -0.01 -0.05 35 1 0.27 0.01 -0.31 -0.21 -0.03 0.13 0.14 0.01 -0.17 36 1 0.15 -0.02 0.09 0.15 0.08 0.02 0.07 -0.04 -0.00 37 1 -0.17 -0.03 0.00 -0.06 -0.02 -0.10 -0.11 0.03 -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 -0.11 40 1 -0.09 -0.02 0.01 -0.15 -0.10 -0.00 -0.12 0.09 -0.17 41 1 -0.05 -0.04 0.03 -0.02 -0.07 0.03 0.05 0.05 -0.13 42 1 -0.10 0.08 -0.20 0.11 -0.19 0.14 0.01 -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 -- 154.8476 164.4824 174.4362 Red. masses -- 8.4379 8.7691 9.4756 Frc consts -- 0.1192 0.1398 0.1699 IR Inten -- 9.4939 14.6169 1.5830 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.11 -0.08 -0.02 0.09 -0.01 0.01 -0.10 0.10 2 9 -0.03 -0.09 0.17 -0.17 0.14 -0.04 -0.13 -0.05 0.12 3 9 -0.16 0.05 0.24 -0.08 -0.20 0.15 -0.13 0.25 -0.04 4 8 -0.16 0.02 0.11 0.17 -0.07 -0.03 -0.03 0.02 -0.22 5 1 -0.19 0.13 0.12 0.20 -0.17 -0.18 -0.05 0.08 -0.02 6 7 0.08 0.04 -0.09 -0.08 -0.01 0.02 -0.06 -0.00 -0.08 7 7 -0.06 -0.05 0.08 0.07 0.02 -0.01 0.07 -0.04 0.03 8 7 -0.03 -0.14 -0.01 0.11 0.05 0.02 0.17 -0.07 0.01 9 7 -0.14 0.08 -0.05 0.04 0.10 -0.01 -0.01 -0.06 -0.01 10 7 -0.07 0.08 -0.13 0.04 0.31 -0.05 -0.08 0.08 0.07 11 6 0.00 0.05 0.02 -0.05 -0.02 -0.01 -0.07 0.01 -0.03 12 6 0.05 -0.09 -0.10 0.02 0.03 0.04 0.09 -0.05 -0.06 13 6 0.01 -0.19 0.02 0.04 0.06 0.00 0.11 -0.09 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 0.02 -0.13 -0.11 0.16 0.11 -0.16 16 6 0.06 -0.01 0.06 0.00 -0.08 -0.15 0.20 0.09 -0.18 17 6 0.06 -0.04 0.05 -0.02 0.01 -0.07 0.01 0.03 -0.07 18 6 0.12 -0.04 -0.05 0.05 0.01 -0.02 -0.07 0.02 -0.08 19 6 0.08 0.00 -0.03 0.05 -0.03 0.02 -0.05 0.03 -0.11 20 6 -0.01 0.02 0.07 -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 0.07 -0.02 0.03 -0.09 0.00 23 6 0.01 0.06 -0.09 0.02 0.10 -0.01 -0.07 -0.03 0.08 24 6 -0.09 0.04 -0.07 0.05 0.10 -0.00 -0.07 -0.01 0.03 25 6 -0.05 -0.01 -0.06 0.03 0.03 0.03 -0.06 0.00 0.05 26 6 0.01 -0.04 -0.08 0.02 -0.05 -0.03 -0.04 0.01 0.07 27 6 0.09 -0.07 -0.04 -0.03 -0.16 0.01 0.02 -0.00 0.10 28 6 0.11 -0.07 -0.02 -0.07 -0.17 0.10 0.03 -0.00 0.13 29 6 0.08 -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 -0.04 0.00 0.09 31 6 0.05 -0.04 -0.05 -0.03 -0.07 0.07 -0.01 0.02 0.12 32 1 -0.00 0.15 0.07 -0.10 -0.05 -0.04 -0.17 0.04 -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 -0.19 0.29 0.09 -0.19 35 1 0.17 -0.06 -0.12 0.07 0.06 -0.01 -0.15 -0.00 -0.01 36 1 0.05 0.10 -0.04 -0.06 0.00 -0.14 0.01 -0.10 -0.00 37 1 0.07 0.04 -0.10 0.01 0.10 -0.01 -0.10 -0.01 0.10 38 1 -0.01 -0.03 -0.12 0.05 -0.03 -0.09 -0.05 0.01 0.07 39 1 0.12 -0.08 -0.05 -0.03 -0.23 -0.05 0.04 -0.02 0.08 40 1 0.09 -0.04 0.04 -0.10 -0.12 0.23 0.02 -0.01 0.12 41 1 -0.03 0.00 -0.02 -0.02 0.08 0.18 -0.07 0.02 0.10 42 1 0.15 -0.23 0.08 -0.04 0.09 -0.02 0.16 -0.11 0.06 43 1 -0.06 -0.31 -0.02 0.06 0.12 0.04 0.03 -0.15 0.02 16 17 18 A A A Frequencies -- 190.9056 220.7427 239.6034 Red. masses -- 7.5563 7.2290 6.9562 Frc consts -- 0.1623 0.2075 0.2353 IR Inten -- 1.8847 6.3317 4.4859 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 -0.03 -0.02 -0.07 0.11 0.00 0.06 -0.11 2 9 0.04 -0.08 0.11 0.14 -0.06 -0.03 0.04 0.04 -0.11 3 9 0.00 0.08 0.05 0.00 0.10 -0.04 -0.07 -0.00 -0.02 4 8 0.01 0.01 -0.03 -0.01 -0.04 -0.16 0.09 0.00 -0.06 5 1 0.02 0.02 -0.09 -0.02 -0.06 0.09 0.10 -0.04 -0.04 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 0.06 8 7 -0.03 -0.01 -0.05 0.07 -0.01 0.05 0.25 -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 0.17 0.02 0.06 0.04 0.11 -0.13 -0.02 -0.03 0.12 11 6 0.03 -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 0.00 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 0.14 -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 -0.02 0.04 -0.04 0.01 0.08 -0.08 0.01 0.03 18 6 0.03 -0.02 0.03 0.02 0.01 -0.03 0.02 0.02 -0.07 19 6 0.03 0.01 0.00 -0.01 0.03 -0.02 -0.03 0.02 -0.03 20 6 0.04 0.05 0.02 -0.05 0.06 0.06 -0.10 0.00 0.03 21 6 -0.13 -0.01 -0.04 0.03 -0.11 -0.03 0.06 0.03 -0.01 22 6 -0.25 -0.01 -0.07 0.01 -0.08 -0.03 -0.04 0.05 -0.02 23 6 0.28 0.01 0.09 -0.04 0.09 0.08 0.07 -0.04 -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 -0.07 0.01 -0.08 0.05 26 6 0.09 0.01 0.04 0.06 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 0.10 28 6 -0.21 -0.01 -0.04 -0.01 -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 0.00 -0.14 -0.04 -0.03 0.09 0.06 32 1 0.05 -0.01 -0.05 -0.07 0.02 0.04 -0.21 0.08 -0.02 33 1 -0.01 -0.01 -0.05 0.03 -0.02 0.02 0.21 -0.11 -0.12 34 1 0.12 0.02 0.02 -0.23 0.05 0.28 -0.33 0.01 0.21 35 1 -0.01 -0.03 0.06 0.10 0.01 -0.13 0.12 0.02 -0.19 36 1 -0.12 -0.02 -0.02 0.08 -0.11 -0.02 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 -0.03 0.19 39 1 -0.20 -0.01 -0.04 0.04 -0.21 -0.20 -0.05 0.11 0.12 40 1 -0.17 -0.01 -0.04 -0.05 -0.06 0.19 0.00 0.03 -0.09 41 1 0.16 0.01 0.05 -0.00 0.20 0.08 0.02 -0.10 0.00 42 1 0.02 0.00 -0.05 -0.04 -0.02 0.04 0.17 -0.08 0.01 43 1 0.05 0.00 -0.05 -0.04 -0.01 0.06 -0.01 -0.10 0.08 19 20 21 A A A Frequencies -- 275.6277 286.0620 294.0632 Red. masses -- 10.3833 6.2078 6.7739 Frc consts -- 0.4648 0.2993 0.3451 IR Inten -- 3.9141 2.7049 3.3327 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.03 0.17 -0.14 -0.02 0.03 -0.04 0.03 -0.06 2 9 -0.12 0.18 -0.11 -0.02 0.02 -0.02 0.01 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 0.21 0.01 0.40 -0.09 0.03 0.12 0.32 -0.09 -0.09 5 1 0.25 -0.09 0.17 -0.10 0.13 -0.05 0.38 -0.35 -0.21 6 7 0.03 0.02 -0.10 -0.03 -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 0.02 -0.12 -0.01 0.11 0.04 -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 0.02 10 7 0.10 -0.05 -0.13 -0.12 -0.02 -0.08 -0.08 0.00 0.01 11 6 -0.01 0.03 -0.01 -0.02 -0.02 -0.05 0.04 0.05 0.12 12 6 0.05 -0.09 -0.10 0.06 0.03 0.00 -0.12 -0.10 -0.04 13 6 0.09 -0.03 0.01 0.03 0.01 -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 0.00 15 6 0.02 -0.02 -0.01 -0.01 -0.01 -0.00 0.03 -0.00 0.01 16 6 -0.01 -0.00 -0.05 -0.01 -0.01 -0.01 -0.00 0.02 0.02 17 6 -0.03 0.03 -0.06 -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 -0.00 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 0.02 0.07 0.11 0.06 0.01 0.04 -0.06 -0.04 -0.05 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 0.12 0.30 0.01 0.14 0.11 0.01 -0.01 24 6 -0.07 0.01 0.05 0.13 0.02 0.05 0.09 0.01 0.01 25 6 0.05 0.00 0.02 -0.10 0.01 -0.03 -0.04 -0.00 -0.02 26 6 0.10 -0.04 -0.02 -0.18 -0.02 -0.07 -0.10 0.00 -0.02 27 6 0.01 -0.05 -0.06 0.02 -0.02 -0.02 -0.00 0.01 0.01 28 6 -0.06 -0.05 -0.14 0.21 -0.01 0.02 0.10 0.02 0.05 29 6 0.02 -0.01 -0.08 -0.00 -0.00 -0.02 -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 -0.04 -0.06 -0.16 0.19 -0.01 0.01 0.09 0.02 0.05 32 1 -0.03 0.11 0.03 -0.07 -0.05 -0.08 0.15 0.14 0.19 33 1 0.08 -0.14 -0.18 0.09 0.05 0.03 -0.16 -0.15 -0.13 34 1 -0.05 -0.01 -0.02 -0.01 -0.01 -0.02 -0.04 0.02 0.03 35 1 -0.04 0.01 -0.07 0.01 -0.00 -0.03 0.00 0.01 -0.01 36 1 -0.05 0.07 0.15 0.16 0.00 0.11 -0.08 -0.03 -0.12 37 1 -0.10 0.02 0.15 0.49 0.02 0.20 0.15 0.00 -0.02 38 1 0.16 -0.03 -0.04 -0.32 -0.03 -0.12 -0.17 -0.01 -0.04 39 1 -0.01 -0.02 -0.04 0.01 -0.02 -0.02 -0.01 0.00 -0.00 40 1 0.01 -0.02 -0.04 -0.01 -0.01 0.00 -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 0.02 0.02 0.02 0.00 -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 -- 312.6862 344.2429 359.5040 Red. masses -- 10.4717 7.6313 4.7228 Frc consts -- 0.6032 0.5328 0.3596 IR Inten -- 6.5417 17.1097 12.0370 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.21 -0.18 0.01 0.06 -0.05 -0.03 -0.00 0.00 2 9 -0.01 0.05 -0.03 -0.06 0.14 -0.06 -0.06 0.02 -0.03 3 9 -0.03 0.02 -0.03 -0.06 0.29 -0.09 0.01 -0.12 -0.00 4 8 -0.03 0.05 0.35 -0.10 -0.25 0.04 0.01 0.12 -0.17 5 1 -0.02 0.13 -0.12 -0.12 -0.17 0.07 -0.01 0.18 -0.07 6 7 0.02 0.01 0.02 -0.02 -0.02 0.10 0.03 0.01 0.06 7 7 -0.04 -0.00 0.03 0.01 0.08 -0.08 -0.08 -0.00 0.05 8 7 -0.04 -0.01 0.01 -0.01 0.14 -0.02 -0.11 -0.01 0.02 9 7 0.03 -0.13 -0.19 -0.08 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 -0.01 0.02 0.01 0.07 12 6 -0.02 -0.00 0.01 -0.04 0.11 0.10 -0.08 -0.01 0.03 13 6 0.02 0.00 0.01 -0.03 -0.08 0.01 0.06 -0.01 0.02 14 6 0.04 0.07 0.04 0.02 -0.25 0.03 0.09 0.08 0.02 15 6 0.00 -0.00 0.00 0.05 -0.08 0.06 -0.01 0.02 0.00 16 6 -0.02 -0.01 0.02 0.01 -0.05 0.03 0.02 -0.01 -0.03 17 6 -0.01 0.00 0.01 0.02 -0.04 0.01 -0.01 -0.02 -0.03 18 6 0.00 -0.00 -0.01 0.05 -0.06 0.01 -0.01 -0.02 -0.05 19 6 -0.02 0.03 -0.01 0.02 -0.13 0.04 -0.05 -0.00 -0.01 20 6 -0.02 -0.00 -0.02 0.05 -0.05 0.06 -0.06 -0.01 -0.01 21 6 0.08 0.04 0.00 0.20 -0.12 0.00 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 0.07 -0.07 -0.13 0.05 0.02 -0.04 0.09 -0.00 0.04 24 6 0.02 -0.03 -0.13 -0.03 0.01 -0.02 -0.06 -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 0.02 0.17 -0.09 0.02 -0.02 0.03 0.03 0.00 0.00 27 6 0.01 0.04 -0.03 0.01 0.01 0.02 0.02 -0.00 0.00 28 6 -0.06 0.00 0.16 -0.03 0.01 -0.00 -0.03 -0.01 -0.02 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 0.03 -0.03 0.01 0.03 0.01 0.01 31 6 -0.07 -0.03 0.22 -0.03 0.02 -0.00 -0.04 -0.01 -0.02 32 1 0.03 0.02 0.04 0.04 -0.13 -0.06 0.08 0.03 0.09 33 1 -0.03 -0.01 0.00 -0.07 0.17 0.20 -0.11 -0.01 0.02 34 1 -0.04 -0.02 0.01 0.01 -0.05 0.03 0.05 -0.01 -0.06 35 1 0.02 -0.02 -0.05 0.07 -0.04 0.00 0.03 -0.03 -0.10 36 1 0.08 0.02 0.16 0.47 -0.11 -0.10 0.66 -0.02 0.23 37 1 0.10 -0.05 -0.09 0.13 0.01 -0.03 0.24 -0.00 0.08 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 0.04 -0.00 0.01 40 1 -0.06 0.02 0.21 0.02 -0.00 -0.03 0.02 0.00 0.01 41 1 -0.05 0.29 0.20 0.05 -0.04 0.00 0.06 0.01 0.02 42 1 0.06 -0.00 -0.01 -0.20 -0.06 0.17 0.19 -0.05 0.05 43 1 0.02 -0.01 -0.00 0.10 -0.07 -0.09 0.03 -0.11 -0.04 25 26 27 A A A Frequencies -- 376.1396 394.6285 401.3118 Red. masses -- 7.7302 3.3811 2.6090 Frc consts -- 0.6444 0.3102 0.2476 IR Inten -- 3.2812 28.0972 2.3166 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 -0.00 0.01 -0.01 2 9 0.05 -0.01 -0.20 -0.08 0.11 -0.05 0.04 -0.09 0.05 3 9 -0.05 0.05 0.20 0.04 0.07 -0.01 0.01 -0.02 0.01 4 8 -0.00 0.04 -0.01 -0.07 0.08 -0.09 -0.02 -0.09 0.07 5 1 -0.01 0.06 0.09 -0.10 0.12 0.31 -0.01 -0.09 -0.19 6 7 0.01 0.00 0.01 -0.00 0.02 -0.05 -0.01 0.02 -0.03 7 7 -0.02 -0.00 0.01 0.01 -0.05 0.07 0.01 -0.03 0.06 8 7 -0.03 -0.00 -0.00 0.03 -0.08 0.03 0.03 -0.06 0.03 9 7 -0.02 0.00 -0.01 0.01 -0.01 0.00 -0.03 0.01 -0.01 10 7 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.00 0.00 11 6 0.00 0.00 0.01 -0.02 0.03 0.02 -0.02 0.03 0.03 12 6 -0.02 -0.00 0.00 0.03 -0.06 -0.05 0.03 -0.04 -0.02 13 6 0.02 -0.00 0.01 -0.05 0.15 -0.04 -0.09 0.13 -0.05 14 6 0.02 0.02 0.00 -0.02 0.04 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 0.07 -0.06 17 6 -0.23 -0.05 0.11 0.06 -0.12 0.01 -0.03 0.08 -0.02 18 6 -0.25 -0.05 0.24 0.07 -0.13 0.06 -0.05 0.09 -0.01 19 6 0.26 -0.08 -0.24 0.03 -0.09 0.03 0.02 0.03 -0.01 20 6 0.27 0.01 -0.18 0.02 -0.01 0.07 0.02 -0.00 -0.02 21 6 0.05 0.01 0.01 -0.02 0.03 0.01 0.11 -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 -0.00 -0.01 0.00 0.03 0.01 -0.00 24 6 -0.01 0.00 -0.00 0.01 -0.01 0.00 -0.03 0.01 -0.01 25 6 -0.00 -0.01 0.00 0.01 0.02 -0.01 -0.02 -0.01 -0.00 26 6 0.00 -0.00 0.00 -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 0.03 0.00 0.01 28 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.02 0.00 -0.01 29 6 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.01 30 6 0.00 -0.01 0.00 -0.01 0.02 -0.00 0.03 -0.01 0.01 31 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.03 0.00 -0.01 32 1 0.02 0.01 0.01 -0.05 0.09 0.05 -0.05 0.07 0.04 33 1 -0.02 -0.00 0.00 0.05 -0.11 -0.12 0.05 -0.07 -0.07 34 1 -0.08 0.00 0.12 0.16 -0.11 0.07 -0.03 0.07 -0.13 35 1 -0.41 0.02 0.48 0.03 -0.16 0.08 -0.04 0.14 0.02 36 1 0.06 0.00 0.03 -0.04 0.02 0.03 0.26 -0.05 0.01 37 1 0.03 0.00 0.02 -0.01 -0.02 -0.01 0.09 0.01 0.01 38 1 0.00 -0.00 0.01 -0.00 0.02 -0.03 -0.02 -0.01 0.01 39 1 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.07 0.01 0.03 40 1 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.01 41 1 0.01 -0.01 -0.00 -0.02 0.03 0.00 0.07 -0.01 0.01 42 1 0.05 -0.01 0.01 -0.29 0.25 -0.37 -0.42 0.25 -0.36 43 1 0.02 -0.02 -0.01 0.09 0.50 0.15 0.11 0.52 0.13 28 29 30 A A A Frequencies -- 406.6384 445.2575 450.7765 Red. masses -- 2.9320 8.5111 5.4247 Frc consts -- 0.2856 0.9942 0.6495 IR Inten -- 0.0031 268.9428 44.8777 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 0.04 -0.06 -0.00 0.05 -0.06 2 9 -0.00 0.01 -0.00 -0.17 -0.20 -0.13 0.07 0.08 0.06 3 9 -0.00 0.00 -0.00 0.22 0.10 0.14 -0.09 -0.02 -0.07 4 8 0.00 0.01 -0.01 0.09 -0.01 -0.00 0.00 -0.02 -0.07 5 1 0.00 0.00 0.03 0.11 -0.18 0.26 0.03 -0.03 -0.54 6 7 0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 -0.03 7 7 0.00 0.00 -0.01 0.04 0.01 -0.03 0.03 -0.00 -0.03 8 7 -0.00 0.01 -0.00 0.03 0.02 -0.01 0.02 0.01 -0.01 9 7 0.00 -0.00 0.00 -0.02 -0.07 0.10 0.01 -0.09 0.18 10 7 0.00 0.00 -0.00 0.02 0.02 -0.03 0.07 0.02 -0.05 11 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 -0.01 -0.03 12 6 -0.00 0.00 0.00 0.03 0.01 -0.01 0.03 0.00 -0.02 13 6 0.01 -0.01 0.00 -0.03 -0.05 0.02 -0.02 -0.01 0.02 14 6 0.00 0.01 -0.00 -0.05 0.00 0.06 -0.04 -0.02 0.04 15 6 0.00 0.00 0.00 -0.09 0.08 0.05 -0.01 -0.04 0.05 16 6 0.00 -0.01 0.01 -0.03 0.16 -0.13 0.06 -0.05 0.01 17 6 0.00 -0.01 0.00 -0.12 -0.02 -0.24 0.04 0.02 0.09 18 6 0.01 -0.01 0.00 -0.03 0.01 -0.09 -0.03 0.00 0.06 19 6 -0.00 -0.00 0.00 0.00 -0.20 0.09 0.06 0.05 -0.09 20 6 -0.00 0.00 0.00 0.07 0.08 0.23 -0.03 -0.05 -0.07 21 6 -0.02 0.01 -0.00 -0.03 0.01 0.08 -0.07 -0.02 0.09 22 6 0.01 -0.00 0.00 -0.01 0.01 0.08 0.02 0.01 0.13 23 6 -0.01 -0.00 -0.00 0.03 -0.11 0.00 0.08 -0.14 0.01 24 6 -0.00 -0.00 0.00 -0.02 -0.11 0.06 -0.06 -0.13 0.09 25 6 0.01 0.00 0.00 -0.03 0.09 -0.02 -0.15 0.11 -0.02 26 6 -0.20 -0.01 -0.05 0.01 0.08 -0.06 0.01 0.09 -0.05 27 6 0.20 0.01 0.05 0.03 0.00 -0.04 0.09 0.00 -0.02 28 6 0.00 -0.00 -0.00 -0.01 -0.02 -0.01 -0.04 -0.03 -0.04 29 6 -0.20 -0.02 -0.05 0.01 0.05 0.04 0.06 0.08 0.07 30 6 0.20 0.02 0.05 -0.01 0.12 0.00 -0.02 0.15 0.01 31 6 -0.00 -0.00 -0.00 -0.03 -0.09 0.00 -0.12 -0.13 -0.05 32 1 0.00 -0.01 -0.01 -0.02 -0.03 -0.04 -0.02 -0.01 -0.04 33 1 -0.00 0.01 0.01 0.05 0.02 0.01 0.05 0.00 -0.02 34 1 0.00 -0.01 0.01 0.04 0.16 -0.03 0.06 -0.05 -0.12 35 1 0.00 -0.01 -0.00 0.06 0.26 0.01 -0.09 -0.08 0.07 36 1 -0.04 0.01 -0.01 -0.03 0.01 0.07 -0.11 -0.01 0.04 37 1 0.02 -0.01 0.00 0.07 -0.17 -0.08 0.15 -0.23 -0.10 38 1 -0.46 -0.03 -0.12 0.05 0.09 -0.13 0.11 0.11 -0.13 39 1 0.42 0.03 0.10 0.06 -0.03 -0.06 0.21 -0.01 -0.02 40 1 -0.45 -0.03 -0.11 0.02 0.04 0.12 0.16 0.07 0.20 41 1 0.42 0.04 0.11 -0.00 0.15 0.03 0.06 0.19 0.05 42 1 0.04 -0.02 0.03 0.10 -0.10 0.15 -0.00 -0.02 0.04 43 1 -0.01 -0.05 -0.01 -0.13 -0.20 -0.03 -0.02 -0.04 0.00 31 32 33 A A A Frequencies -- 461.9444 484.0516 484.7370 Red. masses -- 5.6096 1.4887 3.0061 Frc consts -- 0.7053 0.2055 0.4162 IR Inten -- 0.9216 28.3513 7.9541 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.03 -0.03 -0.02 0.01 -0.01 -0.02 -0.01 -0.00 2 9 0.03 0.01 0.03 0.03 0.00 0.03 0.00 0.02 0.03 3 9 -0.04 -0.04 -0.03 -0.03 -0.03 0.00 0.00 -0.04 -0.03 4 8 -0.00 -0.03 -0.03 0.00 -0.01 -0.02 0.06 -0.03 0.01 5 1 -0.01 -0.03 0.09 -0.04 -0.05 0.94 0.04 -0.17 0.75 6 7 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.01 7 7 0.01 0.00 -0.00 -0.01 0.00 0.00 0.02 0.01 -0.00 8 7 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 9 7 -0.11 -0.05 0.06 -0.01 -0.02 0.02 0.02 0.02 -0.04 10 7 -0.10 0.00 -0.06 0.00 0.01 0.00 0.00 0.01 0.04 11 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 0.01 0.00 -0.00 -0.01 0.00 0.00 0.01 0.01 0.01 13 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.04 -0.04 -0.00 14 6 0.01 -0.04 0.05 0.02 -0.02 0.01 -0.03 -0.01 0.01 15 6 -0.03 -0.01 0.05 0.06 -0.01 -0.07 -0.16 0.04 0.13 16 6 0.04 0.01 -0.04 -0.03 0.01 0.03 0.11 0.00 -0.08 17 6 0.01 0.04 0.01 0.02 0.03 -0.01 0.04 0.00 -0.01 18 6 -0.06 0.04 0.01 -0.00 0.03 -0.04 -0.08 0.01 0.07 19 6 0.04 0.01 -0.08 -0.07 -0.00 0.04 0.13 0.04 -0.17 20 6 -0.04 -0.02 -0.03 0.04 -0.02 -0.07 -0.13 0.05 0.07 21 6 0.07 -0.03 0.08 0.00 0.01 -0.01 0.02 -0.00 -0.01 22 6 -0.12 0.00 0.04 0.01 0.02 0.01 0.01 -0.00 -0.02 23 6 -0.14 -0.08 -0.05 0.02 -0.04 0.01 0.02 0.03 -0.00 24 6 0.05 -0.07 0.07 0.00 -0.04 0.01 0.01 0.02 -0.03 25 6 0.28 0.08 0.08 -0.01 0.01 -0.01 -0.02 -0.03 -0.03 26 6 0.03 0.05 -0.02 0.00 0.02 -0.02 -0.00 -0.01 -0.01 27 6 -0.17 -0.01 -0.07 0.01 0.00 -0.01 0.02 0.00 -0.00 28 6 0.09 -0.00 0.01 -0.00 -0.00 0.00 -0.01 0.01 0.01 29 6 -0.18 0.03 -0.02 0.01 0.01 0.01 0.03 -0.02 -0.01 30 6 0.01 0.08 0.01 -0.00 0.02 -0.01 -0.00 -0.04 -0.01 31 6 0.28 -0.04 0.07 -0.02 -0.02 0.01 -0.04 0.03 0.01 32 1 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.02 -0.01 33 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.02 0.02 34 1 0.06 0.02 -0.09 -0.14 0.01 0.17 0.28 0.00 -0.09 35 1 -0.12 0.03 0.07 -0.01 0.03 -0.03 -0.22 -0.03 0.20 36 1 0.18 -0.03 0.07 -0.03 0.01 -0.04 0.03 -0.00 -0.02 37 1 -0.20 -0.13 -0.14 0.04 -0.06 -0.02 0.04 0.05 0.03 38 1 -0.12 0.05 -0.12 0.01 0.02 -0.03 0.01 -0.02 0.02 39 1 -0.40 -0.05 -0.14 0.03 -0.01 -0.02 0.05 -0.00 0.00 40 1 -0.43 0.00 -0.03 0.02 0.01 0.02 0.06 -0.01 -0.03 41 1 -0.16 0.09 -0.02 0.00 0.03 0.00 0.01 -0.03 -0.00 42 1 -0.05 0.01 -0.02 -0.06 0.03 -0.04 0.02 -0.07 0.08 43 1 0.05 0.04 0.00 0.05 0.06 0.01 -0.11 -0.13 -0.02 34 35 36 A A A Frequencies -- 537.8031 544.6785 559.5207 Red. masses -- 6.1573 7.5207 6.2667 Frc consts -- 1.0493 1.3146 1.1559 IR Inten -- 591.4119 45.7867 1.6496 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 -0.04 -0.03 0.13 0.13 -0.07 -0.03 -0.01 2 9 -0.06 0.02 -0.06 -0.02 0.01 -0.02 0.03 -0.00 0.04 3 9 0.09 -0.04 0.09 0.04 -0.02 0.04 -0.02 0.05 -0.01 4 8 0.06 -0.10 0.07 0.02 -0.04 0.02 0.06 0.04 -0.02 5 1 0.10 -0.29 0.07 0.06 -0.11 -0.34 0.10 -0.16 -0.02 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 0.01 -0.01 -0.05 0.04 -0.14 0.01 -0.04 10 7 0.02 -0.04 -0.10 -0.08 0.12 0.23 -0.10 -0.02 -0.02 11 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 12 6 0.02 0.01 0.01 0.01 0.00 0.00 0.04 0.00 0.00 13 6 -0.12 -0.04 -0.03 -0.06 -0.01 -0.01 -0.15 -0.03 -0.02 14 6 -0.10 -0.03 -0.07 -0.05 -0.02 -0.02 -0.13 0.06 -0.04 15 6 -0.01 0.17 -0.11 0.00 0.07 -0.05 -0.04 -0.04 -0.03 16 6 0.03 -0.07 0.07 0.01 -0.03 0.04 -0.02 -0.04 -0.03 17 6 0.04 -0.15 0.02 0.02 -0.07 0.01 0.03 0.01 0.00 18 6 0.06 -0.15 0.04 0.03 -0.07 0.01 0.04 0.01 0.05 19 6 -0.14 0.30 -0.02 -0.07 0.13 -0.00 0.02 -0.03 0.07 20 6 -0.01 0.23 -0.12 0.01 0.09 -0.06 0.07 -0.05 -0.02 21 6 0.06 -0.07 -0.02 0.02 -0.02 0.01 0.01 0.08 0.02 22 6 -0.01 -0.02 -0.01 -0.02 0.02 0.03 0.37 0.03 0.10 23 6 0.01 0.01 -0.03 -0.02 -0.13 0.05 0.11 0.01 0.03 24 6 -0.03 0.02 0.04 0.00 -0.12 -0.06 -0.16 0.01 -0.05 25 6 -0.02 0.04 0.09 0.06 -0.07 -0.20 -0.04 -0.00 -0.02 26 6 -0.01 -0.00 0.09 0.06 0.02 -0.21 0.11 0.01 0.02 27 6 -0.03 -0.02 0.08 0.04 0.06 -0.21 -0.09 -0.02 -0.02 28 6 0.01 -0.01 -0.03 -0.03 0.04 0.06 -0.14 -0.02 -0.03 29 6 -0.03 0.06 0.05 0.03 -0.11 -0.12 -0.08 -0.02 -0.02 30 6 -0.01 0.06 0.06 0.06 -0.10 -0.15 0.10 0.00 0.02 31 6 0.04 -0.03 -0.09 -0.04 -0.01 0.26 0.27 0.06 0.06 32 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 33 1 0.05 0.01 0.02 0.03 0.00 0.01 0.08 0.00 0.01 34 1 0.14 -0.08 0.30 0.04 -0.04 0.10 -0.09 -0.04 -0.00 35 1 0.03 -0.38 -0.12 0.01 -0.18 -0.05 0.04 0.04 0.06 36 1 0.27 -0.07 0.00 0.15 -0.02 0.02 -0.25 0.09 -0.03 37 1 0.08 -0.01 -0.04 0.01 -0.17 0.01 0.25 0.02 0.09 38 1 -0.01 0.00 0.05 0.05 0.01 -0.13 0.30 0.02 0.07 39 1 -0.06 0.04 0.12 0.07 -0.08 -0.32 0.03 -0.02 0.00 40 1 -0.05 0.05 0.12 0.07 -0.07 -0.29 0.04 -0.01 0.01 41 1 -0.01 0.04 0.04 0.04 -0.06 -0.11 0.29 0.02 0.08 42 1 -0.13 -0.04 0.03 -0.06 -0.02 0.01 0.00 -0.09 0.11 43 1 -0.17 -0.06 -0.01 -0.08 -0.02 -0.00 -0.32 -0.19 -0.01 37 38 39 A A A Frequencies -- 569.3367 571.0813 581.4547 Red. masses -- 3.7960 6.4703 3.5914 Frc consts -- 0.7250 1.2433 0.7154 IR Inten -- 43.3292 4.0875 46.1033 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.03 0.00 -0.00 0.05 0.00 0.02 0.01 -0.00 2 9 -0.01 0.00 0.06 -0.00 0.01 -0.03 -0.03 0.01 0.00 3 9 -0.04 0.02 0.01 0.02 -0.02 0.00 -0.00 -0.03 0.02 4 8 0.05 0.04 -0.02 -0.03 -0.03 0.01 -0.03 -0.02 0.01 5 1 0.09 -0.12 -0.19 -0.05 0.05 0.06 -0.05 0.09 -0.08 6 7 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 7 7 0.04 -0.00 -0.00 -0.02 -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 0.02 0.01 0.01 0.00 -0.04 0.02 0.10 0.00 0.01 10 7 0.03 -0.03 0.03 -0.02 -0.12 0.06 -0.07 -0.00 -0.03 11 6 -0.01 -0.01 -0.01 0.01 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 0.06 0.01 0.01 0.08 0.02 0.01 14 6 -0.10 0.05 0.01 0.05 -0.03 0.02 0.07 -0.03 0.03 15 6 -0.07 -0.03 0.04 0.04 0.03 -0.01 -0.01 0.02 0.06 16 6 -0.07 -0.01 0.02 0.04 0.02 0.00 -0.03 0.04 0.05 17 6 0.21 0.01 -0.18 -0.09 -0.01 0.08 0.12 -0.01 -0.13 18 6 -0.01 0.01 0.06 -0.01 -0.01 -0.04 -0.05 -0.01 -0.00 19 6 -0.02 -0.03 0.06 -0.02 0.02 -0.04 -0.02 -0.00 -0.03 20 6 0.13 -0.05 -0.11 -0.05 0.03 0.03 0.00 0.02 -0.03 21 6 0.05 0.05 0.06 -0.03 -0.04 -0.00 -0.02 -0.04 -0.02 22 6 -0.10 0.01 -0.02 0.00 -0.02 0.02 -0.14 -0.02 -0.04 23 6 -0.03 0.01 -0.01 0.01 -0.05 0.01 0.00 0.01 0.00 24 6 0.03 0.01 0.00 -0.01 -0.04 0.01 0.02 0.00 0.01 25 6 0.04 0.03 -0.01 -0.02 0.11 -0.06 -0.16 -0.02 -0.03 26 6 -0.03 0.02 -0.02 0.02 0.11 -0.04 0.03 -0.00 0.02 27 6 0.02 -0.05 0.02 -0.02 -0.19 0.08 -0.01 0.01 -0.00 28 6 0.06 -0.03 0.03 -0.04 -0.15 0.05 -0.20 -0.01 -0.05 29 6 0.02 -0.06 0.01 -0.00 -0.22 0.03 -0.02 0.01 -0.00 30 6 -0.03 0.01 -0.03 0.03 0.09 -0.06 0.05 0.00 0.02 31 6 -0.09 0.13 -0.06 0.05 0.47 -0.14 0.21 -0.01 0.06 32 1 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 33 1 0.08 0.00 0.00 -0.03 -0.00 -0.01 -0.05 -0.00 -0.01 34 1 -0.38 -0.01 0.21 0.17 0.02 -0.07 -0.16 0.04 0.15 35 1 -0.31 -0.01 0.39 0.12 -0.02 -0.19 -0.26 -0.04 0.22 36 1 0.27 0.03 0.14 -0.11 -0.04 -0.03 0.08 -0.04 0.01 37 1 -0.04 0.03 0.01 0.01 -0.09 -0.04 -0.07 0.01 -0.01 38 1 -0.11 0.02 -0.09 0.12 0.14 -0.21 0.39 0.02 0.11 39 1 -0.04 -0.10 -0.03 0.07 -0.33 -0.02 0.32 0.05 0.09 40 1 -0.06 -0.08 0.03 0.01 -0.25 0.20 0.30 0.04 0.07 41 1 -0.13 0.04 -0.02 0.04 0.24 0.06 0.38 0.02 0.10 42 1 0.01 -0.07 0.09 -0.02 0.04 -0.05 0.02 0.04 -0.05 43 1 -0.24 -0.14 -0.01 0.14 0.09 0.01 0.17 0.09 0.01 40 41 42 A A A Frequencies -- 594.4898 602.4131 638.6701 Red. masses -- 3.9288 7.5786 8.6153 Frc consts -- 0.8181 1.6204 2.0705 IR Inten -- 42.3682 66.5867 823.3318 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.05 -0.00 -0.01 0.10 0.08 0.01 -0.14 -0.07 2 9 -0.05 0.00 -0.01 -0.01 -0.13 -0.01 -0.10 -0.17 -0.11 3 9 0.01 -0.03 0.02 -0.05 0.10 -0.07 -0.05 0.04 -0.07 4 8 -0.06 -0.04 0.02 -0.01 0.05 0.05 -0.03 -0.04 -0.07 5 1 -0.09 0.16 -0.19 -0.02 0.09 0.15 -0.08 0.08 0.23 6 7 0.02 0.01 0.02 0.01 0.02 0.05 0.04 -0.01 -0.03 7 7 -0.05 0.00 0.01 -0.06 0.01 0.04 -0.03 -0.01 -0.04 8 7 0.01 -0.00 -0.00 0.03 -0.01 -0.01 0.02 0.01 0.02 9 7 -0.08 -0.04 -0.05 0.04 -0.17 -0.04 -0.05 0.17 0.15 10 7 0.03 -0.00 -0.01 0.01 -0.02 -0.05 -0.02 0.01 0.07 11 6 0.01 0.01 0.02 0.00 0.01 0.05 0.02 -0.01 -0.03 12 6 -0.05 -0.00 0.00 -0.05 -0.01 0.03 -0.04 0.00 -0.04 13 6 0.13 0.02 -0.00 0.04 -0.01 -0.08 0.14 0.03 0.11 14 6 0.11 -0.04 -0.01 0.04 0.04 -0.20 0.06 -0.05 0.13 15 6 -0.01 0.03 0.08 -0.08 -0.10 -0.11 -0.01 -0.06 -0.02 16 6 -0.04 0.05 0.07 -0.12 -0.14 -0.10 -0.06 -0.08 -0.06 17 6 0.16 -0.02 -0.16 -0.00 -0.01 -0.06 -0.03 -0.04 -0.08 18 6 -0.06 -0.02 0.01 0.15 0.07 0.20 0.15 0.06 0.19 19 6 -0.01 0.03 -0.06 0.20 0.19 0.08 0.11 0.36 0.09 20 6 -0.03 0.05 -0.01 -0.07 -0.05 0.11 -0.03 -0.00 -0.03 21 6 -0.05 -0.05 -0.07 0.09 0.07 -0.18 -0.07 -0.03 0.16 22 6 0.25 -0.04 0.05 -0.04 0.02 -0.16 -0.01 0.07 0.20 23 6 0.03 -0.02 0.02 -0.03 -0.14 0.06 0.03 0.08 -0.08 24 6 -0.06 -0.02 -0.01 0.00 -0.11 0.03 -0.01 0.08 0.02 25 6 0.07 0.01 0.03 -0.02 0.03 0.02 0.01 -0.02 -0.01 26 6 0.00 0.01 0.02 -0.02 0.05 0.06 0.03 -0.07 -0.11 27 6 -0.02 -0.00 0.01 -0.02 -0.01 0.08 0.03 -0.00 -0.13 28 6 0.09 0.00 0.02 -0.01 -0.02 -0.00 0.00 0.01 -0.00 29 6 -0.01 0.00 0.00 -0.01 0.01 0.02 0.00 0.01 -0.01 30 6 -0.01 0.01 0.00 -0.00 0.05 0.00 0.00 -0.03 0.01 31 6 -0.07 -0.02 -0.03 0.03 -0.04 -0.03 -0.02 0.09 0.03 32 1 0.03 0.01 0.02 0.02 0.01 0.05 0.01 -0.00 -0.03 33 1 -0.11 -0.00 -0.00 -0.12 0.00 0.04 -0.11 -0.01 -0.07 34 1 -0.20 0.04 0.20 -0.18 -0.14 -0.12 -0.14 -0.09 0.01 35 1 -0.33 -0.08 0.27 0.12 0.17 0.32 0.17 0.11 0.19 36 1 -0.38 -0.03 -0.16 0.27 0.07 -0.13 -0.14 -0.02 0.05 37 1 0.08 -0.04 -0.00 0.02 -0.23 -0.05 -0.01 0.15 0.01 38 1 -0.17 -0.01 -0.03 0.01 0.06 0.03 0.03 -0.07 -0.10 39 1 -0.20 -0.01 -0.03 0.01 -0.00 0.09 0.04 -0.03 -0.15 40 1 -0.17 -0.01 -0.03 0.01 -0.00 0.09 0.01 0.02 -0.06 41 1 -0.16 -0.01 -0.04 0.02 0.07 0.02 -0.00 -0.04 0.01 42 1 0.02 0.06 -0.09 0.12 -0.03 -0.04 0.02 0.07 0.01 43 1 0.25 0.14 0.01 -0.06 -0.08 -0.06 0.30 0.14 0.08 43 44 45 A A A Frequencies -- 658.9817 670.9669 673.9960 Red. masses -- 7.5342 4.1955 5.0587 Frc consts -- 1.9277 1.1128 1.3539 IR Inten -- 4.8364 90.0964 53.9084 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.08 0.01 0.00 -0.06 0.01 -0.01 -0.12 0.03 2 9 0.01 0.01 0.01 0.03 0.04 0.03 0.01 0.02 0.01 3 9 -0.00 0.00 -0.00 0.03 0.00 0.02 0.04 -0.01 0.02 4 8 0.01 0.03 0.02 0.01 -0.03 0.00 -0.01 -0.07 -0.02 5 1 0.01 0.02 0.04 0.03 -0.12 -0.06 -0.01 -0.03 -0.21 6 7 -0.01 0.00 0.00 0.15 -0.00 0.00 -0.05 0.01 0.03 7 7 0.01 -0.00 0.01 -0.17 -0.01 -0.06 0.04 0.02 0.04 8 7 -0.01 -0.00 -0.00 0.28 0.01 0.07 -0.08 -0.00 -0.04 9 7 0.03 -0.09 -0.03 0.02 0.02 0.05 -0.15 0.03 0.06 10 7 0.00 -0.06 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 11 6 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.00 0.01 0.03 12 6 0.01 -0.00 0.00 -0.21 0.00 -0.06 0.05 0.00 0.05 13 6 -0.01 0.00 -0.01 -0.02 0.01 0.05 -0.01 -0.04 -0.08 14 6 -0.01 0.02 -0.02 -0.05 -0.00 -0.05 0.04 -0.05 -0.06 15 6 -0.01 0.00 -0.00 -0.00 0.01 -0.03 0.08 0.01 -0.06 16 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.02 0.02 0.04 17 6 -0.00 0.01 0.01 0.02 0.00 0.01 0.04 -0.01 -0.02 18 6 -0.00 0.00 -0.01 -0.03 -0.02 -0.03 -0.05 -0.02 -0.01 19 6 -0.00 -0.04 0.01 -0.01 -0.06 -0.03 0.01 -0.02 -0.07 20 6 0.01 -0.01 0.00 -0.02 0.01 0.02 -0.10 0.04 0.08 21 6 0.00 -0.06 -0.01 0.02 0.09 -0.03 0.04 0.22 -0.08 22 6 -0.01 -0.10 -0.04 -0.03 0.11 -0.01 0.05 0.25 0.01 23 6 0.00 -0.05 0.02 0.00 -0.03 0.00 -0.02 -0.08 -0.00 24 6 -0.03 -0.02 -0.01 -0.06 -0.02 -0.00 0.19 -0.06 0.08 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 -0.18 0.02 -0.01 -0.02 -0.05 -0.03 -0.06 27 6 0.07 0.04 -0.29 -0.00 -0.00 -0.03 0.05 0.00 -0.05 28 6 0.01 0.07 -0.02 0.02 0.00 0.00 -0.05 -0.00 -0.01 29 6 -0.08 0.23 0.22 -0.01 0.01 0.01 0.02 0.04 0.04 30 6 -0.08 -0.08 0.35 0.01 0.00 0.02 -0.06 0.01 0.03 31 6 0.01 0.25 -0.11 -0.00 0.02 -0.01 0.00 0.05 -0.01 32 1 -0.00 0.00 0.01 -0.05 -0.01 -0.04 0.02 -0.00 0.03 33 1 0.04 -0.00 0.01 -0.75 -0.02 -0.18 0.20 0.02 0.10 34 1 0.00 -0.00 -0.01 -0.01 0.00 0.02 -0.09 0.02 0.08 35 1 0.00 0.01 -0.01 -0.05 -0.05 -0.03 -0.10 -0.06 0.01 36 1 -0.00 -0.08 0.09 0.19 0.10 -0.08 0.03 0.25 -0.34 37 1 0.08 -0.11 -0.06 0.12 -0.02 0.05 -0.47 -0.06 -0.09 38 1 0.03 -0.29 -0.10 -0.01 -0.01 -0.03 0.09 -0.02 -0.04 39 1 0.02 0.09 -0.25 -0.05 -0.01 -0.05 0.21 0.00 -0.02 40 1 -0.09 0.24 0.16 -0.06 0.01 0.00 0.17 0.05 0.09 41 1 -0.08 -0.13 0.31 -0.02 0.00 0.02 0.04 0.02 0.06 42 1 0.03 -0.01 0.01 -0.06 0.01 0.10 -0.09 -0.01 -0.13 43 1 -0.06 -0.04 -0.02 -0.12 0.03 0.15 0.08 0.04 -0.08 46 47 48 A A A Frequencies -- 677.3449 698.7265 700.1836 Red. masses -- 3.8817 5.2172 3.8074 Frc consts -- 1.0493 1.5007 1.0998 IR Inten -- 23.2509 53.4188 9.8877 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.06 -0.01 -0.01 -0.04 0.03 0.00 0.01 -0.01 2 9 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 0.01 0.01 0.01 3 9 -0.01 0.01 0.00 -0.02 -0.00 0.03 0.01 0.00 -0.01 4 8 0.00 0.02 0.01 -0.01 -0.05 -0.02 0.01 0.02 0.01 5 1 0.01 0.00 0.02 -0.04 0.03 0.01 0.02 -0.02 -0.00 6 7 0.06 -0.00 0.00 -0.12 0.01 0.01 -0.23 -0.01 -0.07 7 7 -0.05 -0.01 -0.02 -0.10 0.01 0.00 -0.23 -0.02 -0.06 8 7 0.10 0.00 0.03 0.03 -0.00 -0.01 0.09 0.01 0.03 9 7 -0.17 -0.03 -0.09 0.05 -0.01 0.02 -0.02 0.01 -0.01 10 7 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 11 6 -0.00 -0.00 -0.01 0.11 0.01 0.05 0.25 0.00 0.03 12 6 -0.07 -0.00 -0.02 0.04 -0.01 0.03 0.09 0.00 -0.00 13 6 -0.02 0.01 0.01 0.08 -0.01 -0.07 -0.03 0.02 0.04 14 6 -0.02 0.02 0.00 0.06 -0.04 -0.01 -0.03 0.01 -0.00 15 6 -0.09 0.00 0.07 -0.21 0.01 0.26 0.05 -0.00 -0.08 16 6 0.03 -0.01 -0.03 0.07 0.02 -0.03 -0.02 -0.01 0.01 17 6 -0.03 -0.00 0.03 -0.07 -0.01 0.05 0.02 0.00 -0.02 18 6 0.04 0.01 -0.01 0.06 0.01 -0.07 -0.02 -0.01 0.02 19 6 -0.03 0.03 0.05 -0.09 0.05 0.08 0.03 -0.02 -0.02 20 6 0.10 -0.01 -0.09 0.21 -0.03 -0.22 -0.06 0.01 0.06 21 6 0.03 -0.07 0.04 -0.01 0.13 -0.09 0.01 -0.05 0.03 22 6 0.09 -0.09 0.01 -0.01 0.13 -0.05 0.01 -0.04 0.02 23 6 -0.03 0.02 -0.01 0.01 -0.05 0.01 -0.01 0.02 -0.00 24 6 0.29 0.02 0.07 -0.06 -0.04 -0.02 0.03 0.01 0.01 25 6 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 26 6 -0.09 -0.01 -0.01 0.03 0.01 0.01 -0.01 -0.00 -0.00 27 6 0.05 0.00 0.03 -0.02 0.00 -0.01 0.01 -0.00 0.00 28 6 -0.08 -0.01 -0.02 0.02 0.00 0.01 -0.01 -0.00 -0.00 29 6 0.05 0.01 0.01 -0.02 0.01 0.02 0.01 -0.00 -0.01 30 6 -0.07 -0.01 -0.02 0.02 0.00 0.03 -0.01 -0.00 -0.01 31 6 0.01 -0.01 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.01 32 1 -0.04 -0.00 -0.01 0.35 0.01 0.10 0.78 0.03 0.14 33 1 -0.25 -0.01 -0.06 0.15 0.01 0.08 0.28 -0.01 0.01 34 1 0.13 -0.01 -0.09 0.47 0.02 -0.30 -0.14 -0.01 0.09 35 1 0.06 0.01 -0.03 -0.00 0.01 0.00 0.00 -0.01 -0.01 36 1 -0.21 -0.07 0.06 -0.04 0.15 -0.25 0.03 -0.05 0.09 37 1 -0.61 0.01 -0.18 0.11 -0.06 0.03 -0.05 0.02 -0.01 38 1 0.09 0.01 0.03 -0.01 0.00 0.00 0.01 -0.00 -0.00 39 1 0.29 0.03 0.09 -0.08 -0.00 -0.02 0.03 0.00 0.01 40 1 0.28 0.02 0.07 -0.08 0.00 0.01 0.03 -0.00 -0.00 41 1 0.07 0.00 0.02 -0.01 0.01 0.03 0.00 -0.00 -0.01 42 1 0.01 -0.01 0.06 0.05 -0.00 -0.09 -0.02 0.01 0.09 43 1 -0.09 -0.03 0.04 0.12 0.03 -0.07 -0.07 -0.01 0.05 49 50 51 A A A Frequencies -- 745.3114 751.8525 779.7641 Red. masses -- 2.8658 6.3568 6.4658 Frc consts -- 0.9379 2.1172 2.3163 IR Inten -- 9.8875 108.7480 18.7421 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 0.00 0.00 0.00 -0.06 -0.04 -0.07 -0.09 -0.05 -0.10 3 9 0.00 0.00 0.00 -0.06 -0.06 -0.05 -0.17 -0.14 -0.15 4 8 0.00 0.01 0.00 0.00 -0.07 -0.08 0.02 0.03 0.02 5 1 0.00 0.01 0.01 0.01 -0.14 -0.09 0.05 -0.06 -0.04 6 7 -0.00 0.00 0.01 0.02 -0.04 -0.11 -0.01 0.02 0.07 7 7 -0.00 0.00 0.00 0.03 -0.04 -0.08 -0.03 0.04 0.03 8 7 0.01 -0.00 -0.00 -0.06 0.03 0.08 0.10 -0.01 -0.04 9 7 -0.02 0.00 -0.00 0.03 -0.11 -0.15 0.01 -0.00 0.02 10 7 0.02 0.00 0.01 0.02 -0.02 -0.07 -0.01 0.01 0.03 11 6 -0.00 0.00 0.01 0.02 -0.04 -0.10 -0.00 0.02 0.05 12 6 -0.00 -0.00 0.00 0.03 0.05 -0.08 -0.01 -0.02 0.05 13 6 -0.01 -0.00 -0.02 -0.08 0.03 0.32 -0.14 -0.08 -0.22 14 6 0.00 0.00 -0.01 -0.03 -0.06 0.18 -0.01 0.02 -0.06 15 6 -0.00 0.00 -0.01 0.13 0.01 0.06 0.20 0.11 0.08 16 6 -0.00 -0.01 -0.00 0.06 0.10 0.07 0.12 0.29 0.15 17 6 0.00 0.00 0.00 -0.02 -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 0.10 19 6 0.00 -0.00 -0.00 0.03 0.06 0.02 0.08 -0.05 0.08 20 6 -0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 -0.03 0.04 21 6 0.02 -0.02 0.01 0.01 0.24 0.03 0.01 -0.02 0.00 22 6 -0.02 -0.01 0.00 0.05 0.01 -0.13 -0.02 -0.01 0.00 23 6 0.08 0.01 0.02 0.01 -0.05 0.01 0.01 0.02 0.01 24 6 0.06 0.00 0.02 0.04 -0.03 -0.09 -0.02 0.01 0.03 25 6 -0.21 -0.01 -0.05 -0.01 -0.02 -0.06 -0.00 0.01 0.03 26 6 0.09 0.00 0.02 -0.00 0.06 0.04 0.00 -0.04 -0.01 27 6 -0.11 -0.01 -0.03 -0.03 0.05 0.04 0.01 -0.03 -0.00 28 6 0.22 0.02 0.05 0.02 0.02 0.03 -0.00 -0.01 -0.02 29 6 -0.11 -0.01 -0.03 -0.03 -0.02 0.06 0.01 0.02 -0.02 30 6 0.11 0.01 0.02 -0.00 -0.05 0.08 0.01 0.03 -0.03 31 6 -0.07 -0.00 -0.01 0.01 -0.02 -0.05 -0.00 0.01 0.02 32 1 0.00 0.00 0.01 -0.00 -0.01 -0.09 0.02 -0.01 0.04 33 1 -0.01 0.00 0.01 0.11 -0.01 -0.16 -0.18 0.02 0.08 34 1 -0.02 -0.01 0.00 0.07 0.10 0.13 0.27 0.28 0.36 35 1 0.00 -0.00 -0.01 0.05 0.05 0.05 0.16 0.13 0.17 36 1 -0.06 -0.02 0.00 0.17 0.24 0.02 -0.19 -0.02 0.02 37 1 -0.64 0.01 -0.17 -0.11 -0.06 -0.04 0.00 0.01 -0.01 38 1 0.38 0.03 0.08 0.02 0.05 0.14 -0.01 -0.04 -0.06 39 1 -0.22 -0.02 -0.05 -0.04 0.05 0.03 -0.00 -0.02 0.01 40 1 -0.25 -0.02 -0.07 -0.03 -0.01 0.03 -0.00 0.02 -0.00 41 1 0.33 0.02 0.07 0.02 0.02 0.13 -0.00 -0.01 -0.07 42 1 0.01 -0.01 -0.01 -0.28 0.08 0.27 -0.12 -0.09 -0.18 43 1 -0.02 -0.01 -0.02 0.05 0.16 0.33 -0.17 -0.06 -0.17 52 53 54 A A A Frequencies -- 792.1243 800.3130 819.8033 Red. masses -- 6.7790 1.7436 2.8780 Frc consts -- 2.5061 0.6580 1.1396 IR Inten -- 14.6185 64.5784 146.6824 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.02 0.01 -0.00 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 -0.02 -0.01 -0.02 -0.01 -0.00 -0.00 0.04 0.03 0.03 4 8 0.00 0.04 0.02 -0.00 0.00 0.00 -0.00 -0.05 -0.06 5 1 0.01 0.03 -0.01 0.00 0.00 -0.01 0.00 -0.07 -0.07 6 7 -0.01 0.01 0.03 0.00 -0.00 -0.00 -0.01 0.01 0.05 7 7 -0.01 0.01 0.02 0.00 -0.00 -0.00 -0.02 0.04 0.01 8 7 0.03 -0.01 -0.03 -0.01 0.00 0.00 0.07 -0.01 -0.04 9 7 -0.02 0.16 0.05 -0.04 -0.00 -0.01 0.03 -0.07 -0.05 10 7 0.05 -0.07 -0.17 0.00 0.00 0.01 0.00 -0.00 -0.01 11 6 -0.00 0.01 0.03 0.00 -0.00 -0.00 -0.00 0.02 0.04 12 6 -0.00 -0.02 0.02 0.00 0.00 -0.00 0.01 -0.02 0.04 13 6 0.00 -0.01 -0.10 0.00 0.01 0.01 -0.01 -0.09 -0.15 14 6 -0.01 0.02 -0.02 -0.00 0.00 -0.01 0.01 -0.01 0.12 15 6 0.01 0.02 -0.01 0.00 0.01 0.00 0.02 -0.06 0.02 16 6 0.01 0.02 -0.00 -0.00 0.01 0.01 0.06 -0.06 -0.06 17 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 18 6 0.00 -0.01 0.02 0.01 -0.00 -0.00 -0.06 0.01 0.00 19 6 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.06 -0.03 20 6 0.00 0.00 0.01 0.00 -0.00 0.00 -0.03 -0.01 -0.01 21 6 -0.01 -0.12 0.03 -0.01 -0.01 -0.02 0.01 0.15 0.14 22 6 -0.02 0.04 0.10 0.04 0.00 0.01 -0.02 -0.07 -0.04 23 6 -0.01 -0.10 -0.05 -0.17 -0.00 -0.04 -0.03 0.04 -0.00 24 6 0.06 -0.05 -0.13 0.13 0.00 0.04 0.01 0.03 -0.01 25 6 0.04 -0.07 -0.19 -0.07 -0.00 -0.01 -0.01 -0.00 -0.01 26 6 -0.02 0.31 0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 27 6 -0.02 0.23 -0.01 -0.04 -0.01 -0.01 -0.00 0.01 0.00 28 6 -0.02 0.04 0.11 0.07 0.00 0.01 0.01 0.00 0.00 29 6 -0.03 -0.18 0.14 -0.04 0.00 -0.01 -0.01 -0.01 0.00 30 6 -0.03 -0.21 0.19 0.00 0.01 -0.01 -0.00 -0.02 0.01 31 6 0.03 -0.05 -0.13 -0.03 0.00 -0.00 -0.00 -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 0.01 -0.00 -0.00 -0.19 0.02 0.07 34 1 -0.06 0.01 0.08 0.04 0.01 -0.01 -0.53 -0.06 0.26 35 1 0.06 0.01 -0.03 -0.01 0.00 0.02 0.11 -0.03 -0.25 36 1 -0.10 -0.12 0.03 0.10 -0.01 0.00 -0.42 0.16 0.15 37 1 0.09 -0.02 0.09 0.86 -0.00 0.23 0.18 0.04 0.05 38 1 -0.08 0.27 0.28 0.21 0.01 0.04 0.00 0.00 0.03 39 1 0.02 0.10 -0.13 0.05 -0.00 0.01 -0.00 0.01 0.00 40 1 0.02 -0.16 -0.02 0.09 0.01 0.03 0.02 -0.01 -0.01 41 1 -0.08 0.07 0.42 0.25 0.02 0.05 0.03 -0.01 0.02 42 1 0.07 -0.03 -0.08 0.01 0.00 0.01 -0.10 -0.06 -0.22 43 1 -0.04 -0.05 -0.11 -0.00 0.00 0.01 0.12 0.03 -0.16 55 56 57 A A A Frequencies -- 844.6287 850.6900 859.3733 Red. masses -- 1.6450 1.3657 1.5948 Frc consts -- 0.6914 0.5823 0.6939 IR Inten -- 29.8960 10.8436 146.2216 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 -0.02 2 9 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.02 0.00 -0.01 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 4 8 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 5 1 0.00 -0.01 0.03 0.00 -0.01 0.00 0.00 -0.02 -0.03 6 7 -0.01 0.00 0.01 -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 0.01 -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 -0.02 -0.01 0.01 -0.00 0.00 -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 0.00 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 -0.00 -0.01 -0.01 14 6 0.01 -0.00 0.03 -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 0.01 -0.02 16 6 -0.13 -0.04 0.10 0.00 0.00 -0.00 0.03 -0.01 -0.04 17 6 0.04 0.00 -0.04 -0.00 -0.00 0.00 -0.08 -0.01 0.07 18 6 0.01 0.03 -0.03 0.00 -0.00 -0.00 0.13 0.01 -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 -0.03 0.03 0.02 21 6 0.00 0.05 0.06 -0.01 0.00 -0.00 -0.02 0.02 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 0.02 0.01 -0.00 0.01 -0.01 0.02 0.03 24 6 -0.00 0.01 0.01 -0.04 -0.00 -0.01 -0.00 0.00 0.01 25 6 0.00 -0.00 -0.00 0.07 0.00 0.02 -0.00 0.00 0.00 26 6 -0.00 0.01 -0.00 -0.11 -0.01 -0.03 0.00 0.01 -0.00 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 0.04 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 -0.01 -0.00 30 6 -0.00 -0.02 0.01 0.03 -0.00 0.01 -0.00 -0.01 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 -0.11 0.01 0.01 -0.00 0.00 0.00 -0.07 0.00 -0.00 34 1 0.73 -0.03 -0.56 -0.01 0.00 0.01 -0.19 -0.01 0.11 35 1 -0.15 0.02 0.14 -0.01 -0.00 0.02 -0.60 -0.03 0.70 36 1 -0.11 0.05 0.11 0.02 0.00 0.01 0.13 0.01 0.07 37 1 0.01 0.04 0.04 0.01 0.01 0.02 -0.04 0.04 0.05 38 1 -0.00 0.01 0.01 0.65 0.06 0.16 -0.03 0.01 -0.00 39 1 0.01 0.01 -0.02 0.61 0.05 0.15 -0.02 -0.00 -0.03 40 1 0.01 -0.02 -0.02 -0.24 -0.02 -0.06 0.02 -0.01 -0.01 41 1 0.00 -0.01 0.01 -0.24 -0.02 -0.06 0.01 -0.01 0.01 42 1 -0.08 -0.02 -0.07 0.00 -0.00 -0.01 -0.03 -0.01 -0.04 43 1 0.03 0.02 -0.04 0.01 0.00 -0.00 0.03 0.02 -0.01 58 59 60 A A A Frequencies -- 868.8655 874.9492 883.4210 Red. masses -- 1.4754 1.5919 2.8942 Frc consts -- 0.6562 0.7180 1.3308 IR Inten -- 11.3262 32.0206 314.1483 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 0.01 0.00 -0.04 2 9 0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.03 3 9 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.03 4 8 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.11 -0.01 5 1 0.00 -0.02 -0.00 -0.00 -0.01 0.00 0.00 -0.25 0.01 6 7 0.04 0.00 0.02 -0.00 0.00 0.00 -0.00 0.01 0.02 7 7 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 8 7 0.05 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 9 7 0.00 -0.01 -0.00 0.02 -0.00 0.00 -0.02 -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 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 12 6 -0.18 -0.01 -0.03 0.00 -0.00 0.00 0.00 -0.02 0.01 13 6 0.00 -0.01 -0.02 0.01 0.00 -0.00 0.16 0.05 -0.04 14 6 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.09 0.03 0.03 15 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.08 0.09 -0.07 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.05 -0.03 17 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 18 6 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.02 -0.06 0.08 19 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.07 0.02 20 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.04 0.04 0.01 21 6 0.01 0.02 0.02 -0.00 0.00 -0.00 -0.11 0.09 0.01 22 6 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.04 -0.03 0.01 23 6 -0.00 0.01 0.01 0.03 0.00 0.02 -0.02 0.07 0.10 24 6 -0.00 0.00 0.01 -0.08 -0.00 -0.02 -0.00 0.02 0.06 25 6 0.00 0.00 0.00 0.11 0.01 0.03 -0.02 0.01 0.01 26 6 -0.00 0.00 -0.00 -0.03 -0.00 -0.01 0.01 0.03 -0.01 27 6 0.00 0.01 -0.00 -0.02 0.00 -0.01 0.02 0.03 -0.03 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 -0.11 -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 -0.00 0.00 0.00 -0.00 0.01 0.01 33 1 0.95 0.00 0.16 -0.01 -0.00 -0.00 -0.03 -0.02 0.02 34 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.06 0.05 0.03 35 1 -0.04 -0.00 0.04 0.02 0.00 -0.01 0.26 0.01 -0.15 36 1 -0.06 0.02 0.02 0.02 0.00 0.01 0.65 0.05 0.25 37 1 0.01 0.02 0.02 -0.11 0.00 -0.01 -0.14 0.12 0.14 38 1 -0.00 0.00 0.00 0.11 0.01 0.03 -0.04 0.02 0.00 39 1 0.00 0.00 -0.01 0.13 0.01 0.03 -0.04 0.00 -0.07 40 1 0.01 -0.01 -0.01 0.72 0.05 0.18 -0.04 -0.05 -0.06 41 1 0.00 -0.00 0.00 0.57 0.04 0.15 -0.04 -0.04 0.00 42 1 -0.01 -0.00 -0.03 0.01 0.00 -0.00 0.29 0.03 -0.09 43 1 -0.00 0.01 0.01 0.01 -0.00 -0.00 0.14 -0.01 -0.09 61 62 63 A A A Frequencies -- 903.4145 907.9155 913.2608 Red. masses -- 2.1691 1.4071 4.8422 Frc consts -- 1.0430 0.6834 2.3795 IR Inten -- 215.9714 6.5520 13.0192 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.03 0.00 -0.00 -0.00 0.03 -0.01 -0.10 2 9 -0.02 -0.01 -0.02 0.00 0.00 0.00 -0.03 -0.02 -0.03 3 9 0.02 0.02 0.02 -0.00 -0.00 -0.00 0.02 0.02 0.02 4 8 0.02 0.08 -0.00 -0.00 -0.01 -0.00 0.03 0.13 0.02 5 1 0.04 -0.02 0.02 -0.01 0.00 -0.00 0.02 0.20 -0.00 6 7 0.00 0.01 0.03 0.04 -0.00 0.00 0.00 -0.01 -0.02 7 7 -0.00 0.03 -0.01 0.03 -0.00 0.01 0.00 0.01 -0.01 8 7 0.04 -0.01 -0.02 0.00 0.00 0.00 -0.00 0.01 0.02 9 7 -0.02 0.02 -0.02 0.00 -0.00 0.00 -0.01 -0.13 0.05 10 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 11 6 -0.02 0.01 0.01 -0.18 -0.01 -0.04 -0.01 -0.01 -0.01 12 6 -0.01 -0.01 0.01 0.02 0.00 0.00 0.01 0.03 -0.01 13 6 -0.01 -0.06 -0.05 0.00 0.01 0.01 -0.12 -0.08 0.04 14 6 -0.02 -0.02 0.07 0.00 0.00 -0.00 0.10 -0.06 -0.05 15 6 0.06 -0.06 0.05 -0.00 0.00 -0.00 0.04 -0.06 0.09 16 6 0.02 -0.03 0.03 -0.00 0.00 -0.00 0.05 -0.04 0.03 17 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.02 0.00 0.01 18 6 -0.04 0.05 -0.03 0.00 -0.00 0.00 -0.07 0.06 -0.02 19 6 -0.01 0.04 -0.02 0.00 -0.00 0.00 -0.01 0.06 -0.02 20 6 -0.01 -0.04 -0.01 0.00 0.00 0.00 -0.00 -0.04 -0.02 21 6 -0.17 -0.03 -0.04 0.01 0.00 0.00 -0.02 -0.02 -0.13 22 6 0.06 -0.00 0.02 -0.00 0.00 -0.00 0.02 0.01 -0.01 23 6 0.03 -0.03 -0.07 -0.00 -0.00 0.00 -0.06 0.13 0.22 24 6 0.02 -0.01 -0.05 -0.00 -0.00 0.00 -0.05 0.04 0.19 25 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.02 0.03 0.07 26 6 -0.00 -0.02 0.01 0.00 0.00 -0.00 0.00 0.07 -0.04 27 6 -0.00 -0.02 0.03 -0.00 0.00 -0.00 0.03 0.10 -0.11 28 6 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 29 6 -0.00 0.04 0.00 0.00 -0.00 -0.00 0.02 -0.15 -0.02 30 6 -0.00 0.03 -0.01 0.00 -0.00 0.00 0.00 -0.09 0.02 31 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 32 1 0.12 -0.02 0.02 0.95 0.03 0.19 0.05 -0.02 -0.00 33 1 0.02 0.00 0.04 -0.12 -0.00 -0.03 -0.02 0.03 -0.01 34 1 0.02 -0.03 -0.02 0.00 0.00 -0.00 -0.09 -0.04 0.06 35 1 -0.02 0.02 -0.08 -0.00 -0.00 0.01 0.10 0.03 -0.23 36 1 0.87 -0.07 0.16 -0.06 0.00 -0.01 0.29 -0.01 -0.25 37 1 -0.08 -0.07 -0.16 0.01 0.00 0.01 -0.12 0.22 0.35 38 1 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.07 0.01 39 1 -0.02 -0.00 0.05 0.00 -0.00 -0.00 0.01 0.01 -0.20 40 1 -0.01 0.04 0.04 -0.00 -0.00 -0.00 0.04 -0.13 -0.13 41 1 0.00 0.03 -0.01 0.00 -0.00 -0.00 -0.00 -0.10 0.02 42 1 -0.10 -0.03 -0.14 0.02 0.01 0.02 -0.34 -0.03 0.03 43 1 0.09 0.04 -0.04 -0.01 -0.01 -0.01 -0.05 0.07 0.12 64 65 66 A A A Frequencies -- 938.8976 952.0352 980.0866 Red. masses -- 3.5972 3.8328 6.8537 Frc consts -- 1.8683 2.0468 3.8789 IR Inten -- 589.2666 62.7971 12.1566 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.05 0.02 0.01 -0.08 -0.00 -0.00 0.00 2 9 -0.04 -0.02 -0.04 -0.04 -0.03 -0.04 0.00 0.00 0.00 3 9 0.03 0.03 0.02 0.01 0.01 0.01 0.00 -0.00 -0.00 4 8 -0.03 -0.10 -0.00 -0.03 -0.08 -0.01 0.00 0.02 0.00 5 1 -0.06 -0.03 0.09 -0.04 -0.02 0.00 0.01 -0.01 -0.01 6 7 0.00 0.01 -0.01 -0.00 0.02 0.00 -0.07 0.38 0.28 7 7 -0.00 -0.06 0.03 -0.00 -0.05 0.02 0.04 -0.17 -0.18 8 7 -0.01 0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.14 0.03 9 7 -0.02 -0.11 0.06 0.01 0.13 -0.05 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 -0.03 -0.01 -0.00 -0.04 -0.00 -0.02 -0.13 0.17 13 6 0.02 0.19 -0.04 -0.02 0.15 -0.05 -0.00 -0.03 0.06 14 6 -0.04 0.07 -0.10 -0.02 0.04 0.00 -0.01 -0.01 0.00 15 6 0.10 -0.09 0.08 0.08 -0.06 0.05 -0.00 0.00 -0.00 16 6 0.05 -0.01 0.07 0.05 -0.07 0.07 -0.00 0.00 -0.00 17 6 0.02 0.01 0.02 0.03 0.01 0.02 -0.00 -0.00 -0.00 18 6 -0.04 0.06 -0.06 -0.05 0.09 -0.05 0.00 -0.00 0.00 19 6 -0.00 0.04 -0.01 -0.00 0.06 -0.01 -0.00 -0.00 -0.00 20 6 -0.03 -0.07 0.00 -0.01 -0.03 0.00 -0.00 0.00 0.00 21 6 -0.00 0.01 0.01 -0.01 0.01 0.01 0.02 -0.01 -0.01 22 6 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.01 23 6 0.05 0.13 -0.18 -0.07 -0.17 0.26 0.00 0.01 -0.00 24 6 -0.02 0.03 0.08 0.03 -0.02 -0.09 -0.00 0.00 0.01 25 6 -0.01 0.01 0.04 0.01 -0.01 -0.04 -0.00 0.00 0.00 26 6 0.00 0.04 -0.01 -0.01 -0.03 0.01 0.00 0.00 0.00 27 6 0.00 0.05 -0.04 0.00 -0.05 0.04 -0.00 0.00 -0.01 28 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 29 6 0.01 -0.07 -0.01 -0.00 0.06 0.00 0.00 -0.01 -0.00 30 6 -0.00 -0.03 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 0.01 -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 -0.43 -0.30 34 1 0.05 -0.01 0.06 0.05 -0.07 0.07 -0.01 0.00 -0.01 35 1 -0.16 0.01 0.03 -0.06 0.08 -0.04 0.00 -0.01 0.00 36 1 0.08 0.01 0.06 0.05 0.00 0.06 -0.06 -0.00 -0.06 37 1 0.09 -0.00 -0.37 -0.15 0.03 0.54 0.01 0.00 -0.01 38 1 0.01 0.04 -0.04 0.00 -0.04 0.07 -0.02 0.00 -0.01 39 1 0.05 0.02 -0.07 -0.07 -0.02 0.05 0.03 0.00 0.00 40 1 0.02 -0.06 -0.05 -0.02 0.06 0.04 0.00 -0.01 -0.00 41 1 -0.00 -0.02 0.02 0.00 0.02 -0.01 -0.00 -0.00 -0.00 42 1 0.48 0.04 0.27 0.38 0.02 0.22 -0.03 -0.01 -0.02 43 1 -0.37 -0.30 -0.15 -0.31 -0.25 -0.17 -0.02 0.02 0.12 67 68 69 A A A Frequencies -- 982.2593 1005.1632 1008.5920 Red. masses -- 1.3379 1.3347 3.0205 Frc consts -- 0.7605 0.7945 1.8103 IR Inten -- 1.1519 0.3639 202.4691 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 -0.02 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.01 5 1 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.11 0.55 0.01 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 -0.02 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 -0.02 -0.01 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.18 0.10 -0.07 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.21 -0.08 0.18 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 -0.05 0.02 -0.06 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 -0.06 0.04 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.00 21 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.06 -0.00 -0.03 22 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.02 0.02 23 6 -0.00 -0.00 0.01 0.00 0.00 0.00 0.01 0.03 -0.02 24 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -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 0.00 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 0.04 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 -0.12 0.02 -0.15 35 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.08 -0.06 -0.00 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.19 0.01 -0.14 37 1 -0.03 -0.01 0.00 -0.01 -0.00 -0.01 0.01 0.02 -0.05 38 1 -0.63 -0.05 -0.15 -0.03 -0.00 -0.01 0.01 0.00 -0.01 39 1 0.71 0.05 0.18 0.04 -0.00 0.01 -0.01 -0.01 0.00 40 1 0.05 0.00 0.01 -0.62 -0.05 -0.16 0.02 0.01 0.01 41 1 -0.05 -0.00 -0.01 0.72 0.05 0.18 -0.02 -0.01 -0.01 42 1 0.00 -0.00 0.00 0.00 -0.00 0.01 0.13 -0.04 0.35 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.29 -0.26 -0.30 70 71 72 A A A Frequencies -- 1034.9912 1038.6139 1052.2540 Red. masses -- 3.6018 2.8974 3.0593 Frc consts -- 2.2732 1.8415 1.9958 IR Inten -- 897.2803 7.5104 95.1818 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 2 9 0.03 0.03 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.05 0.04 0.04 0.01 0.01 0.01 -0.01 -0.01 -0.01 4 8 0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.14 -0.00 5 1 -0.01 0.04 0.15 -0.00 0.01 0.03 -0.10 0.38 0.02 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 -0.00 -0.00 0.00 -0.02 -0.01 0.02 9 7 -0.00 0.04 0.00 -0.01 -0.02 0.02 -0.01 0.07 0.03 10 7 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.00 -0.00 -0.00 11 6 -0.00 -0.00 -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 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.08 -0.08 0.04 14 6 0.01 0.01 -0.10 0.01 0.01 -0.04 0.20 0.14 -0.19 15 6 0.07 -0.16 0.08 0.01 -0.03 0.02 -0.03 0.03 0.02 16 6 -0.07 0.25 -0.08 -0.01 0.04 -0.01 0.01 -0.05 -0.01 17 6 -0.05 -0.00 -0.04 -0.01 -0.00 -0.00 0.01 -0.01 0.00 18 6 0.05 -0.21 0.05 0.01 -0.03 0.01 -0.02 0.04 -0.00 19 6 -0.03 0.10 -0.04 -0.00 0.02 -0.01 0.00 -0.04 0.00 20 6 -0.05 -0.11 -0.04 -0.01 -0.02 -0.01 0.03 0.03 0.01 21 6 -0.03 0.03 0.04 -0.00 0.01 0.01 -0.07 0.07 0.04 22 6 0.00 -0.04 0.00 -0.00 -0.01 0.01 0.01 -0.08 0.02 23 6 -0.01 -0.05 0.04 -0.00 0.03 0.01 0.01 -0.03 -0.02 24 6 0.01 0.02 -0.02 -0.00 0.00 0.00 -0.00 0.01 -0.00 25 6 -0.00 0.00 0.00 0.01 -0.01 -0.03 -0.00 -0.00 0.00 26 6 0.00 -0.04 0.01 -0.00 0.19 -0.05 0.00 -0.00 -0.00 27 6 0.00 0.03 -0.01 -0.01 -0.18 0.09 0.00 0.01 -0.00 28 6 -0.00 0.00 0.00 0.01 -0.02 -0.04 -0.00 0.00 0.00 29 6 0.00 -0.04 0.01 -0.01 0.20 -0.05 0.00 -0.01 -0.00 30 6 0.00 0.03 -0.02 -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 -0.18 0.26 -0.42 -0.03 0.04 -0.06 -0.04 -0.06 0.10 35 1 -0.10 -0.59 -0.07 -0.01 -0.09 -0.02 0.10 0.15 -0.06 36 1 0.10 0.02 0.22 0.02 0.00 0.04 0.15 0.01 0.65 37 1 -0.04 -0.03 0.08 -0.01 0.06 0.05 0.01 -0.09 -0.10 38 1 -0.02 -0.06 0.09 0.07 0.25 -0.37 0.01 0.00 -0.02 39 1 -0.01 0.08 0.03 0.06 -0.43 -0.10 -0.00 0.01 0.00 40 1 -0.01 -0.05 0.05 0.08 0.26 -0.34 -0.00 -0.01 0.00 41 1 -0.01 0.10 0.03 0.05 -0.45 -0.12 -0.00 0.02 0.01 42 1 -0.03 0.01 0.01 -0.02 0.00 -0.00 -0.22 -0.03 -0.09 43 1 -0.06 -0.02 0.04 -0.01 0.01 0.03 -0.08 0.13 0.23 73 74 75 A A A Frequencies -- 1057.5912 1103.4678 1150.2135 Red. masses -- 4.2115 2.0977 1.3387 Frc consts -- 2.7754 1.5049 1.0435 IR Inten -- 48.8395 28.8407 14.2815 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 0.05 0.01 0.00 -0.02 -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 -0.00 0.01 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.01 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 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.01 -0.01 -0.01 -0.01 -0.02 0.02 0.00 0.00 -0.00 22 6 0.00 0.01 -0.00 -0.02 0.05 0.06 0.00 -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 -0.08 -0.07 -0.00 -0.00 0.01 25 6 -0.00 0.00 0.00 0.04 -0.07 -0.13 -0.01 -0.03 0.05 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 0.02 -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 0.04 -0.01 0.03 0.05 30 6 0.00 -0.00 0.00 0.01 0.05 -0.04 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 0.04 -0.48 -0.16 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 0.05 -0.48 -0.31 -0.00 0.01 0.00 0.00 -0.00 0.00 34 1 -0.02 -0.00 -0.01 -0.00 0.00 0.01 -0.01 0.00 -0.01 35 1 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 36 1 0.01 -0.01 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.02 37 1 0.00 -0.00 -0.01 -0.15 0.59 0.56 0.00 -0.04 -0.04 38 1 0.00 0.00 -0.00 -0.09 -0.08 0.32 -0.08 0.02 0.34 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 0.24 -0.12 -0.04 0.50 41 1 0.00 -0.00 -0.00 -0.01 0.14 0.01 0.13 -0.43 -0.41 42 1 0.08 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 -- 1181.1076 1183.9108 1198.0688 Red. masses -- 1.6255 1.9110 1.8568 Frc consts -- 1.3361 1.5781 1.5703 IR Inten -- 86.1208 13.7961 213.5323 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 0.00 0.03 0.03 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 -0.02 -0.00 5 1 0.05 -0.16 -0.03 0.02 -0.06 -0.01 -0.02 0.12 -0.05 6 7 -0.00 0.03 0.02 0.00 -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 -0.00 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 0.01 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 0.02 0.00 13 6 0.02 0.02 -0.01 0.00 0.02 0.05 -0.00 -0.01 -0.00 14 6 0.02 -0.10 -0.09 0.01 -0.04 -0.04 0.01 0.03 0.03 15 6 -0.03 0.00 -0.01 -0.01 0.00 -0.00 -0.03 -0.03 -0.03 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.01 17 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.06 -0.05 -0.07 18 6 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.03 -0.01 0.03 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.02 20 6 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.13 -0.10 -0.11 21 6 -0.01 0.06 0.03 -0.00 0.02 0.01 -0.00 -0.00 0.01 22 6 0.00 -0.04 0.01 0.00 -0.01 0.00 -0.00 -0.02 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 -0.42 -0.09 0.14 0.56 -0.01 0.05 0.03 34 1 0.14 -0.00 0.21 0.05 -0.00 0.09 0.37 0.03 0.52 35 1 0.03 0.10 0.03 0.02 0.06 0.02 0.24 0.55 0.25 36 1 -0.02 0.03 0.26 -0.01 0.01 0.10 0.05 0.02 -0.21 37 1 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 38 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.05 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.03 -0.03 40 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.01 -0.02 41 1 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.00 0.01 0.01 42 1 -0.36 0.05 0.44 -0.20 0.04 0.28 0.05 -0.01 -0.11 43 1 0.26 -0.08 -0.31 0.07 -0.01 -0.03 -0.08 -0.01 0.06 79 80 81 A A A Frequencies -- 1210.6744 1216.9534 1244.3211 Red. masses -- 1.1976 1.4207 3.2281 Frc consts -- 1.0343 1.2397 2.9449 IR Inten -- 4.5310 4.3648 57.2746 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 0.00 0.01 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.01 0.01 -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 -0.01 0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.03 7 7 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.03 8 7 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.02 -0.02 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 -0.01 0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.02 14 6 0.00 -0.00 -0.00 0.01 -0.02 0.01 0.00 -0.05 -0.04 15 6 -0.00 -0.00 -0.00 -0.07 -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 -0.02 0.02 -0.02 -0.01 -0.01 -0.01 18 6 0.00 -0.00 0.00 -0.04 0.03 -0.05 -0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 0.06 0.05 0.05 -0.01 0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.05 -0.07 0.06 0.01 0.02 0.01 21 6 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.02 0.02 22 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.04 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.05 0.07 24 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.02 0.01 25 6 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.09 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 -0.02 0.02 0.09 28 6 0.02 -0.03 -0.08 -0.00 0.00 0.00 -0.08 0.11 0.29 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 -0.11 31 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.02 -0.04 32 1 0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.03 -0.27 -0.13 33 1 -0.00 0.00 0.00 -0.01 0.04 0.05 -0.05 0.15 0.25 34 1 0.02 0.00 0.02 0.39 0.01 0.56 -0.01 -0.00 -0.01 35 1 0.01 0.02 0.01 -0.30 -0.56 -0.23 0.03 0.07 0.01 36 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.03 -0.07 37 1 -0.01 0.05 0.06 0.01 -0.02 -0.02 0.08 -0.20 -0.28 38 1 0.09 0.08 -0.40 -0.00 -0.00 0.00 0.11 -0.05 -0.44 39 1 -0.14 0.50 0.39 0.00 -0.00 -0.00 -0.02 -0.02 0.08 40 1 -0.11 -0.11 0.48 -0.00 0.00 0.00 0.00 0.07 -0.02 41 1 0.07 -0.29 -0.19 0.00 0.00 -0.00 0.12 -0.30 -0.38 42 1 -0.00 0.00 -0.00 0.06 -0.01 -0.05 0.03 0.01 0.02 43 1 -0.00 -0.00 0.00 -0.03 0.01 0.04 -0.07 -0.02 0.04 82 83 84 A A A Frequencies -- 1246.4861 1253.6048 1266.2443 Red. masses -- 1.5926 1.8428 4.2315 Frc consts -- 1.4579 1.7062 3.9975 IR Inten -- 15.5095 57.7747 158.4864 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 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.08 -0.08 -0.09 3 9 0.01 0.01 0.00 0.00 0.00 -0.00 0.05 0.04 0.04 4 8 0.00 -0.03 -0.00 -0.00 -0.01 -0.00 0.01 -0.05 -0.00 5 1 -0.02 0.06 -0.00 0.00 -0.03 -0.00 -0.03 0.12 0.01 6 7 -0.01 -0.08 0.06 0.00 0.03 -0.01 0.00 0.04 -0.01 7 7 0.02 -0.00 -0.08 -0.01 -0.01 0.03 -0.01 -0.03 0.05 8 7 -0.01 0.04 0.06 0.01 0.00 -0.03 0.02 0.05 -0.07 9 7 0.00 -0.01 -0.00 0.00 -0.01 -0.02 -0.00 0.00 0.01 10 7 0.01 -0.01 -0.03 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 0.00 -0.04 -0.04 -0.01 0.00 0.01 -0.00 -0.03 0.03 14 6 -0.01 0.07 0.02 0.00 0.03 0.03 0.01 0.12 0.03 15 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.10 0.06 -0.10 16 6 0.00 0.01 0.00 -0.00 0.00 -0.00 0.05 0.05 0.05 17 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.14 0.18 0.16 18 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.09 0.04 0.09 19 6 0.00 -0.01 0.00 0.00 0.01 -0.00 0.02 -0.14 0.02 20 6 -0.01 -0.02 -0.01 0.00 -0.01 0.00 -0.17 -0.09 -0.16 21 6 0.00 -0.02 -0.01 -0.00 -0.04 -0.01 0.00 -0.01 -0.01 22 6 -0.00 0.02 -0.00 0.01 0.07 -0.04 -0.01 -0.04 0.02 23 6 0.00 -0.01 -0.00 0.03 -0.08 -0.10 -0.00 -0.01 0.00 24 6 0.00 -0.00 -0.01 0.01 -0.03 -0.05 0.00 0.01 0.00 25 6 -0.00 0.01 0.01 -0.04 0.07 0.15 0.00 -0.00 -0.01 26 6 0.01 -0.03 -0.02 0.00 -0.02 -0.01 0.00 -0.00 -0.01 27 6 -0.00 0.01 0.02 0.01 0.02 -0.03 -0.00 0.00 0.01 28 6 -0.02 0.03 0.08 -0.02 0.02 0.07 -0.00 0.00 0.01 29 6 -0.00 -0.00 0.02 0.01 -0.05 -0.01 -0.00 0.00 0.01 30 6 0.01 0.01 -0.02 -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 -0.07 0.60 0.28 0.02 -0.18 -0.08 0.02 -0.20 -0.07 33 1 0.10 -0.32 -0.55 -0.02 0.07 0.14 -0.02 0.05 0.15 34 1 0.01 0.01 0.00 0.04 -0.00 0.05 -0.11 0.07 -0.15 35 1 -0.03 -0.07 -0.02 -0.00 0.01 0.01 -0.10 -0.49 -0.09 36 1 0.00 -0.02 -0.03 -0.07 -0.07 0.28 0.09 0.03 -0.33 37 1 -0.01 0.04 0.06 -0.14 0.39 0.55 -0.00 -0.00 0.01 38 1 0.04 -0.01 -0.16 0.06 0.03 -0.29 0.00 -0.00 -0.01 39 1 0.00 -0.01 0.00 0.02 -0.03 -0.07 -0.01 0.01 0.02 40 1 0.02 0.02 -0.07 0.08 0.00 -0.31 -0.00 0.00 0.02 41 1 0.04 -0.12 -0.13 0.06 -0.22 -0.17 0.01 -0.02 -0.02 42 1 -0.02 -0.03 -0.09 -0.07 0.01 0.07 -0.34 0.03 0.21 43 1 0.05 0.03 -0.01 0.07 -0.00 -0.06 0.21 -0.00 -0.13 85 86 87 A A A Frequencies -- 1283.2980 1299.1478 1310.6204 Red. masses -- 3.6674 2.9628 1.7037 Frc consts -- 3.5585 2.9463 1.7242 IR Inten -- 127.0536 185.3346 53.4940 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 2 9 0.02 0.02 0.02 0.03 0.02 0.03 0.01 0.01 0.01 3 9 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 4 8 0.01 -0.06 -0.00 -0.05 -0.04 -0.01 0.06 -0.04 0.00 5 1 -0.03 0.09 -0.01 0.08 -0.65 -0.04 -0.10 0.67 0.05 6 7 -0.00 0.03 0.00 -0.00 0.02 0.00 -0.00 0.02 0.01 7 7 -0.01 -0.04 0.03 -0.00 -0.03 0.02 -0.00 -0.02 0.02 8 7 0.02 0.06 -0.07 0.02 0.05 -0.04 0.01 0.05 -0.06 9 7 0.02 -0.14 -0.07 -0.01 0.09 0.05 -0.00 0.01 0.00 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 -0.05 -0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.01 13 6 -0.01 -0.04 0.03 -0.04 -0.03 0.02 0.01 -0.03 0.04 14 6 -0.02 0.19 0.04 0.07 0.23 0.10 -0.12 0.04 -0.04 15 6 0.03 -0.01 0.03 0.05 0.01 0.04 0.03 -0.00 0.03 16 6 -0.02 -0.00 -0.02 -0.04 -0.01 -0.04 -0.00 -0.01 0.00 17 6 -0.04 -0.04 -0.04 -0.05 -0.07 -0.05 -0.02 -0.03 -0.02 18 6 -0.01 -0.00 -0.02 -0.02 0.01 -0.02 -0.03 -0.01 -0.03 19 6 -0.00 0.04 -0.00 0.00 0.05 0.00 0.01 0.02 0.01 20 6 0.02 -0.03 0.03 0.04 -0.05 0.04 0.05 0.02 0.04 21 6 -0.01 -0.16 0.01 0.03 -0.01 -0.10 0.00 0.03 0.04 22 6 0.00 0.27 0.00 0.01 -0.11 -0.04 -0.02 -0.08 0.03 23 6 -0.02 -0.00 0.09 0.00 0.05 -0.01 0.01 -0.03 -0.02 24 6 0.00 0.12 -0.00 -0.01 -0.10 0.06 0.01 0.02 -0.02 25 6 0.02 0.05 -0.08 0.01 -0.09 -0.00 -0.01 0.02 0.02 26 6 -0.00 -0.01 0.02 0.00 0.01 -0.02 -0.00 -0.00 0.00 27 6 0.00 -0.03 0.01 -0.01 0.02 0.02 0.00 0.00 -0.01 28 6 0.01 0.01 -0.03 -0.00 -0.00 0.02 0.00 -0.00 0.00 29 6 -0.00 0.00 0.02 0.00 0.02 -0.01 0.00 -0.01 -0.00 30 6 0.00 -0.04 -0.00 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 -0.01 0.00 -0.07 -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 0.04 -0.01 0.05 0.02 -0.01 0.02 -0.05 -0.02 -0.06 35 1 -0.02 0.02 0.01 -0.05 -0.07 -0.07 -0.01 0.08 0.01 36 1 -0.11 -0.20 0.35 0.05 0.02 -0.37 0.15 0.10 -0.59 37 1 0.09 -0.33 -0.34 -0.01 0.09 0.03 -0.02 0.05 0.08 38 1 -0.07 -0.06 0.31 0.05 0.05 -0.22 -0.01 -0.00 0.02 39 1 -0.01 0.02 0.04 0.01 -0.03 -0.02 -0.00 0.02 0.01 40 1 -0.01 -0.00 0.04 -0.03 0.00 0.13 0.01 0.00 -0.06 41 1 0.01 -0.08 -0.04 -0.04 0.19 0.11 0.01 -0.06 -0.04 42 1 -0.29 0.01 0.17 -0.20 -0.00 0.15 -0.08 0.00 0.02 43 1 0.28 0.05 -0.16 0.16 0.06 -0.08 0.22 0.05 -0.07 88 89 90 A A A Frequencies -- 1329.9302 1337.1869 1345.0542 Red. masses -- 1.5209 2.6151 2.3624 Frc consts -- 1.5850 2.7550 2.5181 IR Inten -- 52.7699 3.3989 28.1734 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 0.04 -0.02 -0.00 -0.01 0.01 0.00 -0.02 0.01 0.01 5 1 -0.06 0.43 0.02 0.01 -0.06 -0.01 0.04 -0.24 -0.01 6 7 -0.00 -0.01 0.00 -0.00 0.16 -0.02 -0.00 -0.06 0.02 7 7 -0.00 -0.00 0.02 0.03 -0.03 -0.14 -0.01 0.00 0.05 8 7 0.00 0.01 0.00 0.01 -0.01 -0.11 -0.01 0.01 0.03 9 7 -0.00 0.03 -0.00 0.01 -0.01 -0.05 0.03 -0.05 -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 0.01 -0.02 -0.03 -0.16 0.19 0.01 0.05 -0.06 12 6 0.00 -0.00 -0.00 -0.00 -0.03 0.01 0.00 0.02 -0.01 13 6 0.01 -0.01 0.01 0.03 0.00 0.03 0.01 -0.00 -0.02 14 6 -0.09 -0.02 0.03 0.02 -0.02 0.00 0.06 0.02 -0.07 15 6 -0.01 -0.02 -0.01 -0.00 -0.00 -0.01 0.01 0.02 0.01 16 6 0.02 0.01 0.02 0.00 -0.00 0.00 -0.01 -0.01 -0.02 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 0.02 0.00 19 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 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 -0.04 -0.01 -0.00 0.02 -0.03 0.00 0.09 22 6 0.02 0.03 -0.06 -0.01 0.03 0.03 -0.04 0.03 0.14 23 6 -0.01 0.04 0.02 -0.00 0.01 0.00 0.00 -0.02 -0.01 24 6 -0.01 -0.06 0.04 0.00 -0.02 -0.01 0.02 0.02 -0.06 25 6 0.00 -0.10 0.03 -0.01 -0.02 0.03 -0.02 0.04 0.05 26 6 -0.00 0.01 0.00 -0.01 -0.00 0.02 -0.02 -0.03 0.08 27 6 -0.01 0.03 0.02 -0.00 0.01 -0.00 0.00 -0.01 -0.01 28 6 -0.00 0.05 -0.00 0.00 0.04 -0.02 0.00 0.14 -0.06 29 6 0.01 0.02 -0.03 0.00 -0.01 -0.01 0.00 -0.04 0.00 30 6 0.01 -0.01 -0.03 0.00 -0.01 -0.01 0.01 -0.05 -0.02 31 6 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 32 1 0.01 -0.05 -0.05 -0.10 0.39 0.48 0.03 -0.12 -0.15 33 1 -0.00 -0.00 -0.00 -0.03 0.09 0.19 0.02 -0.04 -0.09 34 1 -0.01 0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.01 -0.00 35 1 0.02 0.06 0.04 0.00 -0.01 -0.01 -0.01 -0.05 -0.04 36 1 -0.10 -0.07 0.37 0.00 -0.00 -0.00 0.11 0.06 -0.39 37 1 0.00 0.02 -0.01 0.00 -0.00 -0.01 0.00 -0.01 0.02 38 1 0.10 0.08 -0.41 0.05 0.03 -0.20 0.09 0.05 -0.39 39 1 0.07 -0.24 -0.19 0.04 -0.15 -0.12 0.10 -0.36 -0.28 40 1 -0.09 -0.05 0.35 -0.04 -0.04 0.15 -0.08 -0.11 0.34 41 1 -0.08 0.32 0.23 -0.03 0.11 0.09 -0.05 0.17 0.16 42 1 0.02 -0.00 -0.04 -0.07 0.03 0.02 -0.09 0.01 0.05 43 1 0.13 -0.01 -0.10 -0.36 0.03 0.39 -0.09 -0.01 0.05 91 92 93 A A A Frequencies -- 1366.0270 1375.3452 1387.2089 Red. masses -- 2.3325 2.9822 6.4976 Frc consts -- 2.5644 3.3236 7.3669 IR Inten -- 305.3365 24.3698 24.6837 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 0.01 -0.01 0.01 3 9 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 -0.03 -0.02 4 8 -0.01 0.01 -0.00 -0.01 0.00 0.01 -0.03 0.01 -0.00 5 1 0.02 -0.12 0.01 0.01 -0.08 0.00 0.04 -0.29 -0.03 6 7 0.01 0.04 -0.05 0.01 0.03 -0.06 -0.00 -0.01 0.02 7 7 0.01 0.03 -0.06 0.01 0.04 -0.05 -0.00 -0.01 0.02 8 7 0.01 -0.05 0.04 0.01 -0.05 0.06 0.01 0.03 -0.04 9 7 -0.03 -0.02 0.12 0.04 -0.01 -0.15 -0.00 -0.04 0.01 10 7 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 11 6 -0.01 -0.04 0.03 -0.00 -0.04 0.02 0.00 0.00 -0.01 12 6 -0.01 -0.01 0.05 -0.01 -0.00 0.06 0.00 -0.01 -0.01 13 6 -0.11 0.01 0.05 -0.10 0.01 0.05 -0.06 -0.01 0.04 14 6 0.02 -0.00 -0.01 0.03 0.00 -0.09 0.05 0.06 -0.03 15 6 -0.01 0.01 0.00 -0.00 0.03 0.00 0.01 -0.27 0.04 16 6 -0.00 -0.00 -0.00 -0.01 0.02 -0.02 0.07 -0.10 0.09 17 6 0.01 0.00 0.01 0.02 -0.05 0.03 -0.13 0.33 -0.14 18 6 -0.00 -0.00 -0.00 0.01 0.04 0.01 0.01 -0.19 0.00 19 6 -0.00 -0.00 -0.00 -0.02 0.00 -0.02 0.08 -0.07 0.09 20 6 0.00 -0.01 0.00 -0.00 -0.05 0.00 -0.03 0.34 -0.08 21 6 0.01 0.01 -0.02 -0.02 -0.01 0.07 -0.02 -0.02 0.05 22 6 0.02 -0.04 -0.07 -0.03 0.06 0.12 0.00 0.02 -0.01 23 6 0.01 -0.06 -0.02 -0.01 0.04 0.03 -0.00 -0.03 0.01 24 6 0.00 0.11 -0.02 0.00 -0.07 -0.01 0.01 0.09 -0.04 25 6 0.01 0.08 -0.05 -0.01 -0.11 0.08 -0.00 -0.10 0.04 26 6 -0.01 -0.04 0.04 0.01 0.04 -0.04 0.01 0.01 -0.05 27 6 0.00 -0.05 0.01 -0.01 0.08 0.00 -0.02 0.07 0.04 28 6 -0.00 0.13 -0.04 0.00 -0.14 0.04 -0.00 -0.08 0.03 29 6 -0.01 -0.03 0.03 0.01 0.03 -0.06 0.02 0.02 -0.08 30 6 0.01 -0.07 -0.02 -0.01 0.08 0.03 -0.01 0.05 0.03 31 6 0.00 -0.02 0.00 -0.00 0.02 -0.00 0.00 0.01 -0.00 32 1 -0.03 0.12 0.11 -0.02 0.09 0.07 -0.00 0.01 -0.00 33 1 -0.01 0.02 0.10 -0.01 0.00 0.08 0.02 -0.04 -0.06 34 1 -0.00 0.00 0.01 -0.03 0.02 -0.03 0.27 -0.12 0.32 35 1 -0.00 0.01 0.01 0.01 0.00 -0.02 0.05 -0.11 0.03 36 1 0.00 0.01 -0.01 0.03 0.01 -0.11 0.09 0.00 -0.23 37 1 -0.03 0.04 0.11 0.03 -0.06 -0.12 0.00 -0.04 0.01 38 1 0.00 -0.04 -0.00 0.02 0.05 -0.09 0.02 0.02 -0.07 39 1 0.03 -0.15 -0.06 -0.00 0.07 -0.01 0.02 -0.07 -0.07 40 1 -0.05 -0.06 0.21 0.03 0.05 -0.14 -0.02 -0.01 0.09 41 1 -0.01 0.02 0.05 0.00 0.02 -0.02 -0.01 0.05 0.03 42 1 0.42 -0.09 -0.11 0.36 -0.08 -0.07 0.24 -0.06 -0.11 43 1 0.56 0.06 -0.48 0.57 0.05 -0.51 0.17 0.11 -0.04 94 95 96 A A A Frequencies -- 1395.4459 1397.4563 1430.0246 Red. masses -- 5.3927 2.8133 4.1008 Frc consts -- 6.1870 3.2370 4.9409 IR Inten -- 517.3096 125.5590 73.5622 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 -0.00 -0.00 0.00 2 9 -0.00 0.00 -0.00 0.01 0.00 0.01 0.03 -0.00 0.03 3 9 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.01 4 8 -0.01 0.02 0.00 0.01 -0.01 -0.00 0.02 0.00 0.00 5 1 0.03 -0.15 0.01 -0.02 0.10 0.01 -0.01 0.14 -0.01 6 7 -0.02 -0.04 0.09 0.02 0.03 -0.11 -0.00 -0.00 0.00 7 7 -0.01 -0.04 0.05 0.01 0.05 -0.07 -0.00 0.00 0.01 8 7 0.02 0.06 -0.14 -0.04 -0.10 0.19 0.01 0.00 -0.01 9 7 -0.03 -0.10 0.13 -0.01 -0.04 0.05 -0.00 0.01 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 0.03 0.00 0.00 -0.03 -0.01 0.00 -0.00 -0.00 12 6 0.01 0.01 -0.06 -0.02 0.02 0.08 -0.00 -0.00 0.01 13 6 -0.03 -0.00 0.06 0.10 0.01 -0.13 0.00 0.02 0.02 14 6 0.05 -0.07 -0.00 -0.02 0.04 0.02 -0.06 -0.05 -0.03 15 6 -0.01 0.12 -0.02 0.02 0.02 0.02 0.18 0.09 0.18 16 6 -0.04 0.02 -0.05 -0.01 -0.02 -0.00 -0.12 -0.12 -0.13 17 6 0.05 -0.10 0.05 -0.02 -0.00 -0.02 -0.10 0.01 -0.10 18 6 -0.00 0.07 -0.00 -0.01 -0.00 -0.01 0.15 0.19 0.16 19 6 -0.03 0.00 -0.03 0.02 -0.00 0.02 -0.08 -0.13 -0.08 20 6 0.02 -0.11 0.04 0.00 0.01 0.00 -0.07 0.05 -0.08 21 6 -0.02 -0.01 0.05 -0.01 -0.01 0.01 0.00 0.00 0.01 22 6 0.03 0.00 -0.09 0.01 -0.01 -0.03 0.01 0.00 -0.03 23 6 0.00 -0.13 -0.00 0.00 -0.05 -0.00 -0.00 0.01 0.00 24 6 0.02 0.29 -0.08 0.01 0.12 -0.03 -0.00 -0.01 0.00 25 6 -0.00 -0.15 0.04 -0.00 -0.06 0.01 0.00 0.00 -0.00 26 6 0.03 0.00 -0.12 0.01 0.00 -0.05 -0.00 0.00 0.01 27 6 -0.04 0.13 0.12 -0.02 0.05 0.05 0.00 -0.01 -0.01 28 6 -0.00 -0.11 0.05 -0.00 -0.04 0.02 -0.00 0.00 -0.00 29 6 0.04 0.03 -0.17 0.02 0.01 -0.06 -0.00 0.00 0.01 30 6 -0.02 0.07 0.07 -0.01 0.02 0.03 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 0.01 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.02 0.01 33 1 0.03 -0.03 -0.15 -0.03 0.06 0.17 0.00 -0.01 -0.02 34 1 -0.07 0.02 -0.07 -0.01 -0.03 -0.02 0.24 -0.16 0.31 35 1 -0.03 0.03 0.00 -0.03 -0.04 -0.01 -0.10 -0.64 -0.23 36 1 0.03 0.01 -0.10 0.05 0.01 -0.14 -0.02 -0.01 0.07 37 1 -0.03 -0.05 0.12 -0.01 -0.02 0.06 0.00 0.00 -0.00 38 1 0.01 -0.01 -0.06 0.00 -0.01 -0.02 0.00 0.00 -0.00 39 1 0.06 -0.23 -0.16 0.02 -0.09 -0.06 -0.00 0.02 0.01 40 1 -0.08 -0.06 0.33 -0.03 -0.02 0.13 0.00 0.01 -0.02 41 1 -0.03 0.07 0.08 -0.01 0.02 0.03 -0.00 0.01 0.00 42 1 0.31 -0.04 -0.26 -0.65 0.11 0.47 0.02 0.04 -0.17 43 1 -0.20 0.10 0.31 -0.11 -0.22 -0.17 -0.04 -0.11 -0.06 97 98 99 A A A Frequencies -- 1439.6743 1467.1625 1467.8524 Red. masses -- 4.3634 1.4191 3.3970 Frc consts -- 5.3284 1.7998 4.3123 IR Inten -- 19.3749 94.9752 87.0401 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 -0.01 -0.01 -0.01 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 -0.03 -0.00 -0.00 0.04 -0.01 -0.00 0.02 -0.00 6 7 0.04 0.06 -0.20 0.01 0.01 -0.03 -0.00 -0.00 0.01 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 -0.02 -0.02 0.05 0.04 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.04 -0.05 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.05 -0.20 -0.20 0.00 -0.00 -0.01 -0.00 0.00 0.00 12 6 -0.05 -0.10 0.28 -0.00 -0.04 0.01 0.00 -0.00 -0.01 13 6 0.02 -0.03 0.00 -0.01 -0.04 -0.10 -0.00 0.01 0.02 14 6 0.01 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 0.01 15 6 -0.01 -0.00 -0.01 0.01 -0.03 0.01 0.00 -0.01 0.00 16 6 0.00 0.01 0.00 -0.03 0.01 -0.03 0.01 0.00 0.01 17 6 0.01 -0.01 0.01 0.03 0.02 0.03 -0.01 -0.00 -0.01 18 6 -0.00 -0.00 -0.00 0.02 0.01 0.03 0.00 0.00 0.00 19 6 -0.00 0.01 -0.00 -0.05 -0.00 -0.06 0.01 0.00 0.01 20 6 0.00 -0.01 0.00 0.02 0.01 0.02 -0.01 0.00 -0.01 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.04 22 6 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.05 23 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.04 -0.01 24 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.13 0.05 25 6 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.11 -0.05 26 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.05 -0.08 -0.17 27 6 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.05 0.04 0.18 28 6 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.12 -0.05 29 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.05 -0.10 -0.15 30 6 -0.00 -0.00 0.00 -0.00 0.01 0.02 -0.05 0.07 0.19 31 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 32 1 -0.01 0.33 0.03 0.01 -0.03 -0.02 -0.00 -0.00 0.00 33 1 0.05 -0.46 -0.23 -0.01 -0.02 0.04 -0.00 0.01 0.01 34 1 -0.01 0.01 -0.01 0.10 0.01 0.12 -0.02 0.00 -0.02 35 1 0.01 0.03 0.01 0.04 0.03 0.03 -0.00 -0.02 -0.02 36 1 -0.01 -0.01 0.02 0.01 -0.00 -0.01 -0.03 0.00 0.09 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.03 -0.04 38 1 -0.00 -0.00 0.00 -0.01 -0.02 0.03 -0.09 -0.19 0.41 39 1 0.00 -0.00 0.00 0.01 -0.03 -0.01 0.06 -0.39 -0.13 40 1 -0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.06 -0.20 0.31 41 1 -0.00 -0.00 0.00 0.01 -0.04 -0.02 0.07 -0.42 -0.16 42 1 0.03 0.03 -0.48 0.34 -0.21 0.51 -0.05 0.04 -0.13 43 1 -0.26 -0.13 0.15 0.12 0.59 0.37 -0.00 -0.11 -0.09 100 101 102 A A A Frequencies -- 1483.5626 1498.2777 1506.2130 Red. masses -- 3.2113 4.3336 3.7078 Frc consts -- 4.1643 5.7317 4.9561 IR Inten -- 226.6451 428.8471 30.4759 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 0.03 0.03 0.04 -0.00 -0.01 -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 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 -0.00 0.00 0.05 0.00 -0.00 -0.00 0.00 -0.02 -0.00 6 7 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.03 -0.07 7 7 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.03 -0.11 -0.11 8 7 -0.01 0.03 0.01 -0.00 0.00 0.00 -0.05 0.26 0.20 9 7 0.01 0.00 -0.02 0.05 0.03 -0.18 -0.00 -0.01 0.00 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 0.00 0.00 -0.02 0.11 0.10 12 6 -0.00 -0.02 0.01 0.00 -0.00 -0.00 0.02 -0.21 -0.06 13 6 -0.02 -0.02 -0.05 -0.00 0.00 0.00 0.01 -0.06 -0.02 14 6 -0.01 -0.04 -0.01 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 15 6 0.01 0.12 0.00 0.01 0.00 0.01 -0.00 0.01 -0.00 16 6 0.10 -0.04 0.11 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 17 6 -0.13 -0.11 -0.14 0.02 0.03 0.02 0.00 0.00 0.00 18 6 -0.04 0.04 -0.05 0.00 -0.02 0.00 -0.00 -0.01 -0.00 19 6 0.17 -0.02 0.18 -0.02 -0.00 -0.02 0.00 -0.00 0.00 20 6 -0.13 -0.03 -0.13 0.02 -0.00 0.02 -0.00 -0.00 -0.00 21 6 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 22 6 -0.00 0.00 0.02 -0.02 0.01 0.07 -0.01 -0.01 0.03 23 6 0.00 -0.02 -0.01 0.04 -0.18 -0.14 0.00 -0.01 -0.00 24 6 -0.01 0.01 0.03 -0.09 0.11 0.34 0.00 0.02 -0.01 25 6 0.00 -0.00 -0.00 0.01 -0.02 -0.04 -0.00 -0.00 0.00 26 6 0.00 0.00 -0.01 0.03 0.04 -0.11 -0.00 0.00 0.01 27 6 0.00 -0.00 -0.00 0.00 -0.08 0.01 0.00 0.00 -0.00 28 6 -0.00 -0.00 0.01 -0.03 0.03 0.10 0.00 -0.01 0.00 29 6 -0.00 0.01 -0.00 0.01 0.07 -0.05 -0.00 0.00 0.00 30 6 0.00 -0.01 -0.01 0.02 -0.11 -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 -0.01 -0.01 0.00 -0.00 -0.00 0.02 -0.34 -0.09 33 1 -0.00 -0.02 0.01 -0.00 0.00 0.00 -0.07 -0.00 0.33 34 1 -0.32 -0.03 -0.42 0.06 -0.01 0.08 -0.00 -0.00 0.00 35 1 -0.17 -0.23 -0.15 0.03 0.04 0.03 0.00 0.01 0.00 36 1 -0.03 -0.00 0.13 -0.01 0.01 0.02 -0.02 0.01 0.05 37 1 -0.01 0.01 0.03 -0.11 0.20 0.40 0.00 -0.01 -0.00 38 1 -0.00 0.00 0.02 -0.08 -0.03 0.31 0.01 0.01 -0.02 39 1 -0.01 0.02 0.02 -0.09 0.23 0.27 0.00 0.00 -0.01 40 1 -0.01 0.00 0.02 -0.09 0.01 0.34 0.00 0.01 -0.01 41 1 -0.01 0.02 0.02 -0.07 0.25 0.22 -0.00 0.01 0.00 42 1 0.32 -0.14 0.26 0.01 0.00 -0.01 0.07 0.02 -0.68 43 1 0.08 0.38 0.24 -0.00 -0.01 -0.00 -0.15 -0.21 -0.02 103 104 105 A A A Frequencies -- 1565.5847 1578.6118 1584.9351 Red. masses -- 4.1625 4.9062 8.5283 Frc consts -- 6.0112 7.2035 12.6223 IR Inten -- 95.3166 58.3543 1094.7787 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 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 4 8 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 5 1 0.01 -0.04 0.01 0.01 -0.04 0.01 0.00 -0.01 0.02 6 7 0.00 -0.01 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.03 7 7 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 -0.02 -0.01 8 7 -0.00 0.01 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 9 7 -0.01 0.03 0.03 0.01 0.05 -0.04 0.00 0.06 -0.02 10 7 0.01 -0.01 -0.03 -0.01 0.01 0.02 -0.00 0.00 0.01 11 6 -0.00 0.03 0.02 -0.01 0.05 0.04 -0.01 0.03 0.02 12 6 -0.00 -0.00 0.02 -0.01 0.01 0.05 -0.01 0.01 0.04 13 6 0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 14 6 0.04 -0.00 -0.05 0.03 0.00 -0.03 0.02 -0.05 -0.08 15 6 -0.03 -0.06 -0.03 -0.05 -0.12 -0.04 0.11 0.37 0.10 16 6 0.01 0.04 0.01 0.02 0.07 0.02 -0.07 -0.18 -0.07 17 6 0.01 -0.10 0.01 0.02 -0.15 0.02 -0.01 0.33 -0.02 18 6 0.01 0.07 0.01 0.01 0.12 0.02 -0.07 -0.30 -0.09 19 6 0.01 -0.02 0.01 0.01 -0.04 0.01 0.05 0.10 0.05 20 6 -0.01 0.06 -0.02 -0.00 0.11 -0.02 -0.01 -0.26 0.03 21 6 -0.07 -0.07 0.22 -0.07 -0.06 0.19 -0.09 -0.07 0.23 22 6 0.07 0.07 -0.22 0.06 0.06 -0.20 0.07 0.07 -0.23 23 6 -0.01 0.07 0.04 0.01 -0.05 -0.04 -0.01 0.04 0.03 24 6 0.02 -0.13 -0.07 -0.06 0.01 0.22 -0.02 -0.10 0.09 25 6 -0.04 0.07 0.15 0.05 -0.10 -0.17 0.01 -0.04 -0.03 26 6 0.02 0.05 -0.11 -0.01 -0.04 0.05 0.01 0.00 -0.02 27 6 0.02 -0.12 -0.04 -0.02 0.08 0.06 -0.01 -0.00 0.03 28 6 -0.04 0.07 0.12 0.04 0.00 -0.14 0.01 0.04 -0.06 29 6 0.02 0.04 -0.11 -0.03 -0.06 0.14 -0.01 -0.04 0.06 30 6 0.01 -0.09 -0.02 -0.01 0.11 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 0.01 -0.06 -0.02 0.01 -0.10 -0.03 0.01 -0.08 -0.03 33 1 0.00 -0.03 -0.01 0.01 -0.06 -0.06 0.01 -0.05 -0.05 34 1 -0.03 0.05 -0.06 -0.04 0.08 -0.06 0.07 -0.21 0.14 35 1 -0.04 -0.05 -0.05 -0.05 -0.08 -0.08 0.07 0.24 0.22 36 1 0.11 -0.03 -0.33 0.10 -0.02 -0.29 0.08 -0.02 -0.26 37 1 0.03 -0.02 -0.09 -0.04 0.10 0.18 -0.01 0.03 0.03 38 1 -0.10 -0.02 0.42 0.07 0.01 -0.30 0.00 -0.00 -0.02 39 1 -0.09 0.24 0.26 0.07 -0.24 -0.19 0.01 -0.07 -0.02 40 1 -0.09 -0.04 0.35 0.09 0.02 -0.36 0.03 -0.01 -0.13 41 1 -0.08 0.22 0.24 0.08 -0.22 -0.25 0.03 -0.08 -0.10 42 1 -0.03 0.01 -0.02 -0.04 0.01 -0.01 0.07 -0.02 0.01 43 1 -0.04 -0.03 0.01 -0.04 -0.03 0.01 -0.05 0.04 0.07 106 107 108 A A A Frequencies -- 1590.6065 1635.4732 1656.5509 Red. masses -- 4.6684 7.1890 8.1455 Frc consts -- 6.9590 11.3293 13.1697 IR Inten -- 68.3925 0.4893 204.1576 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 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.03 6 7 0.04 -0.07 -0.19 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.02 -0.12 -0.09 -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 -0.01 0.00 -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 0.24 0.19 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.06 0.11 0.31 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 -0.01 0.01 0.02 0.01 -0.00 -0.01 0.02 0.00 -0.02 15 6 0.00 -0.00 0.00 0.00 0.01 0.00 -0.13 0.02 -0.13 16 6 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.28 -0.06 0.32 17 6 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.21 0.14 -0.25 18 6 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.15 0.07 0.16 19 6 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.26 0.03 -0.28 20 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.16 -0.19 0.18 21 6 0.02 0.02 -0.06 -0.02 -0.02 0.05 -0.02 -0.00 0.04 22 6 -0.02 -0.02 0.06 0.02 0.01 -0.06 0.01 0.00 -0.03 23 6 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 24 6 0.01 0.01 -0.03 -0.01 -0.09 0.06 -0.00 0.01 0.01 25 6 -0.00 0.01 0.01 0.01 0.37 -0.16 0.00 -0.00 -0.01 26 6 -0.00 0.00 0.00 -0.03 -0.19 0.17 -0.00 -0.00 0.01 27 6 0.00 -0.00 -0.01 -0.03 0.27 0.04 0.00 0.00 -0.00 28 6 -0.00 -0.01 0.02 0.00 -0.34 0.10 -0.00 -0.00 0.00 29 6 0.00 0.01 -0.02 0.02 0.16 -0.15 0.00 0.00 -0.00 30 6 0.00 -0.01 -0.00 0.02 -0.25 -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 -0.55 -0.16 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.08 -0.37 -0.42 -0.00 0.00 0.00 -0.00 0.00 0.01 34 1 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.32 -0.05 -0.40 35 1 0.01 -0.00 0.00 0.00 0.01 0.00 0.03 -0.27 0.04 36 1 -0.03 0.00 0.08 0.02 -0.00 -0.07 0.02 0.01 -0.10 37 1 0.00 -0.01 -0.02 -0.01 0.07 0.05 -0.00 0.01 0.02 38 1 -0.00 -0.00 0.01 0.09 -0.13 -0.33 0.00 -0.00 -0.01 39 1 -0.00 0.02 0.01 0.10 -0.17 -0.33 0.00 0.00 -0.00 40 1 -0.01 0.00 0.04 -0.07 0.12 0.23 -0.00 0.00 0.00 41 1 -0.01 0.02 0.03 -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 -0.05 0.01 -0.01 43 1 -0.03 0.06 0.11 -0.01 -0.00 0.00 0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1688.1308 2374.6587 3124.3627 Red. masses -- 6.1761 12.6787 1.0655 Frc consts -- 10.3700 42.1238 6.1281 IR Inten -- 33.4507 175.2699 7.9225 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 0.01 -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 -0.01 -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 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 -0.00 -0.02 -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 0.04 -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 -0.17 -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 -0.00 0.02 0.02 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 0.40 0.05 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.49 -0.52 0.56 112 113 114 A A A Frequencies -- 3178.4101 3220.2019 3235.8209 Red. masses -- 1.0888 1.1026 1.0888 Frc consts -- 6.4809 6.7364 6.7170 IR Inten -- 172.0685 1.3478 5.4622 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 -0.03 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 0.00 -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 -0.00 -0.01 -0.00 0.00 0.00 0.00 35 1 0.66 -0.47 0.58 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 0.82 0.11 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.34 0.40 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.08 0.01 41 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.03 42 1 -0.00 -0.00 -0.00 0.22 0.88 0.12 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.21 0.22 -0.24 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3242.0916 3250.5829 3250.8936 Red. masses -- 1.0899 1.0910 1.0896 Frc consts -- 6.7498 6.7918 6.7844 IR Inten -- 0.9950 15.1385 9.0783 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 -0.08 -0.00 -0.00 -0.04 -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 0.04 0.00 -0.00 -0.07 -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 -0.01 -0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 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 0.01 0.88 0.02 0.00 0.47 0.01 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 -0.01 -0.46 -0.05 0.01 0.86 0.10 37 1 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 38 1 0.01 -0.08 -0.01 0.00 -0.03 -0.00 -0.01 0.08 0.01 39 1 0.01 0.03 -0.04 -0.01 -0.03 0.04 0.02 0.09 -0.10 40 1 -0.09 0.83 0.12 0.00 -0.00 -0.00 -0.00 0.01 0.00 41 1 -0.07 -0.33 0.39 -0.00 -0.00 0.00 0.00 0.01 -0.01 42 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.03 0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3251.0268 3256.0916 3291.4884 Red. masses -- 1.0962 1.0960 1.0976 Frc consts -- 6.8265 6.8462 7.0061 IR Inten -- 5.3917 2.6141 4.2784 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 -0.01 -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 0.05 -0.06 -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 0.00 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 -0.16 -0.43 0.88 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.09 0.05 34 1 0.00 0.02 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 0.17 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 0.01 0.03 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.00 38 1 0.06 -0.52 -0.07 -0.01 0.06 0.01 -0.00 0.00 0.00 39 1 -0.12 -0.52 0.62 0.01 0.06 -0.07 0.00 0.00 -0.00 40 1 0.01 -0.06 -0.01 0.06 -0.50 -0.08 0.00 -0.00 -0.00 41 1 -0.01 -0.06 0.08 -0.12 -0.54 0.64 -0.00 -0.00 0.00 42 1 0.00 0.01 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 -- 3296.1865 3309.8263 3833.2125 Red. masses -- 1.0943 1.1004 1.0663 Frc consts -- 7.0047 7.1025 9.2313 IR Inten -- 29.7497 1.4911 50.8882 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 0.06 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 0.09 -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 0.15 0.81 -0.56 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.01 0.06 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -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 -- 5694.05632******************** X -0.21105 -0.67576 0.70627 Y 0.01686 0.71992 0.69386 Z 0.97733 -0.15835 0.14054 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01521 0.00281 0.00266 Rotational constants (GHZ): 0.31695 0.05849 0.05541 Zero-point vibrational energy 803846.1 (Joules/Mol) 192.12382 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.63 24.71 40.11 43.69 61.56 (Kelvin) 64.30 83.81 91.09 123.94 149.65 184.60 199.85 222.79 236.65 250.97 274.67 317.60 344.74 396.57 411.58 423.09 449.89 495.29 517.25 541.18 567.78 577.40 585.06 640.63 648.57 664.63 696.44 697.43 773.78 783.67 805.03 819.15 821.66 836.58 855.34 866.74 918.90 948.13 965.37 969.73 974.55 1005.31 1007.41 1072.34 1081.75 1121.91 1139.69 1151.47 1179.51 1215.23 1223.95 1236.45 1250.10 1258.86 1271.05 1299.81 1306.29 1313.98 1350.86 1369.77 1410.13 1413.25 1446.21 1451.14 1489.12 1494.33 1513.96 1521.64 1587.64 1654.90 1699.35 1703.38 1723.75 1741.89 1750.92 1790.30 1793.42 1803.66 1821.84 1846.38 1869.18 1885.69 1913.47 1923.91 1935.23 1965.41 1978.82 1995.88 2007.74 2010.63 2057.49 2071.37 2110.92 2111.91 2134.52 2155.69 2167.10 2252.53 2271.27 2280.37 2288.53 2353.08 2383.41 2428.84 3416.60 4495.26 4573.02 4633.15 4655.62 4664.65 4676.86 4677.31 4677.50 4684.79 4735.72 4742.48 4762.10 5515.14 Zero-point correction= 0.306169 (Hartree/Particle) Thermal correction to Energy= 0.331186 Thermal correction to Enthalpy= 0.332130 Thermal correction to Gibbs Free Energy= 0.246886 Sum of electronic and zero-point Energies= -1752.789540 Sum of electronic and thermal Energies= -1752.764523 Sum of electronic and thermal Enthalpies= -1752.763579 Sum of electronic and thermal Free Energies= -1752.848823 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.822 95.225 179.411 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.990 Vibrational 206.045 89.264 98.417 Vibration 1 0.593 1.987 7.498 Vibration 2 0.593 1.986 6.936 Vibration 3 0.593 1.984 5.975 Vibration 4 0.594 1.984 5.805 Vibration 5 0.595 1.980 5.126 Vibration 6 0.595 1.980 5.039 Vibration 7 0.596 1.974 4.516 Vibration 8 0.597 1.972 4.351 Vibration 9 0.601 1.959 3.746 Vibration 10 0.605 1.946 3.378 Vibration 11 0.611 1.925 2.971 Vibration 12 0.615 1.914 2.819 Vibration 13 0.620 1.897 2.612 Vibration 14 0.623 1.886 2.498 Vibration 15 0.627 1.874 2.387 Vibration 16 0.634 1.852 2.219 Vibration 17 0.647 1.809 1.953 Vibration 18 0.657 1.780 1.806 Vibration 19 0.677 1.718 1.561 Vibration 20 0.684 1.700 1.497 Vibration 21 0.689 1.685 1.450 Vibration 22 0.701 1.649 1.348 Vibration 23 0.723 1.587 1.192 Vibration 24 0.734 1.556 1.124 Vibration 25 0.747 1.521 1.055 Vibration 26 0.762 1.482 0.983 Vibration 27 0.767 1.467 0.958 Vibration 28 0.771 1.456 0.939 Vibration 29 0.805 1.371 0.810 Vibration 30 0.810 1.359 0.793 Vibration 31 0.820 1.334 0.760 Vibration 32 0.840 1.285 0.699 Vibration 33 0.841 1.284 0.697 Vibration 34 0.893 1.166 0.570 Vibration 35 0.900 1.151 0.555 Vibration 36 0.915 1.119 0.525 Vibration 37 0.925 1.098 0.506 Vibration 38 0.927 1.094 0.502 Vibration 39 0.938 1.071 0.483 Vibration 40 0.952 1.044 0.459 Vibration 41 0.961 1.027 0.446 Q Log10(Q) Ln(Q) Total Bot 0.275753-113 -113.559480 -261.480365 Total V=0 0.185467D+28 27.268266 62.787502 Vib (Bot) 0.299824-129 -129.523133 -298.238035 Vib (Bot) 1 0.160020D+02 1.204174 2.772714 Vib (Bot) 2 0.120603D+02 1.081357 2.489917 Vib (Bot) 3 0.742827D+01 0.870888 2.005293 Vib (Bot) 4 0.681777D+01 0.833642 1.919532 Vib (Bot) 5 0.483457D+01 0.684358 1.575793 Vib (Bot) 6 0.462783D+01 0.665377 1.532088 Vib (Bot) 7 0.354568D+01 0.549700 1.265730 Vib (Bot) 8 0.326026D+01 0.513253 1.181808 Vib (Bot) 9 0.238843D+01 0.378112 0.870636 Vib (Bot) 10 0.197152D+01 0.294802 0.678806 Vib (Bot) 11 0.158964D+01 0.201298 0.463506 Vib (Bot) 12 0.146430D+01 0.165629 0.381374 Vib (Bot) 13 0.130761D+01 0.116479 0.268204 Vib (Bot) 14 0.122738D+01 0.088981 0.204885 Vib (Bot) 15 0.115361D+01 0.062057 0.142892 Vib (Bot) 16 0.104803D+01 0.020372 0.046909 Vib (Bot) 17 0.895803D+00 -0.047788 -0.110035 Vib (Bot) 18 0.818502D+00 -0.086980 -0.200279 Vib (Bot) 19 0.699140D+00 -0.155436 -0.357905 Vib (Bot) 20 0.669930D+00 -0.173971 -0.400582 Vib (Bot) 21 0.648864D+00 -0.187846 -0.432532 Vib (Bot) 22 0.603791D+00 -0.219114 -0.504528 Vib (Bot) 23 0.537948D+00 -0.269260 -0.619994 Vib (Bot) 24 0.510011D+00 -0.292421 -0.673324 Vib (Bot) 25 0.481980D+00 -0.316971 -0.729853 Vib (Bot) 26 0.453424D+00 -0.343496 -0.790928 Vib (Bot) 27 0.443707D+00 -0.352904 -0.812591 Vib (Bot) 28 0.436176D+00 -0.360339 -0.829710 Vib (Bot) 29 0.386620D+00 -0.412716 -0.950314 Vib (Bot) 30 0.380186D+00 -0.420004 -0.967095 Vib (Bot) 31 0.367607D+00 -0.434616 -1.000741 Vib (Bot) 32 0.344311D+00 -0.463049 -1.066211 Vib (Bot) 33 0.343620D+00 -0.463921 -1.068218 Vib (Bot) 34 0.295208D+00 -0.529872 -1.220076 Vib (Bot) 35 0.289589D+00 -0.538218 -1.239294 Vib (Bot) 36 0.277907D+00 -0.556101 -1.280469 Vib (Bot) 37 0.270501D+00 -0.567832 -1.307481 Vib (Bot) 38 0.269210D+00 -0.569909 -1.312264 Vib (Bot) 39 0.261688D+00 -0.582216 -1.340602 Vib (Bot) 40 0.252595D+00 -0.597575 -1.375968 Vib (Bot) 41 0.247254D+00 -0.606858 -1.397341 Vib (V=0) 0.201657D+12 11.304613 26.029832 Vib (V=0) 1 0.165098D+02 1.217742 2.803955 Vib (V=0) 2 0.125706D+02 1.099357 2.531363 Vib (V=0) 3 0.794508D+01 0.900098 2.072553 Vib (V=0) 4 0.733608D+01 0.865464 1.992805 Vib (V=0) 5 0.536036D+01 0.729194 1.679031 Vib (V=0) 6 0.515476D+01 0.712208 1.639920 Vib (V=0) 7 0.408076D+01 0.610741 1.406284 Vib (V=0) 8 0.379838D+01 0.579599 1.334575 Vib (V=0) 9 0.294020D+01 0.468377 1.078479 Vib (V=0) 10 0.253394D+01 0.403796 0.929774 Vib (V=0) 11 0.216642D+01 0.335742 0.773075 Vib (V=0) 12 0.204731D+01 0.311183 0.716525 Vib (V=0) 13 0.189995D+01 0.278742 0.641826 Vib (V=0) 14 0.182532D+01 0.261339 0.601755 Vib (V=0) 15 0.175730D+01 0.244846 0.563779 Vib (V=0) 16 0.166119D+01 0.220419 0.507533 Vib (V=0) 17 0.152590D+01 0.183525 0.422582 Vib (V=0) 18 0.145914D+01 0.164096 0.377846 Vib (V=0) 19 0.135953D+01 0.133390 0.307141 Vib (V=0) 20 0.133595D+01 0.125789 0.289640 Vib (V=0) 21 0.131916D+01 0.120298 0.276996 Vib (V=0) 22 0.128394D+01 0.108545 0.249934 Vib (V=0) 23 0.123443D+01 0.091467 0.210610 Vib (V=0) 24 0.121422D+01 0.084298 0.194102 Vib (V=0) 25 0.119448D+01 0.077179 0.177712 Vib (V=0) 26 0.117498D+01 0.070029 0.161248 Vib (V=0) 27 0.116849D+01 0.067624 0.155710 Vib (V=0) 28 0.116351D+01 0.065771 0.151444 Vib (V=0) 29 0.113204D+01 0.053862 0.124021 Vib (V=0) 30 0.112813D+01 0.052357 0.120557 Vib (V=0) 31 0.112059D+01 0.049448 0.113857 Vib (V=0) 32 0.110708D+01 0.044180 0.101729 Vib (V=0) 33 0.110669D+01 0.044027 0.101375 Vib (V=0) 34 0.108064D+01 0.033683 0.077557 Vib (V=0) 35 0.107781D+01 0.032541 0.074929 Vib (V=0) 36 0.107204D+01 0.030212 0.069565 Vib (V=0) 37 0.106848D+01 0.028767 0.066238 Vib (V=0) 38 0.106787D+01 0.028518 0.065664 Vib (V=0) 39 0.106434D+01 0.027081 0.062356 Vib (V=0) 40 0.106018D+01 0.025381 0.058441 Vib (V=0) 41 0.105779D+01 0.024401 0.056186 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.270802D+08 7.432651 17.114312 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000826 0.000000150 0.000000317 2 9 -0.000001168 -0.000001346 0.000000609 3 9 -0.000001182 0.000000049 -0.000000415 4 8 0.000000053 -0.000000033 0.000000049 5 1 0.000000126 -0.000000315 0.000000284 6 7 -0.000000757 0.000000322 -0.000000511 7 7 -0.000001171 0.000000360 -0.000000716 8 7 -0.000000668 0.000000377 -0.000000523 9 7 0.000000397 0.000000074 -0.000000010 10 7 0.000001600 0.000000317 0.000000319 11 6 -0.000001209 0.000000230 -0.000000668 12 6 -0.000000448 0.000000332 -0.000000477 13 6 -0.000000464 0.000000445 -0.000000481 14 6 -0.000000338 -0.000000018 -0.000000068 15 6 -0.000000670 -0.000000466 0.000000089 16 6 -0.000000835 -0.000000745 0.000000161 17 6 -0.000001246 -0.000001026 0.000000294 18 6 -0.000001663 -0.000001150 0.000000140 19 6 -0.000001643 -0.000000396 -0.000000105 20 6 -0.000001201 -0.000000378 -0.000000184 21 6 -0.000000211 0.000000050 -0.000000019 22 6 0.000000320 0.000000133 -0.000000007 23 6 0.000001188 0.000000147 0.000000280 24 6 0.000000874 0.000000141 0.000000161 25 6 0.000001032 0.000000178 0.000000235 26 6 0.000001531 0.000000240 0.000000398 27 6 0.000001682 0.000000291 0.000000400 28 6 0.000001328 0.000000248 0.000000267 29 6 0.000000814 0.000000209 0.000000157 30 6 0.000000670 0.000000200 0.000000125 31 6 0.000001461 0.000000316 0.000000362 32 1 -0.000001569 0.000000220 -0.000000750 33 1 -0.000000041 0.000000402 -0.000000318 34 1 -0.000000464 -0.000000710 0.000000371 35 1 -0.000001909 -0.000001305 0.000000293 36 1 -0.000000462 0.000000074 -0.000000263 37 1 0.000001580 0.000000205 0.000000441 38 1 0.000001815 0.000000290 0.000000469 39 1 0.000002071 0.000000337 0.000000515 40 1 0.000000541 0.000000185 0.000000054 41 1 0.000000285 0.000000127 0.000000008 42 1 -0.000000739 0.000000542 -0.000000693 43 1 -0.000000134 0.000000696 -0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000724 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000192 RMS 0.000000029 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 --- 0.00072 0.00275 0.00312 0.00505 0.00608 Eigenvalues --- 0.00817 0.01065 0.01276 0.01515 0.01575 Eigenvalues --- 0.01606 0.01678 0.01754 0.01832 0.01852 Eigenvalues --- 0.02014 0.02072 0.02299 0.02341 0.02361 Eigenvalues --- 0.02447 0.02598 0.02617 0.02691 0.02739 Eigenvalues --- 0.02763 0.02859 0.03105 0.03317 0.03551 Eigenvalues --- 0.03779 0.04245 0.04295 0.04743 0.05153 Eigenvalues --- 0.05568 0.05899 0.06408 0.06525 0.07000 Eigenvalues --- 0.07386 0.07987 0.08284 0.09861 0.10686 Eigenvalues --- 0.10742 0.11087 0.11296 0.11361 0.11674 Eigenvalues --- 0.11826 0.11928 0.11982 0.12275 0.12745 Eigenvalues --- 0.14262 0.14890 0.15502 0.15713 0.16217 Eigenvalues --- 0.17756 0.17854 0.18198 0.18277 0.19048 Eigenvalues --- 0.19407 0.19615 0.19964 0.20604 0.21434 Eigenvalues --- 0.22703 0.23590 0.23778 0.24669 0.26025 Eigenvalues --- 0.27094 0.27679 0.28190 0.28467 0.30012 Eigenvalues --- 0.31127 0.31955 0.32811 0.34795 0.34902 Eigenvalues --- 0.35445 0.35650 0.36303 0.36469 0.36931 Eigenvalues --- 0.37004 0.37051 0.37335 0.37513 0.37538 Eigenvalues --- 0.37940 0.38050 0.38117 0.38430 0.38580 Eigenvalues --- 0.40144 0.40703 0.40904 0.41963 0.43536 Eigenvalues --- 0.43692 0.43697 0.44508 0.45118 0.47263 Eigenvalues --- 0.47767 0.48004 0.48553 0.49636 0.50802 Eigenvalues --- 0.52549 0.52947 0.53205 0.53911 0.54395 Eigenvalues --- 0.56495 0.63056 1.27073 Angle between quadratic step and forces= 82.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34601 -0.00000 0.00000 -0.00000 -0.00000 3.34601 R2 3.18949 -0.00000 0.00000 -0.00000 -0.00000 3.18948 R3 2.53980 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R4 2.58389 0.00000 0.00000 0.00000 0.00000 2.58389 R5 1.82607 -0.00000 0.00000 -0.00000 -0.00000 1.82607 R6 2.65958 -0.00000 0.00000 -0.00000 -0.00000 2.65958 R7 2.56721 -0.00000 0.00000 -0.00000 -0.00000 2.56721 R8 2.49281 -0.00000 0.00000 -0.00000 -0.00000 2.49281 R9 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R10 2.49399 0.00000 0.00000 0.00000 0.00000 2.49399 R11 2.54465 0.00000 0.00000 0.00000 0.00000 2.54465 R12 2.72089 0.00000 0.00000 0.00000 0.00000 2.72089 R13 2.53167 -0.00000 0.00000 -0.00000 -0.00000 2.53167 R14 2.53212 -0.00000 0.00000 -0.00000 -0.00000 2.53212 R15 2.19570 -0.00000 0.00000 -0.00000 -0.00000 2.19570 R16 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92324 0.00000 0.00000 -0.00000 -0.00000 2.92324 R19 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R20 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R21 2.95861 0.00000 0.00000 0.00000 0.00000 2.95861 R22 2.78872 -0.00000 0.00000 -0.00000 -0.00000 2.78872 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63693 0.00000 0.00000 0.00000 0.00000 2.63693 R25 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R26 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R27 2.64037 0.00000 0.00000 0.00000 0.00000 2.64037 R28 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R29 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R30 2.58233 0.00000 0.00000 0.00000 0.00000 2.58233 R31 2.61501 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R32 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R33 2.64675 -0.00000 0.00000 0.00000 0.00000 2.64675 R34 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R35 2.77976 0.00000 0.00000 0.00000 0.00000 2.77976 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R38 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R39 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R42 2.64811 -0.00000 0.00000 -0.00000 -0.00000 2.64811 R43 2.70181 0.00000 0.00000 0.00000 0.00000 2.70181 R44 2.61688 -0.00000 0.00000 -0.00000 -0.00000 2.61688 R45 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A3 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A4 1.78519 -0.00000 0.00000 -0.00000 -0.00000 1.78519 A5 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A6 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A7 2.25520 0.00000 0.00000 0.00000 0.00000 2.25520 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A13 2.21639 0.00000 0.00000 0.00000 0.00000 2.21639 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.95696 -0.00000 0.00000 -0.00000 -0.00000 1.95696 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A18 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A19 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A20 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A21 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 A22 1.95210 -0.00000 0.00000 0.00000 0.00000 1.95210 A23 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A24 1.93222 -0.00000 0.00000 0.00000 0.00000 1.93222 A25 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A26 1.84128 -0.00000 0.00000 -0.00000 -0.00000 1.84128 A27 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A28 2.12356 0.00000 0.00000 0.00000 0.00000 2.12356 A29 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 A30 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A31 2.13645 -0.00000 0.00000 0.00000 0.00000 2.13645 A32 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A33 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A35 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A36 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A37 2.06822 -0.00000 0.00000 -0.00000 -0.00000 2.06822 A38 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A39 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A40 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 A41 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A42 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A43 2.22973 -0.00000 0.00000 0.00000 0.00000 2.22973 A44 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 A45 2.01050 0.00000 0.00000 0.00000 0.00000 2.01050 A46 1.96684 0.00000 0.00000 -0.00000 -0.00000 1.96684 A47 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 A48 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A49 1.94745 0.00000 0.00000 0.00000 0.00000 1.94745 A50 2.09993 0.00000 0.00000 -0.00000 -0.00000 2.09993 A51 2.23577 -0.00000 0.00000 0.00000 0.00000 2.23577 A52 1.99783 -0.00000 0.00000 -0.00000 -0.00000 1.99783 A53 2.09620 0.00000 0.00000 -0.00000 -0.00000 2.09620 A54 2.18911 -0.00000 0.00000 0.00000 0.00000 2.18911 A55 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A58 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A59 2.10781 -0.00000 0.00000 0.00000 0.00000 2.10781 A60 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 A61 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A64 2.09611 0.00000 0.00000 -0.00000 -0.00000 2.09611 A65 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A66 2.09472 -0.00000 0.00000 0.00000 0.00000 2.09472 A67 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A69 2.10096 -0.00000 0.00000 -0.00000 -0.00000 2.10096 A70 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A71 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A72 2.09948 0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D2 3.08332 0.00000 0.00000 0.00000 0.00000 3.08332 D3 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D4 3.13408 -0.00000 0.00000 0.00000 0.00000 3.13408 D5 -2.86982 0.00000 0.00000 0.00000 0.00000 -2.86982 D6 -0.77012 -0.00000 0.00000 0.00000 0.00000 -0.77012 D7 1.29464 -0.00000 0.00000 0.00000 0.00000 1.29464 D8 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D9 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D10 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D11 3.13668 -0.00000 0.00000 0.00000 0.00000 3.13668 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10613 -0.00000 0.00000 0.00000 0.00000 -3.10613 D14 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D15 -3.13328 0.00000 0.00000 -0.00000 -0.00000 -3.13328 D16 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D17 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D18 3.10391 0.00000 0.00000 0.00000 0.00000 3.10391 D19 -0.03817 -0.00000 0.00000 -0.00000 -0.00000 -0.03817 D20 1.78261 -0.00000 0.00000 0.00000 0.00000 1.78261 D21 -0.33255 -0.00000 0.00000 0.00000 0.00000 -0.33255 D22 -2.41130 -0.00000 0.00000 0.00000 0.00000 -2.41130 D23 -1.31030 0.00000 0.00000 0.00000 0.00000 -1.31030 D24 2.85773 0.00000 0.00000 0.00000 0.00000 2.85773 D25 0.77898 0.00000 0.00000 0.00000 0.00000 0.77898 D26 0.00948 -0.00000 0.00000 -0.00000 -0.00000 0.00948 D27 -3.08130 -0.00000 0.00000 -0.00000 -0.00000 -3.08130 D28 -0.00991 0.00000 0.00000 0.00000 0.00000 -0.00991 D29 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D30 1.14578 -0.00000 0.00000 0.00000 0.00000 1.14578 D31 -0.96697 0.00000 0.00000 -0.00000 -0.00000 -0.96697 D32 -3.01076 0.00000 0.00000 0.00000 0.00000 -3.01076 D33 -3.04746 -0.00000 0.00000 -0.00000 -0.00000 -3.04746 D34 1.12297 -0.00000 0.00000 -0.00000 -0.00000 1.12297 D35 -0.92082 0.00000 0.00000 0.00000 0.00000 -0.92082 D36 -0.95883 -0.00000 0.00000 0.00000 0.00000 -0.95883 D37 -3.07158 0.00000 0.00000 -0.00000 -0.00000 -3.07158 D38 1.16781 0.00000 0.00000 0.00000 0.00000 1.16781 D39 -0.04701 0.00000 0.00000 0.00000 0.00000 -0.04701 D40 -3.12787 -0.00000 0.00000 0.00000 0.00000 -3.12787 D41 1.99656 -0.00000 0.00000 0.00000 0.00000 1.99656 D42 -1.08430 -0.00000 0.00000 0.00000 0.00000 -1.08430 D43 -2.17980 -0.00000 0.00000 0.00000 0.00000 -2.17980 D44 1.02253 -0.00000 0.00000 0.00000 0.00000 1.02253 D45 0.09483 -0.00000 0.00000 -0.00000 -0.00000 0.09482 D46 -3.03372 -0.00000 0.00000 -0.00000 -0.00000 -3.03372 D47 -1.96087 -0.00000 0.00000 -0.00000 -0.00000 -1.96088 D48 1.19377 -0.00000 0.00000 -0.00000 -0.00000 1.19377 D49 2.22411 -0.00000 0.00000 -0.00000 -0.00000 2.22410 D50 -0.90444 -0.00000 0.00000 -0.00000 -0.00000 -0.90444 D51 -3.10619 -0.00000 0.00000 -0.00000 -0.00000 -3.10619 D52 -0.03186 -0.00000 0.00000 -0.00000 -0.00000 -0.03186 D53 -0.02331 -0.00000 0.00000 0.00000 0.00000 -0.02331 D54 3.05102 0.00000 0.00000 0.00000 0.00000 3.05102 D55 0.06023 -0.00000 0.00000 0.00000 0.00000 0.06023 D56 -3.12382 0.00000 0.00000 0.00000 0.00000 -3.12382 D57 -3.02156 -0.00000 0.00000 -0.00000 -0.00000 -3.02156 D58 0.07757 0.00000 0.00000 0.00000 0.00000 0.07757 D59 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D60 -0.06255 0.00000 0.00000 -0.00000 -0.00000 -0.06255 D61 0.06313 -0.00000 0.00000 -0.00000 -0.00000 0.06313 D62 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D63 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D64 0.09826 -0.00000 0.00000 0.00000 0.00000 0.09826 D65 0.09524 0.00000 0.00000 0.00000 0.00000 0.09524 D66 -2.98141 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 D68 3.03262 0.00000 0.00000 -0.00000 -0.00000 3.03262 D69 3.05302 0.00000 0.00000 0.00000 0.00000 3.05302 D70 -0.04511 -0.00000 0.00000 -0.00000 -0.00000 -0.04511 D71 0.08472 -0.00000 0.00000 0.00000 0.00000 0.08472 D72 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D73 -3.06971 -0.00000 0.00000 -0.00000 -0.00000 -3.06971 D74 0.01430 -0.00000 0.00000 0.00000 0.00000 0.01430 D75 0.00586 0.00000 0.00000 -0.00000 -0.00000 0.00586 D76 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.12784 -0.00000 0.00000 -0.00000 -0.00000 -3.12784 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 -3.08218 -0.00000 0.00000 -0.00003 -0.00003 -3.08221 D80 0.05959 -0.00000 0.00000 -0.00003 -0.00003 0.05956 D81 0.07058 -0.00000 0.00000 -0.00003 -0.00003 0.07056 D82 -3.07083 -0.00000 0.00000 -0.00003 -0.00003 -3.07086 D83 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D84 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D85 0.00256 0.00000 0.00000 -0.00000 -0.00000 0.00256 D86 -3.13375 -0.00000 0.00000 -0.00000 -0.00000 -3.13376 D87 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D88 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D90 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D93 3.13548 0.00000 0.00000 0.00000 0.00000 3.13548 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D97 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00127 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.555828D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7706 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6878 -DE/DX = 0.0 ! ! R3 R(2,17) 1.344 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3673 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9663 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4074 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3585 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3191 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3503 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3198 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3466 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4398 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3397 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3399 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1619 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0816 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5469 -DE/DX = 0.0 ! ! R19 R(13,42) 1.088 -DE/DX = 0.0 ! ! R20 R(13,43) 1.093 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5656 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4757 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3982 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3954 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3868 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0836 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3972 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3793 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0895 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3665 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3838 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0852 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4006 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0816 -DE/DX = 0.0 ! ! R35 R(24,25) 1.471 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4009 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4015 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3855 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0847 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4008 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0844 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4013 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4297 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3848 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0846 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0842 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0689 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.0593 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3911 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2836 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7738 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.9646 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.2137 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1884 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2286 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2478 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5223 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3216 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9898 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6885 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.1255 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5958 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.4276 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.0861 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9181 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.675 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.2934 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.8473 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1594 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.7081 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.4614 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.4976 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.92 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.6712 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3202 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.0233 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.4094 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.4584 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.3715 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7693 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.7671 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.3266 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.5001 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.0617 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.3266 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.7976 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.2057 -DE/DX = 0.0 ! ! A42 A(15,20,19) 121.9519 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.7542 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0488 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1932 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6917 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.4863 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.7507 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.5809 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3172 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.1003 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.4673 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.1033 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4267 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6427 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1966 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.1607 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6394 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7688 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5911 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7281 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.334 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9378 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.0981 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8831 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0188 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7055 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9183 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3762 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.668 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.0407 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2912 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9649 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9895 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.2981 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.6613 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.018 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.5695 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -164.4285 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -44.1245 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.1774 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1484 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.735 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.3111 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7183 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2649 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -177.9684 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.071 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5235 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3827 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.6452 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 177.841 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -2.1869 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.1359 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.0536 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.1571 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.0746 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.736 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.6324 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.543 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.5456 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5677 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9947 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.6484 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.4034 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -172.5038 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.6067 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.3414 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -52.759 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.937 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -175.9888 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.9108 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.6937 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.2138 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.3946 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.1255 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.8935 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.5865 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.433 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.8192 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -112.35 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 68.3977 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 127.4318 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.8205 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -177.9714 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.8255 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.3356 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.8103 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.4511 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -178.9816 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.1228 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.4445 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.9162 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.5837 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.617 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.8829 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.0911 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.6302 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.4567 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -170.822 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.3414 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.7562 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.9253 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.5846 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.8543 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.4449 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.8816 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.8191 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.3355 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7271 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.212 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.1797 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.5975 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.4126 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 4.0425 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -175.9473 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.843 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4592 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1469 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5509 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8597 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0767 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1304 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9332 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0545 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9535 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6498 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2491 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0562 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.984 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8432 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1166 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0725 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9684 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9677 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0086 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0217 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9574 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9373 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0016 -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 0.419402D+01 0.106601D+02 0.355584D+02 x 0.121021D+00 0.307606D+00 0.102606D+01 y -0.348302D+01 -0.885295D+01 -0.295303D+02 z 0.233319D+01 0.593037D+01 0.197816D+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 0.565414D+03 0.837857D+02 0.932241D+02 aniso 0.823704D+03 0.122060D+03 0.135810D+03 xx 0.215821D+03 0.319813D+02 0.355840D+02 yx -0.575241D+02 -0.852419D+01 -0.948445D+01 yy 0.464012D+03 0.687595D+02 0.765053D+02 zx 0.122768D+02 0.181923D+01 0.202416D+01 zy -0.234000D+03 -0.346753D+02 -0.385814D+02 zz 0.101641D+04 0.150616D+03 0.167583D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.88298689 17.81430804 -0.15742962 9 -0.52551232 10.12665001 -10.08562712 9 5.64527441 18.32263020 -10.71663667 8 5.08220562 14.23553459 -3.83999455 1 3.29159970 13.92961866 -3.65373196 7 9.80403210 9.08969282 -7.59841274 7 9.36248107 12.67184292 -9.88789125 7 8.99344926 13.13956370 -7.40663796 7 3.32054776 21.90813696 -2.81547101 7 -0.82345932 34.64654619 2.36527216 6 9.84257924 10.22453517 -9.90084449 6 9.25451367 10.98599193 -6.07651681 6 8.32436227 15.62894809 -6.53569180 6 5.47605388 15.85010805 -5.91639072 6 3.83420271 15.06454228 -8.24889046 6 2.30847243 12.91118303 -8.12134196 6 0.93038180 12.20240115 -10.23462819 6 0.91766897 13.65719419 -12.43802799 6 2.48954278 15.73283752 -12.55868155 6 3.94593993 16.38527441 -10.52849608 6 4.75620759 18.48449649 -5.35176511 6 3.97931060 19.47594316 -3.06009924 6 2.96251206 20.50261692 1.29120339 6 2.76470261 22.51203261 -0.42006009 6 1.99793789 25.10567681 0.22193299 6 1.53177279 25.83726985 2.72310662 6 0.80546624 28.28959685 3.28268802 6 0.53613476 30.05680244 1.33022709 6 1.00197320 29.34607698 -1.17783203 6 1.72639772 26.88981754 -1.71642277 6 -0.21371055 32.58904460 1.90052689 1 10.24727414 9.22408547 -11.63667390 1 9.02982958 10.90830080 -4.04890174 1 2.24846725 11.70502109 -6.46766593 1 -0.41395003 13.16848664 -13.93021621 1 4.81402139 19.82068389 -6.90634343 1 2.59300140 20.51696676 3.30133335 1 1.74021334 24.50039978 4.26288434 1 0.44838015 28.84617829 5.22233669 1 0.79270269 30.71904396 -2.68509683 1 2.09010162 26.32019811 -3.65055670 1 8.83062862 16.96247267 -8.01653175 1 9.38397742 16.06325177 -4.81680588 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.419402D+01 0.106601D+02 0.355584D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.419402D+01 0.106601D+02 0.355584D+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 0.565414D+03 0.837857D+02 0.932241D+02 aniso 0.823704D+03 0.122060D+03 0.135810D+03 xx 0.214275D+03 0.317523D+02 0.353292D+02 yx -0.381335D+02 -0.565080D+01 -0.628736D+01 yy 0.627834D+03 0.930354D+02 0.103516D+03 zx 0.308995D+02 0.457883D+01 0.509464D+01 zy 0.344206D+03 0.510060D+02 0.567519D+02 zz 0.854132D+03 0.126569D+03 0.140827D+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,2.1964390967,5.350 1866505,7.7231589183\F,-0.3494318221,7.4120475334,1.489263027\F,2.9714 077759,10.154754693,4.8111359202\O,2.7453063875,5.923761838,5.04799209 69\H,1.7986170217,5.7371708481,4.9957278278\N,5.1433330925,6.097605069 7,1.6080311033\N,4.9040275459,8.1557132043,2.5150144349\N,4.7505480484 ,7.2001016781,3.4566484372\N,1.891737932,7.7200578822,8.748353535\N,-0 .1170993229,9.1631686834,15.9348879761\C,5.137809738,7.4441667075,1.42 83597069\C,4.891386427,5.9830893865,2.8978105093\C,4.4302549878,7.5454 476403,4.8172630968\C,2.9350601456,7.3152463171,5.1402633882\C,2.02467 70913,8.0954408187,4.1334440548\C,1.2021290351,7.3924227628,3.24796050 03\C,0.4352203609,8.1010553755,2.3353913983\C,0.4067051258,9.497958319 1,2.3262642536\C,1.253130259,10.175421625,3.1789194307\C,2.0597267511, 9.4873438544,4.0410671858\C,2.5844248652,7.837524899,6.4752004946\C,2. 2166003383,7.1162342868,7.597410375\C,1.7536305172,5.4982273808,9.3450 970051\C,1.6392527416,6.8407758434,9.7274134998\C,1.2646519771,7.31666 55397,11.0679373623\C,1.0622535092,6.4292637622,12.1328819694\C,0.7066 409463,6.9000582183,13.3864228169\C,0.5487789943,8.2766498499,13.59238 25102\C,0.7510695853,9.1732239809,12.5345864895\C,1.1059752337,8.69203 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