Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PBE1PBE_opt_dmso.com Output=isavuconazole_2113413_PBE1PBE_opt_dmso.log Initial command: /opt/g16/l1.exe "/tmp/Gau-19589.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= 19591. 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=dmso) ---------------------------------------------------------------------- 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=21,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 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=21,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2622 2488. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3198 994. EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.01020 SCF Done: E(RPBE1PBE) = -1753.10155560 A.U. after 19 cycles NFock= 19 Conv=0.78D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11160 -24.79961 -24.79956 -19.26992 -14.49932 Alpha occ. eigenvalues -- -14.43555 -14.43088 -14.41336 -14.39902 -10.34992 Alpha occ. eigenvalues -- -10.33773 -10.32694 -10.32017 -10.31509 -10.31208 Alpha occ. eigenvalues -- -10.30583 -10.30254 -10.29946 -10.29607 -10.29311 Alpha occ. eigenvalues -- -10.28537 -10.28290 -10.27994 -10.27225 -10.27149 Alpha occ. eigenvalues -- -10.26763 -10.26302 -10.25446 -10.24829 -10.22606 Alpha occ. eigenvalues -- -8.07874 -6.01554 -6.01187 -6.00980 -1.26055 Alpha occ. eigenvalues -- -1.25529 -1.12326 -1.10302 -1.02971 -0.94738 Alpha occ. eigenvalues -- -0.94485 -0.91544 -0.90084 -0.88013 -0.86258 Alpha occ. eigenvalues -- -0.85914 -0.83357 -0.79991 -0.79793 -0.77463 Alpha occ. eigenvalues -- -0.76781 -0.74424 -0.69469 -0.68194 -0.65760 Alpha occ. eigenvalues -- -0.65481 -0.64083 -0.63411 -0.62343 -0.61475 Alpha occ. eigenvalues -- -0.59740 -0.58624 -0.57207 -0.56430 -0.55755 Alpha occ. eigenvalues -- -0.54676 -0.53689 -0.52246 -0.51793 -0.51088 Alpha occ. eigenvalues -- -0.49554 -0.48946 -0.48623 -0.47956 -0.47494 Alpha occ. eigenvalues -- -0.46827 -0.46159 -0.45718 -0.45258 -0.45224 Alpha occ. eigenvalues -- -0.44349 -0.44126 -0.43319 -0.43010 -0.42689 Alpha occ. eigenvalues -- -0.42284 -0.40343 -0.40205 -0.39211 -0.38716 Alpha occ. eigenvalues -- -0.38410 -0.38043 -0.37692 -0.36553 -0.35566 Alpha occ. eigenvalues -- -0.35171 -0.33693 -0.33250 -0.32653 -0.32024 Alpha occ. eigenvalues -- -0.31034 -0.30177 -0.29026 -0.28407 -0.27295 Alpha occ. eigenvalues -- -0.26723 -0.24822 -0.19349 Alpha virt. eigenvalues -- -0.15399 -0.07191 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0.57113 0.57869 0.58273 0.58583 Alpha virt. eigenvalues -- 0.59315 0.59490 0.59917 0.60193 0.60704 Alpha virt. eigenvalues -- 0.61105 0.61898 0.62407 0.63048 0.63241 Alpha virt. eigenvalues -- 0.64535 0.65014 0.65626 0.65951 0.66256 Alpha virt. eigenvalues -- 0.66799 0.67392 0.67447 0.68072 0.68951 Alpha virt. eigenvalues -- 0.70858 0.71210 0.71395 0.72128 0.72964 Alpha virt. eigenvalues -- 0.73031 0.73769 0.74534 0.75439 0.76453 Alpha virt. eigenvalues -- 0.76687 0.77607 0.78084 0.78455 0.79248 Alpha virt. eigenvalues -- 0.79342 0.79870 0.80444 0.80637 0.81142 Alpha virt. eigenvalues -- 0.82743 0.83071 0.83300 0.83918 0.84241 Alpha virt. eigenvalues -- 0.84693 0.85198 0.86639 0.86751 0.87196 Alpha virt. eigenvalues -- 0.87549 0.88374 0.88700 0.89300 0.89714 Alpha virt. eigenvalues -- 0.90444 0.90952 0.91441 0.92045 0.93096 Alpha virt. eigenvalues -- 0.93645 0.94713 0.95023 0.95826 0.97126 Alpha virt. eigenvalues -- 0.97612 0.98836 0.99651 1.00200 1.01382 Alpha virt. eigenvalues -- 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2 F 0.000000 -0.000000 -0.000000 -0.000714 0.000194 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017431 4 O 0.000000 0.000000 0.004315 0.007954 -0.000000 0.002690 5 H 0.000000 0.000000 -0.000157 0.000375 -0.000000 -0.000030 6 N 0.000000 -0.041104 -0.029698 0.000014 0.000000 -0.000000 7 N 0.000000 -0.047659 0.002973 -0.000050 -0.000000 -0.000008 8 N 0.000000 0.005394 -0.040741 0.000141 -0.000000 0.000029 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.001167 10 N 0.897941 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.405199 0.005565 -0.000012 0.000000 -0.000000 12 C 0.000000 0.006046 0.391966 0.000736 -0.000000 -0.000005 13 C 0.000000 -0.000132 0.001954 -0.000758 0.000001 -0.001404 14 C 0.000000 0.000003 -0.000274 -0.008975 0.000013 -0.023600 15 C -0.000000 0.000003 0.000100 -0.042258 0.000489 -0.008978 16 C 0.000000 0.000005 0.000051 0.360860 0.005108 -0.000218 17 C 0.000000 0.000002 0.000000 -0.016754 -0.044181 0.000009 18 C -0.000000 0.000000 0.000000 0.006026 0.368148 -0.000014 19 C -0.000000 0.000000 0.000000 0.000058 -0.030710 0.000182 20 C 0.000000 -0.000000 -0.000005 0.003255 0.002735 -0.000019 21 C -0.000000 -0.000000 0.000038 0.000599 0.000003 0.350074 22 C 0.000000 -0.000000 -0.000000 -0.000015 -0.000000 -0.026923 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000047 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000432 25 C 0.001069 -0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005012 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040591 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.248770 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040642 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004602 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.649027 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.504771 -0.000104 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000104 0.469023 0.000072 0.000000 -0.000001 34 H -0.000000 0.000000 0.000072 0.524593 -0.000132 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000132 0.542848 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.469754 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000191 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.005070 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005231 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000170 -0.000000 -0.000000 0.000000 -0.000000 0.000081 42 H 0.000000 -0.000021 -0.000089 -0.000000 -0.000000 0.000471 43 H 0.000000 0.000005 0.000997 -0.000007 -0.000000 0.000116 37 38 39 40 41 42 1 S -0.025910 0.000001 -0.000000 -0.000000 0.000092 -0.000022 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.012177 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002887 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000200 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000180 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004519 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.030050 9 N 0.003712 0.000023 0.000001 -0.000004 0.015902 0.000002 10 N 0.000000 -0.000000 0.000521 0.000501 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000032 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.003838 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.375328 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.029908 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005890 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000058 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000010 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000082 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001199 21 C -0.000074 0.000000 0.000000 -0.000000 -0.000036 -0.000759 22 C 0.002426 -0.000002 -0.000000 0.000000 -0.000310 0.000156 23 C 0.361873 0.004225 0.000005 0.000001 0.000575 0.000000 24 C -0.006609 -0.009891 -0.000163 -0.000157 -0.011197 0.000000 25 C -0.004536 -0.034889 0.002593 0.002795 -0.039267 0.000000 26 C 0.002284 0.374842 -0.026264 0.000459 0.004283 0.000000 27 C 0.000069 -0.028938 0.380806 0.003771 0.000417 -0.000000 28 C 0.000001 0.003299 -0.038796 -0.039693 0.003407 0.000000 29 C 0.000001 0.000491 0.003682 0.381381 -0.031558 -0.000000 30 C -0.000163 0.004164 0.000530 -0.026666 0.378437 -0.000000 31 C 0.000000 -0.000191 -0.005070 -0.005231 -0.000170 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000021 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000089 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000081 0.000471 37 H 0.431339 0.002446 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002446 0.518466 -0.004015 0.000014 -0.000127 0.000000 39 H -0.000002 -0.004015 0.504353 -0.000127 0.000014 0.000000 40 H 0.000000 0.000014 -0.000127 0.506487 -0.003954 0.000000 41 H -0.000008 -0.000127 0.000014 -0.003954 0.506640 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486064 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016464 43 1 S 0.000949 2 F -0.000000 3 F 0.000132 4 O -0.001357 5 H -0.000288 6 N 0.000107 7 N 0.002493 8 N -0.036323 9 N -0.000022 10 N 0.000000 11 C -0.000212 12 C -0.000889 13 C 0.388276 14 C -0.040408 15 C 0.005833 16 C 0.000012 17 C -0.000001 18 C 0.000000 19 C -0.000001 20 C 0.000009 21 C -0.002528 22 C 0.001015 23 C -0.000002 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000005 33 H 0.000997 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 -0.016464 43 H 0.496708 Mulliken charges: 1 1 S 0.425975 2 F -0.298743 3 F -0.307453 4 O -0.565460 5 H 0.358117 6 N -0.518733 7 N -0.286187 8 N -0.304654 9 N -0.501033 10 N -0.527445 11 C 0.184790 12 C 0.286849 13 C -0.072964 14 C 0.146548 15 C -0.024552 16 C -0.232497 17 C 0.344399 18 C -0.231524 19 C -0.188906 20 C 0.309590 21 C -0.071083 22 C 0.046103 23 C -0.356631 24 C 0.290348 25 C 0.046672 26 C -0.151714 27 C -0.115290 28 C 0.037254 29 C -0.109939 30 C -0.135060 31 C 0.285476 32 H 0.167591 33 H 0.193982 34 H 0.165092 35 H 0.155492 36 H 0.214542 37 H 0.233150 38 H 0.170083 39 H 0.181932 40 H 0.180423 41 H 0.176779 42 H 0.196832 43 H 0.201848 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.425975 2 F -0.298743 3 F -0.307453 4 O -0.207343 6 N -0.518733 7 N -0.286187 8 N -0.304654 9 N -0.501033 10 N -0.527445 11 C 0.352382 12 C 0.480830 13 C 0.325716 14 C 0.146548 15 C -0.024552 16 C -0.067405 17 C 0.344399 18 C -0.076032 19 C -0.188906 20 C 0.309590 21 C 0.143458 22 C 0.046103 23 C -0.123481 24 C 0.290348 25 C 0.046672 26 C 0.018369 27 C 0.066642 28 C 0.037254 29 C 0.070485 30 C 0.041719 31 C 0.285476 Electronic spatial extent (au): = 101895.0475 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4428 Y= -9.5557 Z= 6.2189 Tot= 11.4098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.1671 YY= -318.3029 ZZ= -184.2892 XY= -8.3883 XZ= 39.7463 YZ= -39.5394 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 46.0860 YY= -90.0498 ZZ= 43.9638 XY= -8.3883 XZ= 39.7463 YZ= -39.5394 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1148.3076 YYY= -5676.4771 ZZZ= -5199.8424 XYY= -534.3928 XXY= -1394.3382 XXZ= -1149.6490 XZZ= 78.3831 YZZ= -2351.3217 YYZ= -2074.7658 XYZ= 205.4538 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7771.3383 YYYY= -81162.5202 ZZZZ= -110941.6552 XXXY= -8329.4343 XXXZ= -5390.4310 YYYX= -10303.4134 YYYZ= -38289.3571 ZZZX= -774.3040 ZZZY= -52352.9876 XXYY= -12372.6829 XXZZ= -12440.8283 YYZZ= -36139.3111 XXYZ= -9004.2731 YYXZ= -875.4111 ZZXY= 115.0566 N-N= 2.805172138110D+03 E-N=-9.714837945226D+03 KE= 1.741002667057D+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 -0.001609174 0.001678346 0.005298283 2 9 -0.001952988 -0.003094191 -0.003229313 3 9 0.003339702 0.003025467 0.002990881 4 8 -0.002672767 0.002261834 0.000045383 5 1 0.002755390 -0.001049632 -0.000383139 6 7 0.000316080 0.001590480 -0.002514384 7 7 0.000023620 -0.001908166 -0.000385630 8 7 -0.000611431 -0.002242973 -0.001705517 9 7 -0.000696258 0.000144029 0.003039700 10 7 -0.000309580 0.000466230 0.001078319 11 6 0.000807723 0.001652747 -0.003485674 12 6 -0.001261397 0.000404638 0.005998094 13 6 0.001133229 0.000752682 0.004124189 14 6 -0.002236695 -0.005141688 -0.001805143 15 6 0.003160674 0.000733858 0.003097897 16 6 0.000697486 -0.001504769 -0.001788083 17 6 0.000835781 0.003808843 0.003501692 18 6 -0.001138987 -0.007251347 0.000182486 19 6 0.003426071 0.015837758 0.002724303 20 6 -0.007526376 -0.010006081 -0.007342941 21 6 0.000007225 -0.000007134 0.002177743 22 6 0.000570855 -0.003523844 -0.002190103 23 6 0.002252223 -0.003967589 -0.007067175 24 6 0.000087737 0.006741145 -0.000957765 25 6 -0.000341707 0.000351828 0.000787032 26 6 0.000414897 -0.002083090 -0.000494795 27 6 -0.000310975 -0.000748698 0.001677362 28 6 0.000375097 -0.000763117 -0.001193360 29 6 -0.000254473 0.002383078 0.000092697 30 6 0.000026084 0.000442013 -0.000216878 31 6 0.000491072 -0.000607287 -0.001760889 32 1 0.000093105 0.000097336 -0.000109149 33 1 0.000114915 0.000575248 0.000339786 34 1 -0.000441900 0.000122217 0.001070906 35 1 0.000112660 0.000048781 -0.000741264 36 1 0.000405807 0.000255705 0.000005489 37 1 0.000300090 -0.000202536 -0.000355052 38 1 -0.000293772 0.000628520 0.000477302 39 1 0.000198162 -0.000227048 -0.000773226 40 1 0.000179316 -0.000277009 -0.000570790 41 1 -0.000289799 0.000355078 0.000772096 42 1 0.000136072 -0.000559110 0.000362152 43 1 -0.000312792 0.000807445 -0.000773522 ------------------------------------------------------------------- Cartesian Forces: Max 0.015837758 RMS 0.002787824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009464725 RMS 0.001475932 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01111 0.01148 0.01196 Eigenvalues --- 0.01363 0.01539 0.01552 0.01558 0.01692 Eigenvalues --- 0.01692 0.01727 0.01794 0.01834 0.01957 Eigenvalues --- 0.02045 0.02078 0.02078 0.02140 0.02141 Eigenvalues --- 0.02147 0.02167 0.02181 0.02182 0.02200 Eigenvalues --- 0.02213 0.02213 0.02215 0.02255 0.02261 Eigenvalues --- 0.02273 0.02321 0.02323 0.02463 0.02472 Eigenvalues --- 0.02523 0.02557 0.04319 0.05512 0.05735 Eigenvalues --- 0.06735 0.07718 0.09454 0.12832 0.15941 Eigenvalues --- 0.15958 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16903 0.17789 0.22000 0.22001 0.22061 Eigenvalues --- 0.22967 0.23133 0.23320 0.23478 0.23663 Eigenvalues --- 0.23972 0.24000 0.24927 0.24941 0.24965 Eigenvalues --- 0.24978 0.24980 0.24985 0.24994 0.24998 Eigenvalues --- 0.25000 0.25000 0.26040 0.27793 0.28046 Eigenvalues --- 0.34299 0.34936 0.34947 0.35131 0.35280 Eigenvalues --- 0.35299 0.35364 0.35378 0.35409 0.35434 Eigenvalues --- 0.35524 0.35605 0.35785 0.35793 0.35880 Eigenvalues --- 0.39932 0.40994 0.41717 0.42426 0.42525 Eigenvalues --- 0.43758 0.44014 0.44678 0.45478 0.45505 Eigenvalues --- 0.46031 0.46720 0.46871 0.46910 0.47772 Eigenvalues --- 0.48155 0.49975 0.51718 0.51871 0.53459 Eigenvalues --- 0.53695 0.54100 0.54105 0.56115 0.57560 Eigenvalues --- 0.58709 0.62238 1.26741 RFO step: Lambda=-1.83176424D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03620704 RMS(Int)= 0.00053617 Iteration 2 RMS(Cart)= 0.00084154 RMS(Int)= 0.00002516 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00002516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35590 -0.00190 0.00000 -0.00675 -0.00675 3.34915 R2 3.21010 -0.00616 0.00000 -0.01715 -0.01716 3.19294 R3 2.52925 0.00477 0.00000 0.00826 0.00826 2.53751 R4 2.56311 0.00539 0.00000 0.01001 0.01001 2.57312 R5 1.83227 -0.00254 0.00000 -0.00473 -0.00473 1.82754 R6 2.66746 -0.00118 0.00000 -0.00270 -0.00270 2.66476 R7 2.56706 0.00016 0.00000 0.00070 0.00070 2.56776 R8 2.48652 0.00464 0.00000 0.00749 0.00749 2.49401 R9 2.55225 0.00140 0.00000 0.00218 0.00218 2.55442 R10 2.49260 0.00049 0.00000 0.00086 0.00086 2.49346 R11 2.55000 -0.00309 0.00000 -0.00586 -0.00586 2.54414 R12 2.71645 0.00161 0.00000 0.00402 0.00402 2.72048 R13 2.52493 0.00150 0.00000 0.00264 0.00265 2.52758 R14 2.54130 -0.00354 0.00000 -0.00620 -0.00619 2.53511 R15 2.19514 0.00121 0.00000 0.00096 0.00096 2.19609 R16 2.04419 0.00015 0.00000 0.00043 0.00043 2.04462 R17 2.04270 -0.00033 0.00000 -0.00091 -0.00091 2.04179 R18 2.92038 0.00018 0.00000 0.00064 0.00064 2.92102 R19 2.05778 -0.00045 0.00000 -0.00129 -0.00129 2.05649 R20 2.06828 -0.00111 0.00000 -0.00322 -0.00322 2.06506 R21 2.96636 0.00026 0.00000 0.00099 0.00099 2.96735 R22 2.78523 -0.00008 0.00000 -0.00021 -0.00021 2.78502 R23 2.64224 -0.00074 0.00000 -0.00194 -0.00198 2.64027 R24 2.63719 0.00102 0.00000 0.00228 0.00227 2.63946 R25 2.62190 -0.00031 0.00000 -0.00106 -0.00109 2.62082 R26 2.04832 -0.00018 0.00000 -0.00050 -0.00050 2.04782 R27 2.64455 0.00070 0.00000 0.00143 0.00144 2.64599 R28 2.58792 0.00624 0.00000 0.01248 0.01252 2.60044 R29 2.05760 0.00037 0.00000 0.00105 0.00105 2.05865 R30 2.57365 0.00243 0.00000 0.00496 0.00499 2.57864 R31 2.62183 -0.00253 0.00000 -0.00528 -0.00528 2.61655 R32 2.05016 0.00026 0.00000 0.00073 0.00073 2.05089 R33 2.63287 0.00463 0.00000 0.00986 0.00985 2.64272 R34 2.04407 -0.00008 0.00000 -0.00023 -0.00023 2.04384 R35 2.78003 -0.00011 0.00000 -0.00030 -0.00030 2.77973 R36 2.64663 0.00058 0.00000 0.00128 0.00128 2.64791 R37 2.64748 0.00099 0.00000 0.00216 0.00216 2.64963 R38 2.61786 -0.00042 0.00000 -0.00085 -0.00085 2.61701 R39 2.05192 -0.00072 0.00000 -0.00202 -0.00202 2.04991 R40 2.64701 0.00069 0.00000 0.00153 0.00153 2.64854 R41 2.05066 -0.00047 0.00000 -0.00134 -0.00134 2.04932 R42 2.64724 0.00068 0.00000 0.00149 0.00149 2.64873 R43 2.70224 -0.00071 0.00000 -0.00173 -0.00173 2.70052 R44 2.61763 -0.00090 0.00000 -0.00188 -0.00188 2.61575 R45 2.05088 -0.00038 0.00000 -0.00106 -0.00106 2.04982 R46 2.04977 -0.00041 0.00000 -0.00115 -0.00115 2.04861 A1 1.55260 -0.00033 0.00000 -0.00190 -0.00193 1.55066 A2 1.88778 0.00278 0.00000 0.01716 0.01716 1.90494 A3 1.78502 0.00115 0.00000 0.00660 0.00660 1.79162 A4 1.78229 0.00224 0.00000 0.00832 0.00832 1.79061 A5 1.91464 -0.00017 0.00000 -0.00162 -0.00163 1.91301 A6 2.10542 0.00160 0.00000 0.00690 0.00690 2.11232 A7 2.26193 -0.00142 0.00000 -0.00512 -0.00512 2.25681 A8 1.96088 -0.00175 0.00000 -0.00651 -0.00651 1.95438 A9 2.01551 -0.00259 0.00000 -0.01054 -0.01054 2.00497 A10 2.14816 0.00133 0.00000 0.00546 0.00546 2.15362 A11 2.11949 0.00127 0.00000 0.00509 0.00508 2.12458 A12 1.92729 -0.00063 0.00000 -0.00275 -0.00276 1.92453 A13 2.21361 0.00089 0.00000 0.00494 0.00494 2.21855 A14 2.14229 -0.00026 0.00000 -0.00219 -0.00219 2.14010 A15 1.96450 -0.00180 0.00000 -0.00807 -0.00807 1.95643 A16 1.87400 0.00078 0.00000 0.00513 0.00514 1.87914 A17 1.91244 0.00029 0.00000 -0.00101 -0.00101 1.91143 A18 1.91953 0.00049 0.00000 0.00328 0.00329 1.92281 A19 1.87984 0.00071 0.00000 0.00281 0.00279 1.88263 A20 1.91348 -0.00046 0.00000 -0.00218 -0.00218 1.91130 A21 1.83540 -0.00007 0.00000 0.00041 0.00045 1.83585 A22 1.94216 0.00020 0.00000 0.00782 0.00780 1.94996 A23 1.95232 0.00103 0.00000 0.01010 0.01008 1.96240 A24 1.92756 0.00034 0.00000 -0.00179 -0.00185 1.92571 A25 1.96063 -0.00149 0.00000 -0.01446 -0.01448 1.94615 A26 1.84794 -0.00001 0.00000 -0.00198 -0.00208 1.84586 A27 2.09101 -0.00081 0.00000 -0.00272 -0.00271 2.08830 A28 2.11577 0.00169 0.00000 0.00719 0.00720 2.12297 A29 2.07438 -0.00088 0.00000 -0.00433 -0.00435 2.07003 A30 2.08699 -0.00102 0.00000 -0.00636 -0.00646 2.08053 A31 2.12966 -0.00001 0.00000 0.00058 0.00054 2.13020 A32 2.06332 0.00106 0.00000 0.00730 0.00726 2.07058 A33 2.07167 -0.00153 0.00000 -0.00496 -0.00504 2.06663 A34 2.09142 0.00028 0.00000 0.00224 0.00216 2.09359 A35 2.11776 0.00129 0.00000 0.00419 0.00411 2.12188 A36 2.03981 0.00357 0.00000 0.01653 0.01652 2.05632 A37 2.08208 -0.00194 0.00000 -0.00850 -0.00862 2.07346 A38 2.15807 -0.00158 0.00000 -0.00623 -0.00635 2.15172 A39 2.15564 -0.00946 0.00000 -0.03621 -0.03608 2.11957 A40 2.07592 -0.00277 0.00000 -0.01116 -0.01119 2.06473 A41 2.12044 -0.00374 0.00000 -0.01505 -0.01509 2.10535 A42 2.08570 0.00652 0.00000 0.02652 0.02657 2.11227 A43 2.23133 0.00027 0.00000 0.00126 0.00123 2.23255 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-0.00293 -0.00293 2.09944 A63 2.08878 0.00104 0.00000 0.00569 0.00569 2.09447 A64 2.09036 0.00158 0.00000 0.00654 0.00654 2.09689 A65 2.09443 -0.00058 0.00000 -0.00243 -0.00243 2.09201 A66 2.09839 -0.00100 0.00000 -0.00411 -0.00411 2.09429 A67 2.09342 -0.00110 0.00000 -0.00476 -0.00476 2.08866 A68 2.08817 0.00111 0.00000 0.00581 0.00581 2.09398 A69 2.10159 -0.00001 0.00000 -0.00105 -0.00105 2.10054 A70 2.10650 -0.00015 0.00000 -0.00052 -0.00052 2.10598 A71 2.07281 0.00089 0.00000 0.00530 0.00530 2.07811 A72 2.10387 -0.00074 0.00000 -0.00478 -0.00478 2.09909 A73 3.13994 0.00011 0.00000 0.00592 0.00592 3.14586 A74 3.14127 0.00001 0.00000 0.00029 0.00029 3.14157 D1 -0.00311 -0.00012 0.00000 -0.00822 -0.00822 -0.01133 D2 3.09033 -0.00037 0.00000 -0.01851 -0.01856 3.07177 D3 -0.00454 0.00018 0.00000 0.01090 0.01088 0.00633 D4 3.12615 0.00013 0.00000 0.00644 0.00643 3.13258 D5 -2.90331 -0.00040 0.00000 0.00591 0.00591 -2.89740 D6 -0.81603 0.00007 0.00000 0.00818 0.00815 -0.80788 D7 1.24700 0.00087 0.00000 0.01751 0.01753 1.26454 D8 0.00335 -0.00010 0.00000 -0.00324 -0.00323 0.00012 D9 3.13754 -0.00007 0.00000 -0.00257 -0.00257 3.13497 D10 -0.00673 0.00005 0.00000 0.00195 0.00196 -0.00478 D11 3.13296 0.00017 0.00000 0.00605 0.00606 3.13903 D12 -0.00553 -0.00006 0.00000 -0.00164 -0.00164 -0.00717 D13 -3.09932 -0.00006 0.00000 -0.00471 -0.00473 -3.10405 D14 0.00134 0.00009 0.00000 0.00306 0.00305 0.00439 D15 -3.13298 0.00006 0.00000 0.00240 0.00240 -3.13058 D16 0.00817 -0.00001 0.00000 -0.00029 -0.00029 0.00788 D17 -3.13162 -0.00012 0.00000 -0.00420 -0.00419 -3.13581 D18 3.09637 0.00011 0.00000 0.00359 0.00357 3.09994 D19 -0.04342 -0.00001 0.00000 -0.00033 -0.00033 -0.04374 D20 1.77852 0.00006 0.00000 0.00271 0.00270 1.78122 D21 -0.33638 0.00003 0.00000 0.00014 0.00014 -0.33624 D22 -2.41344 -0.00002 0.00000 0.00033 0.00033 -2.41311 D23 -1.30465 -0.00001 0.00000 -0.00126 -0.00127 -1.30592 D24 2.86363 -0.00004 0.00000 -0.00383 -0.00383 2.85980 D25 0.78657 -0.00009 0.00000 -0.00364 -0.00364 0.78293 D26 0.01020 0.00003 0.00000 0.00306 0.00303 0.01323 D27 -3.08513 0.00022 0.00000 0.01273 0.01271 -3.07242 D28 -0.01407 0.00014 0.00000 0.00563 0.00561 -0.00846 D29 3.14031 0.00006 0.00000 0.00050 0.00047 3.14078 D30 1.14997 -0.00015 0.00000 -0.00446 -0.00447 1.14551 D31 -0.94699 -0.00053 0.00000 -0.01307 -0.01306 -0.96005 D32 -3.00573 0.00021 0.00000 -0.00014 -0.00015 -3.00588 D33 -3.04452 -0.00001 0.00000 -0.00101 -0.00102 -3.04554 D34 1.14170 -0.00039 0.00000 -0.00962 -0.00961 1.13209 D35 -0.91704 0.00035 0.00000 0.00331 0.00330 -0.91373 D36 -0.96003 0.00014 0.00000 -0.00008 -0.00009 -0.96012 D37 -3.05700 -0.00024 0.00000 -0.00869 -0.00868 -3.06567 D38 1.16745 0.00050 0.00000 0.00424 0.00423 1.17168 D39 -0.06868 0.00063 0.00000 0.06286 0.06286 -0.00582 D40 -3.14106 0.00060 0.00000 0.06059 0.06058 -3.08048 D41 1.96292 0.00087 0.00000 0.06702 0.06704 2.02996 D42 -1.10946 0.00084 0.00000 0.06476 0.06476 -1.04470 D43 -2.19360 -0.00074 0.00000 0.04732 0.04732 -2.14628 D44 1.01720 -0.00076 0.00000 0.04505 0.04504 1.06225 D45 0.10867 -0.00020 0.00000 0.00767 0.00765 0.11632 D46 -3.01261 -0.00047 0.00000 -0.00761 -0.00763 -3.02023 D47 -1.95082 0.00019 0.00000 0.01003 0.01006 -1.94076 D48 1.21108 -0.00008 0.00000 -0.00525 -0.00521 1.20587 D49 2.22706 0.00063 0.00000 0.02179 0.02177 2.24883 D50 -0.89422 0.00036 0.00000 0.00652 0.00650 -0.88772 D51 -3.10014 -0.00015 0.00000 -0.00843 -0.00843 -3.10857 D52 -0.04625 0.00035 0.00000 0.01265 0.01264 -0.03361 D53 -0.02612 -0.00002 0.00000 -0.00576 -0.00576 -0.03188 D54 3.02777 0.00048 0.00000 0.01532 0.01531 3.04308 D55 0.06673 -0.00006 0.00000 -0.00308 -0.00310 0.06363 D56 -3.12513 0.00015 0.00000 0.00344 0.00342 -3.12171 D57 -3.00631 -0.00009 0.00000 -0.00538 -0.00541 -3.01171 D58 0.08502 0.00012 0.00000 0.00114 0.00111 0.08613 D59 -3.13816 -0.00035 0.00000 -0.01502 -0.01494 3.13008 D60 -0.06996 0.00028 0.00000 0.00821 0.00823 -0.06174 D61 0.08781 -0.00079 0.00000 -0.03499 -0.03498 0.05283 D62 -3.12718 -0.00016 0.00000 -0.01177 -0.01181 -3.13899 D63 -3.11205 0.00057 0.00000 0.02041 0.02046 -3.09158 D64 0.11259 -0.00006 0.00000 -0.00240 -0.00237 0.11022 D65 0.10376 0.00001 0.00000 -0.00278 -0.00277 0.10099 D66 -2.95479 -0.00062 0.00000 -0.02559 -0.02560 -2.98038 D67 -0.04353 -0.00009 0.00000 -0.00288 -0.00288 -0.04641 D68 3.01105 0.00056 0.00000 0.02097 0.02101 3.03206 D69 3.03964 0.00034 0.00000 0.01067 0.01063 3.05026 D70 -0.05037 0.00009 0.00000 0.00382 0.00381 -0.04657 D71 0.08143 0.00009 0.00000 0.00329 0.00328 0.08471 D72 -3.11257 -0.00009 0.00000 -0.00754 -0.00753 -3.12010 D73 -3.08006 0.00035 0.00000 0.01824 0.01823 -3.06183 D74 0.00913 0.00017 0.00000 0.00741 0.00742 0.01655 D75 0.01157 -0.00020 0.00000 -0.01190 -0.01191 -0.00034 D76 3.13950 -0.00010 0.00000 -0.00635 -0.00637 3.13313 D77 -3.11809 -0.00014 0.00000 -0.00697 -0.00697 -3.12506 D78 0.00984 -0.00005 0.00000 -0.00142 -0.00144 0.00840 D79 -3.04800 -0.00000 0.00000 -0.00043 -0.00043 -3.04843 D80 0.09275 0.00000 0.00000 -0.00022 -0.00022 0.09253 D81 0.10789 -0.00009 0.00000 -0.00619 -0.00619 0.10170 D82 -3.03455 -0.00008 0.00000 -0.00598 -0.00598 -3.04053 D83 -3.13788 -0.00002 0.00000 -0.00072 -0.00072 -3.13860 D84 0.01307 -0.00006 0.00000 -0.00245 -0.00245 0.01062 D85 0.00456 -0.00002 0.00000 -0.00093 -0.00093 0.00363 D86 -3.12768 -0.00006 0.00000 -0.00266 -0.00266 -3.13034 D87 3.13804 0.00003 0.00000 0.00119 0.00119 3.13924 D88 -0.00299 0.00003 0.00000 0.00140 0.00140 -0.00159 D89 -0.00437 0.00003 0.00000 0.00139 0.00139 -0.00298 D90 3.13778 0.00004 0.00000 0.00160 0.00160 3.13938 D91 -0.00149 -0.00000 0.00000 -0.00012 -0.00012 -0.00161 D92 -3.13986 -0.00002 0.00000 -0.00064 -0.00064 -3.14050 D93 3.13092 0.00004 0.00000 0.00160 0.00160 3.13251 D94 -0.00745 0.00003 0.00000 0.00108 0.00108 -0.00637 D95 -0.00183 0.00002 0.00000 0.00073 0.00073 -0.00109 D96 3.14152 0.00000 0.00000 -0.00001 -0.00001 3.14151 D97 3.13657 0.00003 0.00000 0.00124 0.00124 3.13780 D98 -0.00327 0.00001 0.00000 0.00049 0.00049 -0.00278 D99 0.00201 -0.00001 0.00000 -0.00028 -0.00027 0.00174 D100 -3.14033 -0.00001 0.00000 -0.00061 -0.00061 -3.14094 D101 -3.14134 0.00001 0.00000 0.00047 0.00047 -3.14087 D102 -0.00050 0.00000 0.00000 0.00014 0.00014 -0.00036 D103 0.00112 -0.00002 0.00000 -0.00080 -0.00080 0.00032 D104 -3.14105 -0.00002 0.00000 -0.00101 -0.00101 3.14113 D105 -3.13972 -0.00001 0.00000 -0.00047 -0.00047 -3.14019 D106 0.00130 -0.00002 0.00000 -0.00067 -0.00067 0.00063 Item Value Threshold Converged? Maximum Force 0.009465 0.000002 NO RMS Force 0.001476 0.000001 NO Maximum Displacement 0.182116 0.000006 NO RMS Displacement 0.036455 0.000004 NO Predicted change in Energy=-9.465196D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.195699 5.339227 7.729180 2 9 0 -0.368217 7.431616 1.495337 3 9 0 3.049372 10.149395 4.741590 4 8 0 2.719124 5.918293 5.035560 5 1 0 1.770194 5.735281 4.999388 6 7 0 5.132053 6.109211 1.612676 7 7 0 4.910041 8.156468 2.537458 8 7 0 4.742908 7.194149 3.471918 9 7 0 1.871926 7.713882 8.746230 10 7 0 -0.112719 9.166489 15.935181 11 6 0 5.143604 7.457334 1.443068 12 6 0 4.873116 5.982087 2.900537 13 6 0 4.416223 7.530321 4.833077 14 6 0 2.917907 7.310219 5.142772 15 6 0 2.027325 8.104825 4.122399 16 6 0 1.181836 7.408883 3.254702 17 6 0 0.428846 8.117492 2.330415 18 6 0 0.440115 9.517178 2.294223 19 6 0 1.316981 10.174071 3.126826 20 6 0 2.113300 9.493661 4.001433 21 6 0 2.559746 7.828604 6.475061 22 6 0 2.197338 7.106784 7.599695 23 6 0 1.767263 5.492928 9.356346 24 6 0 1.636295 6.833895 9.731007 25 6 0 1.264235 7.312936 11.071097 26 6 0 1.118569 6.430993 12.150152 27 6 0 0.764158 6.902036 13.403287 28 6 0 0.550964 8.273964 13.594863 29 6 0 0.697121 9.165387 12.523125 30 6 0 1.050931 8.683717 11.274602 31 6 0 0.185030 8.763656 14.886562 32 1 0 5.334449 7.936233 0.491815 33 1 0 4.773479 5.061769 3.457765 34 1 0 1.139340 6.326178 3.238503 35 1 0 -0.278253 10.031502 1.656892 36 1 0 2.572092 8.905657 6.607890 37 1 0 1.615537 4.611540 9.964535 38 1 0 1.287644 5.366988 12.023588 39 1 0 0.653894 6.214774 14.234887 40 1 0 0.532055 10.226722 12.674577 41 1 0 1.166207 9.364459 10.438821 42 1 0 4.682090 8.574098 4.988400 43 1 0 4.995188 6.901096 5.513554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057801 0.000000 3 F 5.726444 5.440992 0.000000 4 O 2.804438 4.935079 4.254140 0.000000 5 H 2.790999 4.441703 4.602951 0.967093 0.000000 6 N 6.828372 5.658224 5.518220 4.192233 4.786621 7 N 6.500651 5.428761 3.506001 4.006253 4.667107 8 N 5.296535 5.485149 3.635053 2.858057 3.646709 9 N 2.603499 7.594299 4.832727 4.208439 4.238400 10 N 9.344260 14.545933 11.673106 11.720573 11.615081 11 C 7.258906 5.512129 4.744813 4.599212 5.195457 12 C 5.558563 5.616698 4.907338 3.033493 3.754226 13 C 4.256645 5.834477 2.955706 2.349421 3.201764 14 C 3.331050 4.910920 2.870392 1.410131 1.954030 15 C 4.548159 3.618465 2.368173 2.468476 2.539678 16 C 5.033125 2.344898 3.634409 2.785062 2.488180 17 C 6.323542 1.342792 4.099945 4.171290 3.820675 18 C 7.076447 2.375119 3.632840 5.065648 4.836297 19 C 6.732720 3.608699 2.368386 4.870413 4.838878 20 C 5.582312 4.085398 1.361635 3.770902 3.903723 21 C 2.811110 5.790355 2.937810 2.397259 2.680112 22 C 1.772294 6.629538 4.260540 2.873945 2.970702 23 C 1.689631 8.373425 6.680004 4.444791 4.363694 24 C 2.560133 8.497153 6.154966 4.904902 4.859331 25 C 3.991437 9.714637 7.162044 6.363131 6.293699 26 C 4.679440 10.804483 8.511245 7.310407 7.214018 27 C 6.056994 11.973388 9.528512 8.649190 8.543942 28 C 6.761959 12.163593 9.388276 9.138477 9.045089 29 C 6.314044 11.213965 8.188629 8.408076 8.338089 30 C 5.006609 9.960711 6.987290 7.025388 6.970576 31 C 8.185208 13.468680 10.632271 10.562195 10.461358 32 H 8.305157 5.812237 5.308507 5.617618 6.153561 33 H 4.996690 5.992023 5.523105 2.728268 3.442374 34 H 4.717642 2.556042 4.530395 2.427242 1.961594 35 H 8.062913 2.606454 4.538980 6.108859 5.816006 36 H 3.757444 6.079179 2.292979 3.379080 3.644393 37 H 2.421349 9.144147 7.746152 5.217308 5.093074 38 H 4.389451 10.855812 8.888341 7.154412 7.050382 39 H 6.742994 12.838284 10.551883 9.432957 9.315067 40 H 7.149285 11.558482 8.323169 9.038827 8.978561 41 H 4.960293 9.277728 6.051518 6.594152 6.566823 42 H 4.915120 6.245987 2.282157 3.302842 4.066711 43 H 3.896866 6.722621 3.864398 2.524846 3.467575 6 7 8 9 10 6 N 0.000000 7 N 2.257381 0.000000 8 N 2.187534 1.351742 0.000000 9 N 8.005685 6.926390 6.027523 0.000000 10 N 15.555987 14.343892 13.520361 7.598019 0.000000 11 C 1.358799 1.319481 2.084720 8.006614 15.510367 12 C 1.319771 2.204795 1.346300 6.795468 14.314360 13 C 3.592067 2.430182 1.439614 4.671179 12.101449 14 C 4.336639 3.387092 2.477065 3.773848 11.362505 15 C 4.463242 3.290100 2.937150 4.642930 12.051918 16 C 4.470975 3.869475 3.574147 5.543116 12.866996 17 C 5.164155 4.486145 4.557052 6.588480 13.655890 18 C 5.838923 4.678775 5.029657 6.850574 13.656659 19 C 5.776722 4.162711 4.553680 6.159399 12.927227 20 C 5.125771 3.428275 3.533126 5.073360 12.143992 21 C 5.763320 4.597401 3.766642 2.375809 9.920982 22 C 6.741817 5.838393 4.850371 1.337537 8.891517 23 C 8.465580 7.966727 6.809928 2.305608 7.765980 24 C 8.868641 8.013349 6.996930 1.341523 6.855058 25 C 10.289349 9.318071 8.358397 2.436196 5.384326 26 C 11.280514 10.476469 9.435570 3.714839 4.829643 27 C 12.598635 11.697358 10.702704 4.855350 3.508155 28 C 13.009433 11.886192 11.009651 5.056469 2.591170 29 C 12.167445 10.884859 10.108339 4.213308 3.506846 30 C 10.799836 9.566002 8.759645 2.829713 4.827851 31 C 14.412327 13.236116 12.390791 6.453783 1.162123 32 H 2.152976 2.100781 3.127558 8.953987 16.422019 33 H 2.151758 3.231528 2.132646 6.589429 14.014620 34 H 4.316496 4.249660 3.713967 5.726907 13.070603 35 H 6.682644 5.586551 6.046234 7.762303 14.305424 36 H 6.271018 4.753494 4.180433 2.546186 9.709511 37 H 9.184904 8.864634 7.655351 3.342832 7.706040 38 H 11.122835 10.530414 9.402576 4.073128 5.630079 39 H 13.393478 12.598206 11.555116 5.818614 3.491607 40 H 12.668051 11.234495 10.564881 4.851961 3.488749 41 H 10.209085 8.826498 8.126547 2.467247 5.646664 42 H 4.204004 2.496696 2.051262 4.770564 11.965498 43 H 3.982795 3.231153 2.077932 4.567886 11.825102 11 12 13 14 15 11 C 0.000000 12 C 2.091347 0.000000 13 C 3.467935 2.518033 0.000000 14 C 4.320090 3.257974 1.545737 0.000000 15 C 4.160440 3.754663 2.557724 1.570254 0.000000 16 C 4.356601 3.973252 3.601010 2.566805 1.397170 17 C 4.842740 4.963520 4.744182 3.841415 2.401354 18 C 5.204827 5.702278 5.118868 4.373140 2.802892 19 C 4.985855 5.501821 4.416561 3.850799 2.403649 20 C 4.458094 4.599968 3.138438 2.591808 1.396742 21 C 5.668784 4.640961 2.496315 1.473769 2.427918 22 C 6.834283 5.523297 3.571695 2.568477 3.621681 23 C 8.824882 7.180743 5.623871 4.730828 5.855241 24 C 9.021077 7.606439 5.674745 4.787621 5.764083 25 C 10.381199 9.030683 6.992509 6.154647 7.035183 26 C 11.484595 9.992673 8.100779 7.287937 8.250598 27 C 12.748912 11.315370 9.337067 8.546424 9.443367 28 C 13.016350 11.760200 9.605318 8.830010 9.588317 29 C 12.060527 10.962049 8.697241 7.927367 8.571256 30 C 10.719750 9.593376 7.358584 6.555260 7.241717 31 C 14.388241 13.167387 10.977097 10.223627 10.940535 32 H 1.081965 3.135834 4.455834 5.278538 4.913923 33 H 3.151940 1.080470 2.848309 3.367183 4.152505 34 H 4.531801 3.764797 3.838044 2.785297 2.175632 35 H 6.005713 6.669409 6.195334 5.456389 3.886707 36 H 5.948588 5.252279 2.905568 2.193531 2.667539 37 H 9.652005 7.898752 6.534140 5.677009 6.819323 38 H 11.453619 9.821610 8.134584 7.333453 8.394741 39 H 13.613672 12.096423 10.211748 9.433573 10.378873 40 H 12.453220 11.506241 9.156771 8.421779 8.937450 41 H 10.019001 9.055790 6.734317 5.944450 6.498106 42 H 3.745602 3.333794 1.088247 2.175675 2.831599 43 H 4.110995 2.772604 1.092782 2.149408 3.491774 16 17 18 19 20 16 C 0.000000 17 C 1.386876 0.000000 18 C 2.432607 1.400199 0.000000 19 C 2.771440 2.377514 1.376092 0.000000 20 C 2.402401 2.742905 2.390536 1.364558 0.000000 21 C 3.527819 4.669291 4.982321 4.272746 3.015056 22 C 4.472301 5.649284 6.086531 5.494527 4.318765 23 C 6.422124 7.618622 8.235866 7.805304 6.693333 24 C 6.517643 7.607517 7.996037 7.407695 6.334818 25 C 7.817418 8.817296 9.086880 8.443951 7.446921 26 C 8.949262 9.987353 10.350081 9.770895 8.761909 27 C 10.169815 11.144428 11.417324 10.798957 9.845384 28 C 10.395446 11.266197 11.369360 10.666630 9.796043 29 C 9.445841 10.249946 10.238176 9.470591 8.644800 30 C 8.121646 8.983656 9.039633 8.287230 7.394838 31 C 11.752838 12.575127 12.617443 11.897982 11.078681 32 H 5.015560 5.241970 5.450006 5.300118 5.011866 33 H 4.295356 5.429935 6.323175 6.180011 5.197480 34 H 1.083660 2.130312 3.400450 3.853610 3.400530 35 H 3.400439 2.148734 1.089391 2.173891 3.392000 36 H 3.926450 4.848866 4.850464 3.911775 2.711062 37 H 7.282519 8.484087 9.180446 8.819589 7.722789 38 H 9.004105 10.112389 10.611453 10.112432 9.059035 39 H 11.057535 12.057671 12.390764 11.811212 10.844563 40 H 9.853754 10.557518 10.404982 9.580105 8.846533 41 H 7.445541 8.236800 8.178325 7.358224 6.507968 42 H 4.076176 5.036215 5.112958 4.165253 2.901445 43 H 4.461156 5.697672 6.160897 5.471566 4.160911 21 22 23 24 25 21 C 0.000000 22 C 1.384617 0.000000 23 C 3.792785 2.423906 0.000000 24 C 3.527520 2.220750 1.398468 0.000000 25 C 4.802896 3.600530 2.550654 1.470969 0.000000 26 C 6.019715 4.725155 3.017634 2.506518 1.401214 27 C 7.216855 5.981439 4.401083 3.775038 2.420336 28 C 7.411150 6.325733 5.213307 4.263933 2.793157 29 C 6.468032 5.543344 4.965948 3.756837 2.421069 30 C 5.103268 4.160037 3.791302 2.479351 1.402125 31 C 8.790163 7.739060 6.616979 5.692969 4.222208 32 H 6.596195 7.813540 9.862782 10.012700 11.352372 33 H 4.654037 5.289062 6.634493 7.234357 8.680171 34 H 3.840591 4.555075 6.206175 6.531260 7.895494 35 H 6.010137 7.071027 9.168663 8.892779 9.919533 36 H 1.085284 2.088076 4.455164 3.862872 4.916042 37 H 4.839159 3.486719 1.081554 2.234687 2.940312 38 H 6.201932 4.839966 2.712946 2.743957 2.166680 39 H 8.151786 6.870493 5.055770 4.651167 3.404121 40 H 6.949569 6.185597 5.911446 4.625497 3.405493 41 H 4.473500 3.771070 4.064698 2.669408 2.148984 42 H 2.696343 3.891769 6.088414 5.898941 7.090238 43 H 2.777795 3.496034 5.212436 5.391993 6.706408 26 27 28 29 30 26 C 0.000000 27 C 1.384860 0.000000 28 C 2.409545 1.401549 0.000000 29 C 2.791708 2.429391 1.401649 0.000000 30 C 2.417835 2.790686 2.408626 1.384195 0.000000 31 C 3.714936 2.449719 1.429053 2.451420 3.715162 32 H 12.488242 13.735474 13.952980 12.952530 11.626511 33 H 9.528417 10.880012 11.441529 10.753470 9.385032 34 H 8.912290 10.187994 10.554348 9.719099 8.375243 35 H 11.181380 12.200737 12.095110 10.944246 9.802224 36 H 6.241263 7.311673 7.300808 6.210715 4.913389 37 H 2.886920 4.218558 5.265544 5.303526 4.314822 38 H 1.084764 2.129314 3.385574 3.876350 3.408476 39 H 2.146810 1.084456 2.158817 3.411468 3.875127 40 H 3.876413 3.411515 2.158831 1.084720 2.147097 41 H 3.396490 3.874692 3.395336 2.145692 1.084079 42 H 8.281441 9.431666 9.551309 8.544102 7.260418 43 H 7.700234 8.952626 9.324348 8.528451 7.205871 31 32 33 34 35 31 C 0.000000 32 H 15.310450 0.000000 33 H 12.859830 4.168224 0.000000 34 H 11.938564 5.266451 3.854059 0.000000 35 H 13.298355 6.103276 7.311729 4.270889 0.000000 36 H 8.617114 6.780617 5.435519 4.478757 5.822746 37 H 6.596421 10.705901 7.246610 6.957461 10.098483 38 H 4.577088 12.488372 9.252974 8.838539 11.475109 39 H 2.672324 14.619953 11.595118 11.007658 13.177339 40 H 2.674672 13.293946 11.384904 10.228516 11.049166 41 H 4.594135 10.879200 8.958834 7.815143 8.924891 42 H 10.873504 4.588215 3.832447 4.546027 6.150445 43 H 10.698600 5.138527 2.767408 4.513751 7.244477 36 37 38 39 40 36 H 0.000000 37 H 5.533671 0.000000 38 H 6.595588 2.217637 0.000000 39 H 8.312125 4.661654 2.451575 0.000000 40 H 6.535415 6.328391 4.961020 4.306407 0.000000 41 H 4.106464 4.797613 4.301862 4.959143 2.478760 42 H 2.680442 7.061695 8.444033 10.358103 8.889953 43 H 3.329749 6.039482 7.647216 9.766244 9.069707 41 42 43 41 H 0.000000 42 H 6.534003 0.000000 43 H 6.707273 1.781222 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3166538 0.0584066 0.0553352 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.1515210453 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= -0.042206 0.017376 -0.009871 Rot= 0.999999 -0.000239 -0.000092 0.001444 Ang= -0.17 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2484 1706. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 621. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2832 1265. Error on total polarization charges = 0.01018 SCF Done: E(RPBE1PBE) = -1753.10261506 A.U. after 13 cycles NFock= 13 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 -0.000302808 0.001728085 0.002487405 2 9 -0.001500162 -0.001066706 -0.001152950 3 9 0.001834019 0.001844382 0.002902517 4 8 0.000009651 0.002274925 0.001218973 5 1 0.000646948 -0.000010327 0.000206402 6 7 0.000503688 -0.001102816 -0.001143439 7 7 0.000194109 0.001567621 0.001112956 8 7 0.000230682 0.000346110 -0.002859633 9 7 -0.000714186 -0.001297609 0.002741861 10 7 -0.000007586 -0.000148129 0.000083290 11 6 -0.000710725 -0.001638201 0.002302845 12 6 0.000007819 0.000737869 0.000172131 13 6 0.000954170 0.000235681 0.001359803 14 6 -0.001558872 -0.002353603 -0.003023075 15 6 0.002834987 0.000232019 0.002858668 16 6 -0.000347355 -0.000322261 -0.000560332 17 6 0.001177890 0.003073674 0.000770493 18 6 -0.000469958 -0.006229907 0.000029312 19 6 0.001749516 0.009138397 0.000864731 20 6 -0.005314385 -0.007031343 -0.003523074 21 6 -0.000136973 0.000035831 0.000837954 22 6 0.000491986 -0.001177723 -0.003109175 23 6 0.000333780 -0.002629562 -0.003457859 24 6 0.000290859 0.004381228 0.000205164 25 6 -0.000139233 -0.000092864 0.000379256 26 6 0.000170410 -0.000251688 -0.000668457 27 6 -0.000199777 0.000551636 0.000632126 28 6 0.000175140 -0.000793518 -0.000388011 29 6 -0.000174909 0.000344695 0.000480422 30 6 0.000269182 -0.000670167 -0.000563435 31 6 -0.000047243 0.000462237 0.000080316 32 1 -0.000106600 -0.000057195 0.000219851 33 1 0.000013185 0.000005070 -0.000217119 34 1 -0.000534728 0.000193012 -0.000245005 35 1 -0.000072276 -0.000046636 -0.000306300 36 1 0.000324226 0.000396459 -0.000400908 37 1 0.000049439 -0.000029107 0.000115086 38 1 -0.000063643 0.000096475 0.000074720 39 1 0.000007700 0.000038352 -0.000052733 40 1 0.000022149 -0.000111796 -0.000024256 41 1 -0.000033983 0.000092697 0.000022974 42 1 0.000021044 -0.000532582 -0.000180677 43 1 0.000122826 -0.000182713 -0.000282820 ------------------------------------------------------------------- Cartesian Forces: Max 0.009138397 RMS 0.001739021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005312853 RMS 0.000866409 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.06D-03 DEPred=-9.47D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 5.0454D-01 5.4908D-01 Trust test= 1.12D+00 RLast= 1.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00342 0.01120 0.01147 0.01196 Eigenvalues --- 0.01339 0.01540 0.01553 0.01601 0.01692 Eigenvalues --- 0.01700 0.01719 0.01795 0.01833 0.01946 Eigenvalues --- 0.02009 0.02058 0.02078 0.02080 0.02139 Eigenvalues --- 0.02147 0.02163 0.02181 0.02181 0.02187 Eigenvalues --- 0.02212 0.02215 0.02225 0.02249 0.02257 Eigenvalues --- 0.02260 0.02320 0.02414 0.02465 0.02478 Eigenvalues --- 0.02529 0.02572 0.04332 0.05499 0.05623 Eigenvalues --- 0.06555 0.07664 0.09379 0.12300 0.12842 Eigenvalues --- 0.15979 0.15981 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16094 Eigenvalues --- 0.16499 0.17176 0.18236 0.22002 0.22020 Eigenvalues --- 0.22106 0.22971 0.23469 0.23543 0.23671 Eigenvalues --- 0.23836 0.24072 0.24524 0.24953 0.24969 Eigenvalues --- 0.24970 0.24978 0.24987 0.24999 0.24999 Eigenvalues --- 0.25000 0.25987 0.27658 0.27806 0.28869 Eigenvalues --- 0.34277 0.34377 0.34947 0.34964 0.35283 Eigenvalues --- 0.35304 0.35364 0.35379 0.35415 0.35444 Eigenvalues --- 0.35525 0.35606 0.35791 0.35803 0.35879 Eigenvalues --- 0.39872 0.41022 0.41696 0.42454 0.42533 Eigenvalues --- 0.42947 0.44079 0.44373 0.45497 0.45574 Eigenvalues --- 0.46558 0.46699 0.46785 0.47030 0.47547 Eigenvalues --- 0.48330 0.48798 0.51702 0.52018 0.52676 Eigenvalues --- 0.53565 0.54067 0.54186 0.55868 0.57317 Eigenvalues --- 0.59606 0.63207 1.26758 RFO step: Lambda=-2.51241961D-03 EMin= 2.29739868D-03 Quartic linear search produced a step of 0.17693. Iteration 1 RMS(Cart)= 0.10516075 RMS(Int)= 0.00611474 Iteration 2 RMS(Cart)= 0.01105263 RMS(Int)= 0.00011974 Iteration 3 RMS(Cart)= 0.00010845 RMS(Int)= 0.00010645 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34915 -0.00132 -0.00119 -0.01442 -0.01562 3.33353 R2 3.19294 -0.00237 -0.00304 -0.03025 -0.03329 3.15965 R3 2.53751 0.00215 0.00146 0.01523 0.01669 2.55420 R4 2.57312 0.00373 0.00177 0.02146 0.02323 2.59635 R5 1.82754 -0.00064 -0.00084 -0.00755 -0.00839 1.81915 R6 2.66476 -0.00244 -0.00048 -0.01037 -0.01085 2.65391 R7 2.56776 -0.00015 0.00012 0.00058 0.00070 2.56846 R8 2.49401 -0.00067 0.00132 0.00831 0.00963 2.50364 R9 2.55442 -0.00148 0.00039 -0.00061 -0.00022 2.55420 R10 2.49346 0.00022 0.00015 0.00153 0.00168 2.49514 R11 2.54414 0.00003 -0.00104 -0.00745 -0.00848 2.53565 R12 2.72048 0.00045 0.00071 0.00654 0.00725 2.72773 R13 2.52758 0.00196 0.00047 0.00769 0.00817 2.53575 R14 2.53511 -0.00167 -0.00110 -0.01156 -0.01264 2.52247 R15 2.19609 0.00003 0.00017 0.00125 0.00142 2.19752 R16 2.04462 -0.00024 0.00008 -0.00028 -0.00020 2.04441 R17 2.04179 -0.00012 -0.00016 -0.00157 -0.00173 2.04007 R18 2.92102 0.00102 0.00011 0.00530 0.00541 2.92643 R19 2.05649 -0.00053 -0.00023 -0.00354 -0.00377 2.05272 R20 2.06506 -0.00000 -0.00057 -0.00413 -0.00470 2.06036 R21 2.96735 -0.00081 0.00018 -0.00260 -0.00242 2.96493 R22 2.78502 -0.00023 -0.00004 -0.00107 -0.00111 2.78391 R23 2.64027 0.00062 -0.00035 -0.00107 -0.00154 2.63872 R24 2.63946 -0.00069 0.00040 0.00117 0.00169 2.64115 R25 2.62082 -0.00021 -0.00019 -0.00223 -0.00266 2.61816 R26 2.04782 -0.00017 -0.00009 -0.00123 -0.00132 2.04650 R27 2.64599 -0.00177 0.00026 -0.00306 -0.00290 2.64309 R28 2.60044 0.00346 0.00221 0.02465 0.02699 2.62743 R29 2.05865 0.00020 0.00019 0.00206 0.00225 2.06090 R30 2.57864 0.00200 0.00088 0.01140 0.01251 2.59115 R31 2.61655 -0.00107 -0.00093 -0.00953 -0.01047 2.60608 R32 2.05089 0.00035 0.00013 0.00215 0.00227 2.05316 R33 2.64272 0.00245 0.00174 0.01907 0.02082 2.66354 R34 2.04384 0.00008 -0.00004 -0.00001 -0.00005 2.04379 R35 2.77973 -0.00010 -0.00005 -0.00074 -0.00079 2.77894 R36 2.64791 -0.00009 0.00023 0.00140 0.00162 2.64953 R37 2.64963 -0.00044 0.00038 0.00154 0.00192 2.65155 R38 2.61701 0.00053 -0.00015 0.00028 0.00013 2.61713 R39 2.04991 -0.00011 -0.00036 -0.00297 -0.00333 2.04658 R40 2.64854 -0.00044 0.00027 0.00076 0.00103 2.64958 R41 2.04932 -0.00007 -0.00024 -0.00194 -0.00217 2.04715 R42 2.64873 -0.00007 0.00026 0.00171 0.00198 2.65071 R43 2.70052 0.00027 -0.00031 -0.00139 -0.00170 2.69882 R44 2.61575 0.00038 -0.00033 -0.00143 -0.00176 2.61399 R45 2.04982 -0.00012 -0.00019 -0.00176 -0.00194 2.04788 R46 2.04861 0.00004 -0.00020 -0.00135 -0.00155 2.04706 A1 1.55066 0.00072 -0.00034 0.00059 0.00022 1.55088 A2 1.90494 0.00022 0.00304 0.02338 0.02641 1.93135 A3 1.79162 -0.00165 0.00117 0.00003 0.00120 1.79282 A4 1.79061 -0.00180 0.00147 0.00110 0.00258 1.79319 A5 1.91301 0.00106 -0.00029 0.00291 0.00261 1.91563 A6 2.11232 -0.00021 0.00122 0.00801 0.00921 2.12153 A7 2.25681 -0.00085 -0.00091 -0.01048 -0.01141 2.24540 A8 1.95438 0.00026 -0.00115 -0.00641 -0.00752 1.94686 A9 2.00497 0.00199 -0.00186 -0.00247 -0.00434 2.00063 A10 2.15362 -0.00094 0.00097 0.00189 0.00285 2.15647 A11 2.12458 -0.00105 0.00090 0.00055 0.00145 2.12603 A12 1.92453 0.00040 -0.00049 -0.00154 -0.00203 1.92250 A13 2.21855 -0.00038 0.00087 0.00385 0.00472 2.22327 A14 2.14010 -0.00001 -0.00039 -0.00232 -0.00272 2.13738 A15 1.95643 0.00001 -0.00143 -0.01051 -0.01195 1.94449 A16 1.87914 -0.00003 0.00091 0.00714 0.00809 1.88723 A17 1.91143 -0.00029 -0.00018 -0.00647 -0.00666 1.90476 A18 1.92281 0.00018 0.00058 0.00773 0.00833 1.93114 A19 1.88263 0.00010 0.00049 0.00369 0.00411 1.88673 A20 1.91130 0.00003 -0.00039 -0.00166 -0.00206 1.90924 A21 1.83585 -0.00085 0.00008 -0.00282 -0.00285 1.83301 A22 1.94996 0.00074 0.00138 0.02038 0.02172 1.97169 A23 1.96240 0.00028 0.00178 0.00975 0.01150 1.97390 A24 1.92571 0.00134 -0.00033 0.01041 0.00976 1.93547 A25 1.94615 -0.00006 -0.00256 -0.02273 -0.02529 1.92086 A26 1.84586 -0.00134 -0.00037 -0.01440 -0.01485 1.83100 A27 2.08830 0.00131 -0.00048 0.00367 0.00302 2.09132 A28 2.12297 -0.00026 0.00127 0.00850 0.00960 2.13257 A29 2.07003 -0.00103 -0.00077 -0.01026 -0.01119 2.05884 A30 2.08053 -0.00040 -0.00114 -0.01167 -0.01325 2.06728 A31 2.13020 0.00076 0.00010 0.00654 0.00669 2.13689 A32 2.07058 -0.00037 0.00128 0.00637 0.00773 2.07831 A33 2.06663 -0.00035 -0.00089 -0.00799 -0.00881 2.05782 A34 2.09359 -0.00042 0.00038 0.00080 0.00124 2.09482 A35 2.12188 0.00077 0.00073 0.00800 0.00834 2.13021 A36 2.05632 0.00225 0.00292 0.03359 0.03651 2.09284 A37 2.07346 -0.00129 -0.00153 -0.01900 -0.02066 2.05280 A38 2.15172 -0.00096 -0.00112 -0.01363 -0.01488 2.13683 A39 2.11957 -0.00531 -0.00638 -0.07088 -0.07664 2.04292 A40 2.06473 -0.00199 -0.00198 -0.02405 -0.02654 2.03819 A41 2.10535 -0.00174 -0.00267 -0.02774 -0.03092 2.07443 A42 2.11227 0.00376 0.00470 0.05354 0.05830 2.17057 A43 2.23255 -0.00066 0.00022 -0.00218 -0.00200 2.23055 A44 2.04536 -0.00020 -0.00025 -0.00409 -0.00438 2.04098 A45 2.00526 0.00086 0.00006 0.00633 0.00635 2.01162 A46 1.97124 -0.00047 0.00112 0.00593 0.00702 1.97826 A47 2.18892 -0.00039 0.00004 -0.00179 -0.00179 2.18713 A48 2.12152 0.00086 -0.00124 -0.00475 -0.00602 2.11550 A49 1.94870 0.00016 0.00073 0.00577 0.00648 1.95518 A50 2.09784 -0.00002 -0.00088 -0.00602 -0.00691 2.09093 A51 2.23652 -0.00014 0.00015 0.00039 0.00053 2.23705 A52 1.99970 -0.00067 -0.00035 -0.00581 -0.00614 1.99356 A53 2.09389 0.00083 0.00083 0.01002 0.01084 2.10473 A54 2.18956 -0.00016 -0.00047 -0.00423 -0.00470 2.18486 A55 2.12103 0.00012 -0.00100 -0.00657 -0.00756 2.11347 A56 2.08184 -0.00022 0.00024 0.00063 0.00087 2.08271 A57 2.08032 0.00009 0.00076 0.00593 0.00669 2.08701 A58 2.10523 -0.00007 -0.00049 -0.00388 -0.00438 2.10085 A59 2.10751 0.00011 0.00074 0.00599 0.00673 2.11424 A60 2.07042 -0.00004 -0.00024 -0.00209 -0.00233 2.06809 A61 2.08928 -0.00005 -0.00049 -0.00374 -0.00423 2.08505 A62 2.09944 0.00002 -0.00052 -0.00361 -0.00413 2.09531 A63 2.09447 0.00003 0.00101 0.00735 0.00836 2.10283 A64 2.09689 0.00009 0.00116 0.00880 0.00996 2.10686 A65 2.09201 0.00009 -0.00043 -0.00268 -0.00311 2.08889 A66 2.09429 -0.00018 -0.00073 -0.00612 -0.00685 2.08744 A67 2.08866 -0.00004 -0.00084 -0.00632 -0.00716 2.08150 A68 2.09398 0.00003 0.00103 0.00757 0.00860 2.10258 A69 2.10054 0.00001 -0.00019 -0.00125 -0.00144 2.09910 A70 2.10598 -0.00002 -0.00009 -0.00079 -0.00088 2.10510 A71 2.07811 0.00010 0.00094 0.00750 0.00843 2.08655 A72 2.09909 -0.00009 -0.00085 -0.00671 -0.00756 2.09154 A73 3.14586 -0.00037 0.00105 -0.01732 -0.01627 3.12958 A74 3.14157 -0.00002 0.00005 -0.00067 -0.00062 3.14095 D1 -0.01133 0.00021 -0.00145 0.00535 0.00392 -0.00742 D2 3.07177 0.00021 -0.00328 -0.00664 -0.00997 3.06180 D3 0.00633 -0.00023 0.00192 -0.00423 -0.00232 0.00402 D4 3.13258 -0.00001 0.00114 0.00521 0.00631 3.13889 D5 -2.89740 -0.00076 0.00105 -0.01165 -0.01061 -2.90801 D6 -0.80788 0.00073 0.00144 0.01015 0.01146 -0.79642 D7 1.26454 -0.00029 0.00310 0.01243 0.01567 1.28021 D8 0.00012 0.00015 -0.00057 0.00339 0.00283 0.00295 D9 3.13497 0.00004 -0.00046 -0.00144 -0.00190 3.13307 D10 -0.00478 -0.00006 0.00035 -0.00016 0.00018 -0.00460 D11 3.13903 -0.00004 0.00107 0.00516 0.00623 -3.13793 D12 -0.00717 0.00012 -0.00029 0.00463 0.00436 -0.00281 D13 -3.10405 0.00006 -0.00084 -0.00456 -0.00548 -3.10953 D14 0.00439 -0.00017 0.00054 -0.00505 -0.00452 -0.00013 D15 -3.13058 -0.00006 0.00043 -0.00031 0.00011 -3.13047 D16 0.00788 -0.00003 -0.00005 -0.00292 -0.00297 0.00490 D17 -3.13581 -0.00004 -0.00074 -0.00794 -0.00866 3.13872 D18 3.09994 0.00007 0.00063 0.00792 0.00850 3.10844 D19 -0.04374 0.00005 -0.00006 0.00290 0.00281 -0.04093 D20 1.78122 0.00018 0.00048 0.01143 0.01187 1.79309 D21 -0.33624 -0.00003 0.00002 0.00355 0.00357 -0.33267 D22 -2.41311 0.00011 0.00006 0.00501 0.00511 -2.40800 D23 -1.30592 0.00005 -0.00023 -0.00028 -0.00054 -1.30647 D24 2.85980 -0.00017 -0.00068 -0.00817 -0.00885 2.85096 D25 0.78293 -0.00002 -0.00064 -0.00670 -0.00731 0.77562 D26 0.01323 -0.00011 0.00054 -0.00500 -0.00448 0.00876 D27 -3.07242 -0.00007 0.00225 0.00638 0.00863 -3.06379 D28 -0.00846 -0.00007 0.00099 0.00178 0.00276 -0.00570 D29 3.14078 0.00003 0.00008 0.00314 0.00320 -3.13920 D30 1.14551 0.00029 -0.00079 -0.00406 -0.00491 1.14059 D31 -0.96005 -0.00080 -0.00231 -0.03227 -0.03459 -0.99464 D32 -3.00588 0.00005 -0.00003 -0.00693 -0.00688 -3.01276 D33 -3.04554 0.00038 -0.00018 0.00330 0.00305 -3.04249 D34 1.13209 -0.00071 -0.00170 -0.02491 -0.02664 1.10546 D35 -0.91373 0.00014 0.00058 0.00044 0.00108 -0.91265 D36 -0.96012 0.00058 -0.00002 0.00799 0.00793 -0.95219 D37 -3.06567 -0.00051 -0.00154 -0.02022 -0.02175 -3.08743 D38 1.17168 0.00034 0.00075 0.00513 0.00596 1.17765 D39 -0.00582 -0.00073 0.01112 -0.16422 -0.15315 -0.15897 D40 -3.08048 -0.00112 0.01072 -0.19775 -0.18723 3.01548 D41 2.02996 -0.00048 0.01186 -0.14862 -0.13658 1.89338 D42 -1.04470 -0.00087 0.01146 -0.18215 -0.17066 -1.21536 D43 -2.14628 -0.00062 0.00837 -0.17880 -0.17034 -2.31661 D44 1.06225 -0.00101 0.00797 -0.21233 -0.20442 0.85783 D45 0.11632 -0.00056 0.00135 -0.01469 -0.01339 0.10293 D46 -3.02023 -0.00052 -0.00135 -0.02777 -0.02914 -3.04937 D47 -1.94076 0.00037 0.00178 -0.00222 -0.00026 -1.94102 D48 1.20587 0.00042 -0.00092 -0.01530 -0.01601 1.18986 D49 2.24883 -0.00039 0.00385 0.00666 0.01033 2.25916 D50 -0.88772 -0.00034 0.00115 -0.00643 -0.00542 -0.89314 D51 -3.10857 0.00004 -0.00149 -0.01447 -0.01605 -3.12462 D52 -0.03361 0.00001 0.00224 0.00777 0.00994 -0.02367 D53 -0.03188 0.00045 -0.00102 0.01875 0.01738 -0.01450 D54 3.04308 0.00041 0.00271 0.04098 0.04337 3.08645 D55 0.06363 -0.00067 -0.00055 -0.03234 -0.03305 0.03058 D56 -3.12171 0.00014 0.00061 0.01241 0.01281 -3.10890 D57 -3.01171 -0.00114 -0.00096 -0.06604 -0.06703 -3.07875 D58 0.08613 -0.00033 0.00020 -0.02129 -0.02117 0.06496 D59 3.13008 0.00007 -0.00264 -0.01630 -0.01903 3.11105 D60 -0.06174 -0.00004 0.00146 0.00232 0.00353 -0.05821 D61 0.05283 0.00006 -0.00619 -0.03781 -0.04412 0.00871 D62 -3.13899 -0.00005 -0.00209 -0.01919 -0.02156 3.12264 D63 -3.09158 -0.00029 0.00362 0.00337 0.00684 -3.08474 D64 0.11022 -0.00019 -0.00042 -0.01342 -0.01389 0.09634 D65 0.10099 -0.00018 -0.00049 -0.01529 -0.01591 0.08509 D66 -2.98038 -0.00008 -0.00453 -0.03207 -0.03664 -3.01702 D67 -0.04641 0.00023 -0.00051 0.01153 0.01101 -0.03539 D68 3.03206 0.00012 0.00372 0.02904 0.03268 3.06474 D69 3.05026 0.00082 0.00188 0.05259 0.05428 3.10454 D70 -0.04657 -0.00000 0.00067 0.00665 0.00736 -0.03921 D71 0.08471 0.00002 0.00058 0.00455 0.00508 0.08979 D72 -3.12010 -0.00002 -0.00133 -0.00807 -0.00940 -3.12950 D73 -3.06183 -0.00003 0.00323 0.01736 0.02059 -3.04124 D74 0.01655 -0.00007 0.00131 0.00474 0.00610 0.02265 D75 -0.00034 0.00023 -0.00211 0.00246 0.00035 0.00001 D76 3.13313 0.00013 -0.00113 0.00109 -0.00004 3.13308 D77 -3.12506 -0.00001 -0.00123 -0.00784 -0.00910 -3.13416 D78 0.00840 -0.00011 -0.00025 -0.00922 -0.00949 -0.00109 D79 -3.04843 -0.00011 -0.00008 -0.00842 -0.00850 -3.05693 D80 0.09253 -0.00010 -0.00004 -0.00778 -0.00782 0.08471 D81 0.10170 0.00001 -0.00110 -0.00691 -0.00801 0.09369 D82 -3.04053 0.00001 -0.00106 -0.00626 -0.00733 -3.04786 D83 -3.13860 -0.00000 -0.00013 -0.00102 -0.00114 -3.13974 D84 0.01062 -0.00001 -0.00043 -0.00347 -0.00391 0.00671 D85 0.00363 -0.00001 -0.00016 -0.00166 -0.00182 0.00180 D86 -3.13034 -0.00002 -0.00047 -0.00411 -0.00459 -3.13492 D87 3.13924 -0.00000 0.00021 0.00128 0.00149 3.14073 D88 -0.00159 0.00001 0.00025 0.00188 0.00213 0.00054 D89 -0.00298 0.00001 0.00025 0.00191 0.00216 -0.00082 D90 3.13938 0.00001 0.00028 0.00251 0.00279 -3.14101 D91 -0.00161 0.00001 -0.00002 0.00022 0.00020 -0.00141 D92 -3.14050 0.00000 -0.00011 -0.00068 -0.00078 -3.14128 D93 3.13251 0.00002 0.00028 0.00266 0.00293 3.13545 D94 -0.00637 0.00001 0.00019 0.00176 0.00194 -0.00443 D95 -0.00109 0.00000 0.00013 0.00100 0.00113 0.00004 D96 3.14151 0.00000 -0.00000 0.00013 0.00012 -3.14155 D97 3.13780 0.00001 0.00022 0.00188 0.00210 3.13991 D98 -0.00278 0.00001 0.00009 0.00101 0.00109 -0.00169 D99 0.00174 -0.00001 -0.00005 -0.00076 -0.00081 0.00093 D100 -3.14094 -0.00000 -0.00011 -0.00089 -0.00099 3.14125 D101 -3.14087 -0.00001 0.00008 0.00012 0.00020 -3.14066 D102 -0.00036 -0.00000 0.00002 -0.00001 0.00002 -0.00034 D103 0.00032 0.00000 -0.00014 -0.00071 -0.00085 -0.00053 D104 3.14113 -0.00000 -0.00018 -0.00131 -0.00148 3.13965 D105 -3.14019 -0.00000 -0.00008 -0.00059 -0.00067 -3.14086 D106 0.00063 -0.00001 -0.00012 -0.00119 -0.00130 -0.00067 Item Value Threshold Converged? Maximum Force 0.005313 0.000002 NO RMS Force 0.000866 0.000001 NO Maximum Displacement 0.703911 0.000006 NO RMS Displacement 0.110613 0.000004 NO Predicted change in Energy=-1.574423D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173667 5.353173 7.723716 2 9 0 -0.122494 7.503942 1.248101 3 9 0 2.676878 10.133042 5.093301 4 8 0 2.703029 5.897305 5.024347 5 1 0 1.766472 5.679429 4.978576 6 7 0 5.152305 6.038295 1.659217 7 7 0 4.918453 8.103148 2.535637 8 7 0 4.731739 7.161648 3.487269 9 7 0 1.861262 7.737963 8.725521 10 7 0 -0.046767 9.144118 15.946718 11 6 0 5.167562 7.382367 1.457768 12 6 0 4.870432 5.939939 2.950011 13 6 0 4.389462 7.516373 4.843947 14 6 0 2.884222 7.286254 5.125836 15 6 0 1.995908 8.094961 4.116599 16 6 0 1.288327 7.420598 3.119420 17 6 0 0.529019 8.164609 2.230926 18 6 0 0.398524 9.552322 2.347058 19 6 0 1.122439 10.238094 3.315981 20 6 0 1.911590 9.489628 4.150945 21 6 0 2.531425 7.819622 6.452984 22 6 0 2.171539 7.111355 7.580235 23 6 0 1.765497 5.517724 9.336771 24 6 0 1.636156 6.869618 9.713997 25 6 0 1.276608 7.343355 11.058919 26 6 0 1.136449 6.447828 12.128587 27 6 0 0.795184 6.910126 13.388684 28 6 0 0.592076 8.283043 13.587983 29 6 0 0.730860 9.189335 12.526413 30 6 0 1.070933 8.714829 11.272374 31 6 0 0.240058 8.764908 14.885487 32 1 0 5.376125 7.841253 0.500512 33 1 0 4.765373 5.036111 3.530960 34 1 0 1.341811 6.346167 2.994723 35 1 0 -0.309086 10.050839 1.683630 36 1 0 2.563465 8.898856 6.574160 37 1 0 1.628387 4.636836 9.949097 38 1 0 1.295282 5.385065 11.993680 39 1 0 0.688535 6.213672 14.211564 40 1 0 0.572639 10.249641 12.684852 41 1 0 1.178799 9.406284 10.445510 42 1 0 4.652858 8.558971 4.997435 43 1 0 4.962000 6.893348 5.531543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.199427 0.000000 3 F 5.479001 5.434539 0.000000 4 O 2.804085 4.982459 4.236379 0.000000 5 H 2.794288 4.562179 4.547161 0.962655 0.000000 6 N 6.791158 5.490049 5.889620 4.164485 4.755081 7 N 6.481696 5.237169 3.960653 3.995940 4.666622 8 N 5.268946 5.356735 3.953602 2.841978 3.635076 9 N 2.605462 7.739629 4.426585 4.218445 4.276230 10 N 9.323055 14.790039 11.233561 11.721833 11.644400 11 C 7.234856 5.295605 5.194884 4.582556 5.183001 12 C 5.514081 5.501991 5.194948 3.000387 3.717191 13 C 4.228741 5.769576 3.137209 2.344778 3.205085 14 C 3.315218 4.911676 2.854514 1.404390 1.962891 15 C 4.534346 3.614582 2.360390 2.480670 2.574964 16 C 5.124218 2.345037 3.630652 2.819672 2.591669 17 C 6.385905 1.351626 4.084265 4.203593 3.906020 18 C 7.049286 2.382231 3.615243 5.083087 4.878060 19 C 6.663007 3.647132 2.363512 4.925367 4.894939 20 C 5.472078 4.062874 1.373930 3.780740 3.901750 21 C 2.797520 5.850961 2.687342 2.401199 2.709144 22 C 1.764028 6.746305 3.945985 2.879056 2.997186 23 C 1.672013 8.540267 6.335520 4.429453 4.361195 24 C 2.559246 8.669868 5.751858 4.906773 4.884439 25 C 3.986115 9.911379 6.732883 6.367244 6.322910 26 C 4.655854 11.003877 8.090054 7.295716 7.218728 27 C 6.034582 12.189688 9.096227 8.638739 8.554995 28 C 6.743529 12.385083 8.940275 9.136943 9.070827 29 C 6.313773 11.435431 7.741365 8.426619 8.388193 30 C 5.010960 10.167427 6.539980 7.045568 7.022060 31 C 8.165154 13.700356 10.183162 10.560845 10.487945 32 H 8.283777 5.559449 5.799305 5.602630 6.144602 33 H 4.939299 5.932358 5.725506 2.687959 3.391587 34 H 4.903202 2.556427 4.530657 2.484706 2.135544 35 H 8.044548 2.590596 4.533055 6.122505 5.854385 36 H 3.747704 6.125934 1.931068 3.380933 3.680461 37 H 2.400581 9.327016 7.408534 5.195844 5.080566 38 H 4.359492 11.043876 8.489248 7.128516 7.037070 39 H 6.711054 13.052737 10.122139 9.410804 9.311039 40 H 7.152031 11.782247 7.878646 9.064476 9.038737 41 H 4.982533 9.481803 5.605226 6.635150 6.642452 42 H 4.884274 6.162352 2.528119 3.299549 4.077173 43 H 3.866854 6.676284 3.988666 2.520377 3.462769 6 7 8 9 10 6 N 0.000000 7 N 2.255308 0.000000 8 N 2.186452 1.351625 0.000000 9 N 7.978251 6.913353 6.000922 0.000000 10 N 15.518028 14.338555 13.490818 7.600233 0.000000 11 C 1.359170 1.320372 2.087471 7.992390 15.499119 12 C 1.324868 2.203063 1.341811 6.756072 14.260435 13 C 3.592930 2.439761 1.443453 4.637620 12.066533 14 C 4.326552 3.393309 2.472599 3.769380 11.363708 15 C 4.497938 3.322767 2.958361 4.624689 12.050933 16 C 4.355833 3.739585 3.472672 5.644231 13.011248 17 C 5.120824 4.400428 4.499688 6.643543 13.762773 18 C 5.951465 4.750308 5.078597 6.790898 13.613070 19 C 6.051694 4.424552 4.745620 6.004968 12.731825 20 C 5.350013 3.684125 3.716611 4.898736 11.962224 21 C 5.746507 4.596075 3.750970 2.370698 9.926346 22 C 6.715273 5.828994 4.827994 1.341860 8.891065 23 C 8.407515 7.929753 6.761490 2.304833 7.754124 24 C 8.828017 7.988988 6.959889 1.334833 6.844881 25 C 10.250786 9.299821 8.324712 2.437679 5.374444 26 C 11.220630 10.443579 9.386588 3.710884 4.821629 27 C 12.542926 11.671045 10.658224 4.854578 3.499020 28 C 12.966497 11.870310 10.973547 5.054847 2.590985 29 C 12.148012 10.887211 10.090821 4.222685 3.507882 30 C 10.781198 9.565989 8.741952 2.839956 4.825250 31 C 14.370066 13.222863 12.355768 6.451984 1.162877 32 H 2.154843 2.102328 3.130146 8.945150 16.422256 33 H 2.158126 3.228129 2.126252 6.535850 13.934973 34 H 4.049472 4.011248 3.521252 5.920217 13.323320 35 H 6.777012 5.643277 6.083621 7.723214 14.294287 36 H 6.248325 4.742235 4.153095 2.543445 9.732333 37 H 9.116151 8.820389 7.600045 3.341909 7.687210 38 H 11.050089 10.486655 9.344758 4.066611 5.617659 39 H 13.323567 12.561434 11.500290 5.813383 3.484099 40 H 12.659913 11.247226 10.556009 4.862651 3.499374 41 H 10.214257 8.845862 8.128892 2.491468 5.642166 42 H 4.212714 2.517691 2.058965 4.729237 11.929613 43 H 3.970169 3.231249 2.074623 4.530943 11.774107 11 12 13 14 15 11 C 0.000000 12 C 2.096587 0.000000 13 C 3.477010 2.510671 0.000000 14 C 4.321759 3.239106 1.548600 0.000000 15 C 4.199591 3.777292 2.567665 1.568971 0.000000 16 C 4.220310 3.879758 3.549677 2.567223 1.396353 17 C 4.767155 4.930934 4.706497 3.833927 2.390058 18 C 5.314439 5.780209 5.129047 4.362954 2.794066 19 C 5.288777 5.714501 4.518395 3.884948 2.448868 20 C 4.721769 4.774650 3.242505 2.598323 1.397635 21 C 5.665033 4.612481 2.476543 1.473184 2.412735 22 C 6.821599 5.485911 3.545490 2.561754 3.604873 23 C 8.782348 7.114042 5.573622 4.702257 5.826272 24 C 8.994390 7.554889 5.631729 4.773099 5.741233 25 C 10.359689 8.979952 6.953106 6.147289 7.019837 26 C 11.445070 9.922038 8.049216 7.266099 8.224578 27 C 12.715638 11.247880 9.289721 8.531132 9.424285 28 C 12.995707 11.703030 9.563791 8.823573 9.576703 29 C 12.060861 10.927127 8.672051 7.938969 8.574555 30 C 10.718410 9.560227 7.333050 6.565728 7.241888 31 C 14.369946 13.110164 10.936586 10.219041 10.931642 32 H 1.081857 3.141778 4.465924 5.283107 4.956442 33 H 3.156707 1.079557 2.831420 3.338488 4.167670 34 H 4.251154 3.552208 3.751957 2.793642 2.178239 35 H 6.096345 6.732802 6.203827 5.448754 3.880436 36 H 5.937889 5.216488 2.870395 2.191121 2.647258 37 H 9.600332 7.822796 6.479030 5.644501 6.790563 38 H 11.401281 9.740510 8.076826 7.301133 8.359595 39 H 13.567861 12.016063 10.156089 9.408610 10.351657 40 H 12.465231 11.480926 9.138856 8.441789 8.948927 41 H 10.039222 9.045784 6.727380 5.975109 6.514780 42 H 3.765443 3.331458 1.086254 2.182743 2.837351 43 H 4.108167 2.753485 1.090297 2.153168 3.499092 16 17 18 19 20 16 C 0.000000 17 C 1.385469 0.000000 18 C 2.435681 1.398664 0.000000 19 C 2.829213 2.414297 1.390377 0.000000 20 C 2.394449 2.711762 2.355272 1.371177 0.000000 21 C 3.580106 4.685555 4.940662 4.204170 2.910756 22 C 4.557912 5.694061 6.040533 5.390823 4.181362 23 C 6.519515 7.682963 8.185517 7.677587 6.533771 24 C 6.626689 7.674576 7.937281 7.248804 6.155312 25 C 7.939883 8.897574 9.030343 8.267792 7.261529 26 C 9.062805 10.063797 10.288865 9.593141 8.572991 27 C 10.293763 11.231213 11.360284 10.613285 9.655880 28 C 10.527078 11.357849 11.314014 10.469839 9.604928 29 C 9.588051 10.348327 10.191245 9.278217 8.463615 30 C 8.257903 9.074371 8.989705 8.101061 7.212612 31 C 11.888917 12.672086 12.564128 11.696253 10.888050 32 H 4.872958 5.156872 5.577992 5.636094 5.295829 33 H 4.236152 5.424416 6.392742 6.354354 5.325624 34 H 1.082964 2.133249 3.404216 3.911320 3.397476 35 H 3.395790 2.135372 1.090581 2.179195 3.366600 36 H 3.968180 4.851987 4.793994 3.806028 2.577969 37 H 7.383052 8.557100 9.135949 8.696454 7.566265 38 H 9.104720 10.179607 10.546446 9.944056 8.873318 39 H 11.173723 12.139494 12.328715 11.623166 10.651001 40 H 10.000659 10.659917 10.362748 9.384997 8.671677 41 H 7.591215 8.333268 8.137265 7.178110 6.337624 42 H 4.017823 4.981480 5.109853 4.255656 3.016160 43 H 4.426308 5.671111 6.167366 5.553222 4.236948 21 22 23 24 25 21 C 0.000000 22 C 1.379077 0.000000 23 C 3.768502 2.406231 0.000000 24 C 3.512580 2.213145 1.409484 0.000000 25 C 4.797502 3.599440 2.556899 1.470550 0.000000 26 C 6.003353 4.711601 3.009158 2.501572 1.402071 27 C 7.207333 5.972681 4.392981 3.769907 2.418111 28 C 7.408376 6.321438 5.205449 4.253897 2.783480 29 C 6.481102 5.555019 4.972425 3.756372 2.420542 30 C 5.114778 4.173051 3.801376 2.480488 1.403141 31 C 8.789256 7.735086 6.607527 5.682035 4.211635 32 H 6.597326 7.805422 9.824200 9.990983 11.337279 33 H 4.612666 5.237485 6.552759 7.168242 8.611912 34 H 3.942818 4.722381 6.409946 6.746057 8.125878 35 H 5.982772 7.040171 9.133652 8.853865 9.886401 36 H 1.086488 2.088289 4.438561 3.851789 4.918195 37 H 4.813357 3.468395 1.081529 2.245138 2.946302 38 H 6.176927 4.819377 2.701456 2.741724 2.170029 39 H 8.134549 6.854171 5.040615 4.642883 3.400174 40 H 6.969792 6.201808 5.918073 4.624024 3.403781 41 H 4.504149 3.802898 4.085880 2.679359 2.154418 42 H 2.676890 3.863081 6.034556 5.848107 7.044031 43 H 2.759481 3.468622 5.156523 5.343662 6.658566 26 27 28 29 30 26 C 0.000000 27 C 1.384928 0.000000 28 C 2.407113 1.402097 0.000000 29 C 2.799755 2.437712 1.402695 0.000000 30 C 2.424188 2.794952 2.403702 1.383264 0.000000 31 C 3.711182 2.447203 1.428155 2.446682 3.707754 32 H 12.455064 13.709741 13.941456 12.962180 11.633178 33 H 9.438286 10.791157 11.362336 10.697885 9.333346 34 H 9.136738 10.423592 10.794940 9.965439 8.614142 35 H 11.143087 12.169296 12.068587 10.926556 9.779232 36 H 6.236631 7.315709 7.311587 6.234752 4.933025 37 H 2.876086 4.206284 5.254546 5.307858 4.323406 38 H 1.083002 2.126487 3.381505 3.882634 3.414373 39 H 2.143420 1.083307 2.163436 3.419955 3.878254 40 H 3.883438 3.420127 2.164146 1.083691 2.144536 41 H 3.403970 3.878175 3.388370 2.139597 1.083259 42 H 8.226505 9.381545 9.505976 8.512634 7.226987 43 H 7.639000 8.893666 9.270044 8.491308 7.170449 31 32 33 34 35 31 C 0.000000 32 H 15.302281 0.000000 33 H 12.779190 4.174380 0.000000 34 H 12.184187 4.973134 3.704669 0.000000 35 H 13.275699 6.213184 7.369549 4.262513 0.000000 36 H 8.631008 6.776340 5.387974 4.563006 5.787564 37 H 6.583037 10.657842 7.154900 7.167096 10.068921 38 H 4.571584 12.441023 9.153193 9.050255 11.429811 39 H 2.676585 14.581340 11.492718 11.236630 13.140328 40 H 2.675413 13.316604 11.338150 10.475081 11.038289 41 H 4.583229 10.907330 8.931569 8.056371 8.910655 42 H 10.829994 4.610917 3.817558 4.457621 6.150435 43 H 10.644047 5.136273 2.736846 4.454282 7.249864 36 37 38 39 40 36 H 0.000000 37 H 5.516283 0.000000 38 H 6.582265 2.202527 0.000000 39 H 8.309965 4.640944 2.444124 0.000000 40 H 6.567234 6.332656 4.966289 4.316634 0.000000 41 H 4.142720 4.816242 4.310523 4.961482 2.468468 42 H 2.639535 7.003536 8.384178 10.301284 8.865829 43 H 3.295768 5.976588 7.581487 9.698826 9.038861 41 42 43 41 H 0.000000 42 H 6.516789 0.000000 43 H 6.691377 1.776272 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3209283 0.0588723 0.0553036 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2807.3090565527 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= 0.012863 0.012553 -0.006869 Rot= 0.999999 -0.000615 0.000142 -0.000857 Ang= -0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37340352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3112 3051. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2529 1379. Error on total polarization charges = 0.01014 SCF Done: E(RPBE1PBE) = -1753.10047671 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000556014 -0.000563451 -0.002534752 2 9 -0.000266738 0.001919290 0.002483690 3 9 0.005341396 0.005764052 -0.003628975 4 8 0.003931449 0.000671317 0.000245312 5 1 -0.004711630 0.001194007 -0.001224098 6 7 -0.000450179 -0.002091912 0.001995075 7 7 -0.000778028 0.003490650 0.001519597 8 7 0.001093926 0.003759118 -0.000366730 9 7 -0.000556371 -0.002653699 0.001727145 10 7 0.000460444 -0.000112081 -0.001867840 11 6 -0.000916183 -0.003416394 0.005712587 12 6 0.001991326 -0.000404332 -0.006534986 13 6 -0.001169589 -0.000786833 -0.004572476 14 6 -0.002124514 0.004709818 -0.001218099 15 6 0.000919900 0.000344301 0.001832126 16 6 -0.000007942 -0.000814364 0.000471146 17 6 0.000061516 0.001800936 -0.002694196 18 6 0.001100468 -0.002091768 -0.001328239 19 6 -0.001902248 -0.002545088 -0.001260424 20 6 -0.001991105 -0.002864230 0.000158748 21 6 -0.000178906 -0.003292119 0.006396754 22 6 0.002030365 0.002493324 -0.004053531 23 6 -0.001291905 -0.000242831 0.003966295 24 6 -0.000233285 -0.000003863 0.000958625 25 6 0.000177805 -0.000835234 -0.000458289 26 6 -0.000333253 0.002638377 -0.000354906 27 6 0.000089807 0.001877644 -0.001292245 28 6 -0.000237736 0.000765675 0.000643492 29 6 0.000234345 -0.003001621 0.000384686 30 6 0.000395496 -0.001440120 -0.000588381 31 6 -0.000810201 -0.000107666 0.003494264 32 1 -0.000185850 -0.000096312 0.000215002 33 1 -0.000132978 -0.000870966 -0.000636923 34 1 0.000864416 -0.000643957 0.000175359 35 1 -0.000068005 0.000050860 -0.000097088 36 1 -0.001193580 -0.003422841 0.000681621 37 1 -0.000306379 0.000271997 0.000875828 38 1 0.000307651 -0.000799503 -0.000523596 39 1 -0.000249583 0.000325244 0.001039311 40 1 -0.000212493 0.000261323 0.000770156 41 1 0.000329253 -0.000324206 -0.001084833 42 1 -0.000313273 0.001977983 -0.000542203 43 1 0.000736377 -0.000890527 0.001115992 ------------------------------------------------------------------- Cartesian Forces: Max 0.006534986 RMS 0.002046873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013821722 RMS 0.002475411 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.14D-03 DEPred=-1.57D-03 R=-1.36D+00 Trust test=-1.36D+00 RLast= 4.73D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00816 0.01130 0.01146 0.01197 Eigenvalues --- 0.01422 0.01536 0.01559 0.01597 0.01692 Eigenvalues --- 0.01713 0.01716 0.01797 0.01831 0.01957 Eigenvalues --- 0.02032 0.02074 0.02078 0.02084 0.02139 Eigenvalues --- 0.02146 0.02179 0.02180 0.02181 0.02204 Eigenvalues --- 0.02211 0.02215 0.02218 0.02255 0.02257 Eigenvalues --- 0.02299 0.02328 0.02448 0.02465 0.02525 Eigenvalues --- 0.02561 0.03298 0.04425 0.05492 0.06263 Eigenvalues --- 0.07025 0.07481 0.09248 0.10575 0.12744 Eigenvalues --- 0.15993 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16101 Eigenvalues --- 0.16333 0.16902 0.19487 0.22001 0.22032 Eigenvalues --- 0.22121 0.22976 0.23478 0.23547 0.23675 Eigenvalues --- 0.23822 0.24071 0.24590 0.24960 0.24983 Eigenvalues --- 0.24990 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25981 0.27395 0.27685 0.28291 0.31698 Eigenvalues --- 0.34339 0.34491 0.34952 0.34970 0.35303 Eigenvalues --- 0.35362 0.35366 0.35381 0.35441 0.35523 Eigenvalues --- 0.35605 0.35790 0.35800 0.35878 0.36698 Eigenvalues --- 0.39891 0.41031 0.41665 0.42417 0.42506 Eigenvalues --- 0.43043 0.44126 0.44428 0.45497 0.45662 Eigenvalues --- 0.46453 0.46710 0.46817 0.47006 0.47520 Eigenvalues --- 0.48337 0.48582 0.51655 0.51969 0.52597 Eigenvalues --- 0.53773 0.54110 0.54274 0.55785 0.57411 Eigenvalues --- 0.59654 0.63340 1.26792 RFO step: Lambda=-9.43236603D-04 EMin= 2.29936433D-03 Quartic linear search produced a step of -0.69981. Iteration 1 RMS(Cart)= 0.09196167 RMS(Int)= 0.00419195 Iteration 2 RMS(Cart)= 0.00698012 RMS(Int)= 0.00006677 Iteration 3 RMS(Cart)= 0.00003662 RMS(Int)= 0.00006414 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33353 0.00174 0.01093 -0.00782 0.00312 3.33665 R2 3.15965 0.00457 0.02330 -0.01375 0.00955 3.16920 R3 2.55420 -0.00261 -0.01168 0.00776 -0.00392 2.55028 R4 2.59635 0.00318 -0.01626 0.01609 -0.00016 2.59619 R5 1.81915 0.00437 0.00587 -0.00151 0.00436 1.82352 R6 2.65391 -0.00167 0.00759 -0.01000 -0.00241 2.65150 R7 2.56846 -0.00062 -0.00049 -0.00049 -0.00097 2.56749 R8 2.50364 -0.00572 -0.00674 -0.00047 -0.00721 2.49643 R9 2.55420 -0.00292 0.00015 -0.00409 -0.00394 2.55026 R10 2.49514 -0.00023 -0.00118 0.00074 -0.00043 2.49471 R11 2.53565 0.00392 0.00594 -0.00059 0.00534 2.54100 R12 2.72773 -0.00174 -0.00508 0.00221 -0.00287 2.72486 R13 2.53575 0.00184 -0.00572 0.00692 0.00121 2.53695 R14 2.52247 0.00093 0.00885 -0.00650 0.00234 2.52481 R15 2.19752 -0.00185 -0.00100 0.00006 -0.00094 2.19658 R16 2.04441 -0.00027 0.00014 -0.00091 -0.00077 2.04364 R17 2.04007 0.00040 0.00121 -0.00056 0.00065 2.04072 R18 2.92643 0.00037 -0.00379 0.00561 0.00182 2.92825 R19 2.05272 0.00175 0.00264 -0.00120 0.00143 2.05416 R20 2.06036 0.00160 0.00329 -0.00021 0.00307 2.06344 R21 2.96493 0.00067 0.00170 -0.00296 -0.00126 2.96366 R22 2.78391 0.00467 0.00077 0.00298 0.00375 2.78767 R23 2.63872 0.00137 0.00108 0.00152 0.00269 2.64142 R24 2.64115 0.00268 -0.00118 0.00127 0.00005 2.64120 R25 2.61816 0.00052 0.00186 -0.00142 0.00056 2.61872 R26 2.04650 0.00066 0.00092 -0.00033 0.00059 2.04709 R27 2.64309 -0.00467 0.00203 -0.00799 -0.00593 2.63716 R28 2.62743 -0.00168 -0.01889 0.01455 -0.00443 2.62301 R29 2.06090 0.00013 -0.00157 0.00141 -0.00016 2.06074 R30 2.59115 0.00140 -0.00875 0.00898 0.00011 2.59126 R31 2.60608 0.00155 0.00733 -0.00465 0.00267 2.60875 R32 2.05316 -0.00336 -0.00159 -0.00115 -0.00274 2.05043 R33 2.66354 -0.00113 -0.01457 0.01116 -0.00342 2.66012 R34 2.04379 0.00031 0.00003 0.00046 0.00049 2.04429 R35 2.77894 -0.00013 0.00055 -0.00064 -0.00008 2.77885 R36 2.64953 -0.00102 -0.00113 -0.00030 -0.00143 2.64810 R37 2.65155 -0.00197 -0.00134 -0.00155 -0.00289 2.64866 R38 2.61713 0.00131 -0.00009 0.00188 0.00179 2.61892 R39 2.04658 0.00089 0.00233 -0.00067 0.00166 2.04823 R40 2.64958 -0.00166 -0.00072 -0.00165 -0.00237 2.64721 R41 2.04715 0.00060 0.00152 -0.00040 0.00112 2.04827 R42 2.65071 -0.00100 -0.00138 -0.00013 -0.00152 2.64919 R43 2.69882 0.00149 0.00119 0.00112 0.00231 2.70113 R44 2.61399 0.00175 0.00123 0.00123 0.00246 2.61645 R45 2.04788 0.00040 0.00136 -0.00063 0.00073 2.04861 R46 2.04706 0.00066 0.00108 0.00012 0.00121 2.04827 A1 1.55088 0.00177 -0.00015 0.00461 0.00444 1.55532 A2 1.93135 -0.00394 -0.01849 0.00304 -0.01545 1.91591 A3 1.79282 -0.00233 -0.00084 -0.00938 -0.01022 1.78260 A4 1.79319 -0.00390 -0.00181 -0.01086 -0.01266 1.78053 A5 1.91563 0.00106 -0.00183 0.00621 0.00438 1.92001 A6 2.12153 -0.00258 -0.00645 -0.00068 -0.00711 2.11442 A7 2.24540 0.00152 0.00798 -0.00522 0.00279 2.24819 A8 1.94686 0.00330 0.00526 0.00278 0.00800 1.95486 A9 2.00063 0.00441 0.00304 0.01223 0.01527 2.01590 A10 2.15647 -0.00218 -0.00199 -0.00553 -0.00753 2.14894 A11 2.12603 -0.00223 -0.00102 -0.00674 -0.00775 2.11827 A12 1.92250 0.00075 0.00142 0.00180 0.00321 1.92571 A13 2.22327 -0.00136 -0.00330 -0.00253 -0.00583 2.21744 A14 2.13738 0.00061 0.00190 0.00073 0.00264 2.14002 A15 1.94449 0.00292 0.00836 -0.00035 0.00802 1.95250 A16 1.88723 -0.00129 -0.00566 -0.00033 -0.00600 1.88123 A17 1.90476 -0.00047 0.00466 -0.00486 -0.00020 1.90456 A18 1.93114 -0.00135 -0.00583 0.00195 -0.00387 1.92727 A19 1.88673 -0.00053 -0.00287 0.00237 -0.00046 1.88628 A20 1.90924 0.00072 0.00144 0.00113 0.00258 1.91182 A21 1.83301 0.00480 0.00199 -0.00241 -0.00029 1.83272 A22 1.97169 -0.00432 -0.01520 0.00132 -0.01379 1.95790 A23 1.97390 -0.00586 -0.00805 -0.01263 -0.02056 1.95333 A24 1.93547 -0.00463 -0.00683 0.00894 0.00208 1.93755 A25 1.92086 -0.00008 0.01770 -0.00565 0.01189 1.93275 A26 1.83100 0.00964 0.01039 0.01036 0.02064 1.85164 A27 2.09132 -0.01159 -0.00212 -0.00819 -0.01028 2.08104 A28 2.13257 0.01382 -0.00672 0.01855 0.01186 2.14443 A29 2.05884 -0.00228 0.00783 -0.01011 -0.00208 2.05676 A30 2.06728 0.00234 0.00927 -0.00427 0.00533 2.07261 A31 2.13689 -0.00188 -0.00468 0.00419 -0.00055 2.13634 A32 2.07831 -0.00044 -0.00541 0.00065 -0.00483 2.07347 A33 2.05782 0.00118 0.00617 -0.00225 0.00380 2.06162 A34 2.09482 -0.00118 -0.00087 -0.00192 -0.00289 2.09193 A35 2.13021 -0.00001 -0.00583 0.00401 -0.00165 2.12856 A36 2.09284 -0.00089 -0.02555 0.02011 -0.00544 2.08740 A37 2.05280 0.00045 0.01446 -0.01188 0.00263 2.05543 A38 2.13683 0.00045 0.01042 -0.00800 0.00248 2.13931 A39 2.04292 0.00364 0.05364 -0.04025 0.01313 2.05605 A40 2.03819 0.00709 0.01857 -0.00876 0.00972 2.04791 A41 2.07443 -0.00425 0.02164 -0.02286 -0.00130 2.07313 A42 2.17057 -0.00283 -0.04080 0.03166 -0.00939 2.16118 A43 2.23055 -0.00286 0.00140 -0.00735 -0.00594 2.22461 A44 2.04098 0.00279 0.00307 0.00127 0.00435 2.04532 A45 2.01162 0.00007 -0.00445 0.00608 0.00164 2.01326 A46 1.97826 -0.00357 -0.00491 -0.00335 -0.00827 1.96999 A47 2.18713 0.00130 0.00125 -0.00059 0.00067 2.18780 A48 2.11550 0.00230 0.00421 0.00390 0.00812 2.12363 A49 1.95518 -0.00130 -0.00453 0.00088 -0.00369 1.95149 A50 2.09093 0.00158 0.00484 0.00044 0.00528 2.09620 A51 2.23705 -0.00028 -0.00037 -0.00120 -0.00157 2.23548 A52 1.99356 -0.00019 0.00430 -0.00481 -0.00055 1.99301 A53 2.10473 -0.00042 -0.00759 0.00626 -0.00131 2.10342 A54 2.18486 0.00061 0.00329 -0.00151 0.00179 2.18665 A55 2.11347 0.00215 0.00529 0.00047 0.00576 2.11923 A56 2.08271 -0.00094 -0.00061 -0.00160 -0.00221 2.08050 A57 2.08701 -0.00121 -0.00468 0.00113 -0.00355 2.08345 A58 2.10085 0.00084 0.00307 -0.00071 0.00235 2.10320 A59 2.11424 -0.00087 -0.00471 0.00149 -0.00321 2.11102 A60 2.06809 0.00004 0.00163 -0.00077 0.00086 2.06894 A61 2.08505 0.00085 0.00296 -0.00059 0.00237 2.08742 A62 2.09531 0.00054 0.00289 -0.00009 0.00280 2.09811 A63 2.10283 -0.00139 -0.00585 0.00068 -0.00517 2.09766 A64 2.10686 -0.00203 -0.00697 0.00125 -0.00573 2.10113 A65 2.08889 0.00056 0.00218 -0.00004 0.00214 2.09103 A66 2.08744 0.00147 0.00479 -0.00120 0.00359 2.09103 A67 2.08150 0.00148 0.00501 -0.00072 0.00429 2.08580 A68 2.10258 -0.00150 -0.00602 0.00073 -0.00528 2.09730 A69 2.09910 0.00001 0.00101 -0.00001 0.00099 2.10009 A70 2.10510 0.00007 0.00061 -0.00035 0.00026 2.10536 A71 2.08655 -0.00104 -0.00590 0.00161 -0.00429 2.08226 A72 2.09154 0.00097 0.00529 -0.00126 0.00402 2.09556 A73 3.12958 0.00115 0.01139 -0.00692 0.00446 3.13405 A74 3.14095 0.00003 0.00043 -0.00060 -0.00017 3.14078 D1 -0.00742 0.00004 -0.00274 0.01487 0.01211 0.00470 D2 3.06180 0.00050 0.00697 0.01436 0.02132 3.08312 D3 0.00402 -0.00008 0.00162 -0.01638 -0.01479 -0.01078 D4 3.13889 -0.00004 -0.00441 0.00008 -0.00433 3.13456 D5 -2.90801 0.00223 0.00742 -0.00060 0.00686 -2.90116 D6 -0.79642 -0.00275 -0.00802 0.00953 0.00148 -0.79494 D7 1.28021 0.00248 -0.01097 0.01490 0.00392 1.28413 D8 0.00295 -0.00006 -0.00198 0.00595 0.00398 0.00693 D9 3.13307 0.00013 0.00133 0.00187 0.00320 3.13627 D10 -0.00460 0.00004 -0.00012 -0.00140 -0.00150 -0.00610 D11 -3.13793 -0.00017 -0.00436 -0.00067 -0.00501 3.14024 D12 -0.00281 -0.00005 -0.00305 0.00644 0.00335 0.00054 D13 -3.10953 -0.00006 0.00383 -0.00218 0.00170 -3.10782 D14 -0.00013 0.00007 0.00316 -0.00777 -0.00461 -0.00474 D15 -3.13047 -0.00012 -0.00008 -0.00377 -0.00384 -3.13431 D16 0.00490 0.00002 0.00208 -0.00321 -0.00114 0.00376 D17 3.13872 0.00020 0.00606 -0.00392 0.00213 3.14085 D18 3.10844 -0.00007 -0.00595 0.00634 0.00042 3.10886 D19 -0.04093 0.00011 -0.00197 0.00563 0.00370 -0.03724 D20 1.79309 -0.00063 -0.00831 0.00548 -0.00282 1.79027 D21 -0.33267 0.00007 -0.00250 0.00349 0.00099 -0.33168 D22 -2.40800 0.00022 -0.00357 0.00507 0.00147 -2.40653 D23 -1.30647 -0.00061 0.00038 -0.00519 -0.00478 -1.31125 D24 2.85096 0.00009 0.00619 -0.00718 -0.00098 2.84998 D25 0.77562 0.00023 0.00512 -0.00560 -0.00050 0.77513 D26 0.00876 0.00004 0.00313 -0.00877 -0.00565 0.00311 D27 -3.06379 -0.00036 -0.00604 -0.00810 -0.01416 -3.07795 D28 -0.00570 -0.00012 -0.00193 -0.00396 -0.00589 -0.01159 D29 -3.13920 -0.00006 -0.00224 0.00310 0.00084 -3.13836 D30 1.14059 0.00032 0.00344 -0.00205 0.00143 1.14203 D31 -0.99464 0.00514 0.02421 -0.00715 0.01708 -0.97757 D32 -3.01276 -0.00386 0.00481 -0.02167 -0.01691 -3.02966 D33 -3.04249 -0.00027 -0.00213 -0.00138 -0.00346 -3.04595 D34 1.10546 0.00455 0.01864 -0.00647 0.01219 1.11764 D35 -0.91265 -0.00445 -0.00076 -0.02100 -0.02180 -0.93445 D36 -0.95219 -0.00052 -0.00555 0.00264 -0.00289 -0.95507 D37 -3.08743 0.00430 0.01522 -0.00246 0.01276 -3.07467 D38 1.17765 -0.00470 -0.00417 -0.01699 -0.02122 1.15642 D39 -0.15897 0.00220 0.10718 0.00741 0.11457 -0.04439 D40 3.01548 0.00383 0.13102 -0.00142 0.12972 -3.13799 D41 1.89338 0.00232 0.09558 0.01127 0.10669 2.00007 D42 -1.21536 0.00396 0.11943 0.00245 0.12184 -1.09352 D43 -2.31661 0.00546 0.11920 0.01518 0.13438 -2.18223 D44 0.85783 0.00709 0.14305 0.00636 0.14953 1.00736 D45 0.10293 0.00163 0.00937 -0.01740 -0.00799 0.09495 D46 -3.04937 0.00181 0.02039 -0.01793 0.00249 -3.04688 D47 -1.94102 -0.00066 0.00018 -0.00267 -0.00249 -1.94351 D48 1.18986 -0.00049 0.01121 -0.00320 0.00799 1.19785 D49 2.25916 -0.00063 -0.00723 -0.01623 -0.02348 2.23568 D50 -0.89314 -0.00046 0.00379 -0.01677 -0.01301 -0.90615 D51 -3.12462 0.00012 0.01123 -0.00173 0.00950 -3.11511 D52 -0.02367 0.00065 -0.00696 0.01473 0.00775 -0.01592 D53 -0.01450 -0.00113 -0.01216 0.00726 -0.00461 -0.01911 D54 3.08645 -0.00060 -0.03035 0.02372 -0.00636 3.08008 D55 0.03058 0.00424 0.02313 0.01379 0.03705 0.06762 D56 -3.10890 -0.00117 -0.00896 -0.00430 -0.01321 -3.12212 D57 -3.07875 0.00602 0.04691 0.00510 0.05215 -3.02660 D58 0.06496 0.00061 0.01482 -0.01299 0.00189 0.06685 D59 3.11105 0.00135 0.01332 0.01177 0.02517 3.13622 D60 -0.05821 0.00053 -0.00247 0.00518 0.00284 -0.05537 D61 0.00871 0.00087 0.03087 -0.00421 0.02676 0.03547 D62 3.12264 0.00005 0.01509 -0.01080 0.00443 3.12707 D63 -3.08474 -0.00043 -0.00479 -0.01701 -0.02167 -3.10642 D64 0.09634 -0.00068 0.00972 -0.02316 -0.01338 0.08296 D65 0.08509 0.00037 0.01113 -0.01028 0.00093 0.08601 D66 -3.01702 0.00012 0.02564 -0.01643 0.00922 -3.00779 D67 -0.03539 -0.00077 -0.00771 0.00422 -0.00345 -0.03884 D68 3.06474 -0.00051 -0.02287 0.01063 -0.01217 3.05258 D69 3.10454 -0.00531 -0.03798 -0.01130 -0.04903 3.05551 D70 -0.03921 0.00020 -0.00515 0.00716 0.00192 -0.03728 D71 0.08979 -0.00020 -0.00356 -0.00081 -0.00436 0.08543 D72 -3.12950 0.00007 0.00658 -0.00165 0.00494 -3.12456 D73 -3.04124 -0.00039 -0.01441 -0.00027 -0.01469 -3.05593 D74 0.02265 -0.00012 -0.00427 -0.00110 -0.00538 0.01727 D75 0.00001 0.00013 -0.00024 0.01554 0.01528 0.01529 D76 3.13308 0.00007 0.00003 0.00815 0.00816 3.14124 D77 -3.13416 0.00008 0.00637 -0.00263 0.00374 -3.13042 D78 -0.00109 0.00001 0.00664 -0.01002 -0.00338 -0.00447 D79 -3.05693 -0.00003 0.00595 -0.01139 -0.00544 -3.06237 D80 0.08471 -0.00006 0.00547 -0.01117 -0.00570 0.07901 D81 0.09369 0.00004 0.00560 -0.00351 0.00210 0.09579 D82 -3.04786 0.00001 0.00513 -0.00329 0.00184 -3.04602 D83 -3.13974 -0.00001 0.00080 -0.00072 0.00008 -3.13967 D84 0.00671 0.00004 0.00273 -0.00165 0.00109 0.00780 D85 0.00180 0.00002 0.00128 -0.00094 0.00033 0.00214 D86 -3.13492 0.00006 0.00321 -0.00187 0.00134 -3.13358 D87 3.14073 -0.00002 -0.00104 0.00034 -0.00070 3.14003 D88 0.00054 -0.00001 -0.00149 0.00100 -0.00049 0.00005 D89 -0.00082 -0.00004 -0.00151 0.00056 -0.00095 -0.00177 D90 -3.14101 -0.00003 -0.00196 0.00121 -0.00075 3.14143 D91 -0.00141 0.00001 -0.00014 0.00054 0.00040 -0.00101 D92 -3.14128 0.00002 0.00055 -0.00001 0.00054 -3.14075 D93 3.13545 -0.00003 -0.00205 0.00145 -0.00060 3.13485 D94 -0.00443 -0.00002 -0.00136 0.00090 -0.00046 -0.00489 D95 0.00004 -0.00003 -0.00079 0.00025 -0.00054 -0.00051 D96 -3.14155 -0.00000 -0.00009 0.00011 0.00002 -3.14153 D97 3.13991 -0.00003 -0.00147 0.00080 -0.00067 3.13923 D98 -0.00169 -0.00001 -0.00077 0.00066 -0.00010 -0.00179 D99 0.00093 0.00000 0.00056 -0.00062 -0.00006 0.00087 D100 3.14125 0.00002 0.00069 -0.00033 0.00036 -3.14157 D101 -3.14066 -0.00002 -0.00014 -0.00049 -0.00063 -3.14129 D102 -0.00034 -0.00000 -0.00001 -0.00019 -0.00021 -0.00054 D103 -0.00053 0.00003 0.00059 0.00022 0.00081 0.00028 D104 3.13965 0.00002 0.00104 -0.00044 0.00060 3.14025 D105 -3.14086 0.00002 0.00047 -0.00008 0.00039 -3.14046 D106 -0.00067 0.00001 0.00091 -0.00073 0.00018 -0.00050 Item Value Threshold Converged? Maximum Force 0.013822 0.000002 NO RMS Force 0.002475 0.000001 NO Maximum Displacement 0.599708 0.000006 NO RMS Displacement 0.094228 0.000004 NO Predicted change in Energy=-1.174545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181359 5.382770 7.705388 2 9 0 -0.338502 7.401171 1.456773 3 9 0 2.931192 10.200775 4.775949 4 8 0 2.716911 5.953018 5.052728 5 1 0 1.773324 5.754932 5.013225 6 7 0 5.164315 6.042608 1.664838 7 7 0 4.932773 8.124473 2.528234 8 7 0 4.749450 7.187964 3.482488 9 7 0 1.882254 7.747866 8.744347 10 7 0 -0.078786 9.097398 15.964492 11 6 0 5.174213 7.385855 1.461029 12 6 0 4.887345 5.959320 2.953841 13 6 0 4.412428 7.557279 4.834967 14 6 0 2.907596 7.340706 5.134515 15 6 0 2.012323 8.122652 4.111470 16 6 0 1.199621 7.406031 3.228435 17 6 0 0.436710 8.106012 2.307383 18 6 0 0.407679 9.500971 2.280252 19 6 0 1.238038 10.220617 3.128341 20 6 0 2.027906 9.515768 3.999880 21 6 0 2.559448 7.866720 6.468017 22 6 0 2.195688 7.144404 7.586809 23 6 0 1.743315 5.520923 9.318331 24 6 0 1.636184 6.866461 9.717828 25 6 0 1.269990 7.325720 11.065927 26 6 0 1.099626 6.422984 12.124099 27 6 0 0.752110 6.876550 13.386698 28 6 0 0.571714 8.248686 13.603633 29 6 0 0.741284 9.161050 12.552852 30 6 0 1.088101 8.696378 11.295545 31 6 0 0.213336 8.721347 14.904124 32 1 0 5.376036 7.836118 0.498706 33 1 0 4.782228 5.058374 3.539874 34 1 0 1.173592 6.323189 3.212271 35 1 0 -0.310306 9.981336 1.614723 36 1 0 2.588522 8.943389 6.599347 37 1 0 1.583863 4.632927 9.915245 38 1 0 1.241085 5.358491 11.976994 39 1 0 0.622314 6.174182 14.201972 40 1 0 0.600806 10.222159 12.724724 41 1 0 1.220302 9.393662 10.476305 42 1 0 4.679567 8.602241 4.970201 43 1 0 4.988049 6.940521 5.528195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.033408 0.000000 3 F 5.688325 5.435588 0.000000 4 O 2.765611 4.935948 4.262155 0.000000 5 H 2.748225 4.451771 4.600270 0.964963 0.000000 6 N 6.769170 5.671859 5.652982 4.180384 4.774230 7 N 6.472259 5.427480 3.656443 3.999792 4.666051 8 N 5.261816 5.480532 3.749151 2.849906 3.640613 9 N 2.600495 7.626315 4.781759 4.188816 4.231421 10 N 9.333783 14.608852 11.638768 11.694856 11.598821 11 C 7.208436 5.512738 4.893221 4.581666 5.181125 12 C 5.498361 5.624022 5.013637 3.019296 3.738979 13 C 4.236210 5.831629 3.030777 2.344324 3.200797 14 C 3.312148 4.905771 2.882554 1.403114 1.953450 15 C 4.522364 3.618609 2.367371 2.467736 2.544874 16 C 5.010041 2.346195 3.633694 2.782348 2.498147 17 C 6.292719 1.349552 4.087089 4.167927 3.825663 18 C 7.038297 2.375724 3.617505 5.060350 4.833936 19 C 6.726364 3.637155 2.362579 4.909453 4.876645 20 C 5.553017 4.066792 1.373843 3.778412 3.903276 21 C 2.800723 5.807531 2.906733 2.385392 2.682175 22 C 1.765678 6.638177 4.217026 2.848270 2.955057 23 C 1.677067 8.347058 6.629126 4.396586 4.311565 24 C 2.558998 8.510601 6.100563 4.874988 4.836072 25 C 3.987338 9.743140 7.112620 6.335334 6.273430 26 C 4.666604 10.808186 8.462957 7.269165 7.173889 27 C 6.045777 11.991154 9.483875 8.612109 8.509757 28 C 6.752312 12.210363 9.343757 9.109881 9.025396 29 C 6.312457 11.286544 8.145977 8.393237 8.337428 30 C 5.006439 10.025677 6.940125 7.010836 6.970594 31 C 8.175635 13.523263 10.590344 10.534778 10.443327 32 H 8.255976 5.810595 5.464766 5.599654 6.139361 33 H 4.921510 6.004155 5.603437 2.711946 3.421908 34 H 4.699797 2.555434 4.535407 2.430256 1.981422 35 H 8.028164 2.585149 4.533080 6.100104 5.809805 36 H 3.750616 6.114897 2.241254 3.369100 3.653299 37 H 2.408886 9.105185 7.696011 5.164350 5.032354 38 H 4.373937 10.832483 8.840771 7.104716 6.995322 39 H 6.727745 12.840123 10.506868 9.388552 9.270041 40 H 7.149234 11.653625 8.283367 9.031223 8.988778 41 H 4.968789 9.367596 6.006050 6.594927 6.587218 42 H 4.907879 6.242416 2.376943 3.298062 4.068817 43 H 3.878694 6.720180 3.927568 2.521766 3.464863 6 7 8 9 10 6 N 0.000000 7 N 2.265663 0.000000 8 N 2.188105 1.349540 0.000000 9 N 7.987445 6.934519 6.018427 0.000000 10 N 15.533897 14.373425 13.518810 7.602461 0.000000 11 C 1.358657 1.320143 2.075062 8.000923 15.520111 12 C 1.321052 2.207056 1.344637 6.764571 14.275400 13 C 3.592949 2.431766 1.441935 4.660618 12.099971 14 C 4.337798 3.392393 2.478900 3.774652 11.370702 15 C 4.499739 3.321998 2.959920 4.649831 12.075471 16 C 4.474657 3.865600 3.565583 5.568494 12.911321 17 C 5.198149 4.501522 4.563268 6.606994 13.702745 18 C 5.913087 4.736319 5.064222 6.858007 13.698830 19 C 5.917200 4.290107 4.653216 6.170010 12.952313 20 C 5.229945 3.541144 3.618448 5.065240 12.155868 21 C 5.760490 4.606625 3.764333 2.377898 9.932668 22 C 6.715388 5.834497 4.834154 1.342498 8.897921 23 C 8.399485 7.940814 6.772956 2.303918 7.764193 24 C 8.830464 8.008768 6.976766 1.336073 6.851205 25 C 10.256345 9.324494 8.344709 2.437788 5.380890 26 C 11.227756 10.472282 9.411899 3.713562 4.825948 27 C 12.552491 11.702201 10.684994 4.856732 3.502510 28 C 12.980508 11.903727 11.000735 5.057766 2.591741 29 C 12.158812 10.914945 10.110883 4.219432 3.509396 30 C 10.789279 9.590324 8.759261 2.835307 4.829235 31 C 14.386332 13.258658 12.384723 6.455681 1.162381 32 H 2.149737 2.097287 3.116996 8.955718 16.447992 33 H 2.151852 3.232189 2.130615 6.536800 13.939666 34 H 4.289423 4.224213 3.688850 5.756368 13.110448 35 H 6.744448 5.636694 6.073929 7.786350 14.378833 36 H 6.276832 4.768657 4.179226 2.555214 9.738799 37 H 9.103628 8.830290 7.611144 3.341090 7.699955 38 H 11.054425 10.514670 9.370818 4.070653 5.623311 39 H 13.335172 12.596025 11.531189 5.818041 3.484711 40 H 12.673410 11.275399 10.575278 4.858769 3.496145 41 H 10.218941 8.863697 8.138395 2.479215 5.647619 42 H 4.208578 2.501116 2.053863 4.774839 11.990060 43 H 3.970245 3.225611 2.074385 4.543281 11.800052 11 12 13 14 15 11 C 0.000000 12 C 2.084655 0.000000 13 C 3.463114 2.513495 0.000000 14 C 4.316722 3.253148 1.549565 0.000000 15 C 4.191093 3.779664 2.569747 1.568303 0.000000 16 C 4.349887 3.970854 3.595268 2.560193 1.397778 17 C 4.866095 4.983407 4.743008 3.831925 2.395322 18 C 5.278701 5.750167 5.132496 4.366136 2.797857 19 C 5.129257 5.613069 4.481372 3.886649 2.442850 20 C 4.569633 4.681764 3.196716 2.606174 1.397664 21 C 5.669053 4.626739 2.489205 1.475170 2.432727 22 C 6.815798 5.487607 3.557673 2.561073 3.615048 23 C 8.774180 7.112232 5.601024 4.708660 5.826900 24 C 8.997897 7.559397 5.659249 4.779975 5.757668 25 C 10.368252 8.986559 6.982364 6.153343 7.039221 26 C 11.455586 9.932544 8.086577 7.277723 8.241608 27 C 12.729336 11.259929 9.327027 8.541668 9.443027 28 C 13.014235 11.716822 9.597845 8.832142 9.601687 29 C 12.076039 10.935351 8.695696 7.939665 8.599461 30 C 10.729935 9.566074 7.354439 6.565570 7.265967 31 C 14.391340 13.125716 10.971571 10.227927 10.957927 32 H 1.081450 3.128718 4.450780 5.275352 4.944565 33 H 3.145222 1.079902 2.838757 3.356510 4.169999 34 H 4.494561 3.740474 3.827033 2.781570 2.179472 35 H 6.069604 6.707118 6.208884 5.451308 3.883692 36 H 5.959364 5.242038 2.891534 2.194569 2.682377 37 H 9.588691 7.818788 6.508597 5.651524 6.785688 38 H 11.408998 9.750564 8.117921 7.316144 8.372686 39 H 13.583798 12.031504 10.198956 9.423485 10.370481 40 H 12.483248 11.489837 9.158510 8.440102 8.977106 41 H 10.046886 9.045959 6.736963 5.966265 6.538646 42 H 3.746807 3.330753 1.087012 2.181364 2.842818 43 H 4.095708 2.756846 1.091923 2.154859 3.501356 16 17 18 19 20 16 C 0.000000 17 C 1.385765 0.000000 18 C 2.432076 1.395525 0.000000 19 C 2.816627 2.405754 1.388035 0.000000 20 C 2.394195 2.717327 2.362726 1.371235 0.000000 21 C 3.543481 4.676982 4.983800 4.294227 3.015558 22 C 4.478395 5.647215 6.075354 5.500738 4.303205 23 C 6.398130 7.585730 8.195075 7.788350 6.657754 24 C 6.526404 7.608543 7.985449 7.404743 6.314047 25 C 7.838220 8.832628 9.091940 8.449066 7.436381 26 C 8.950375 9.981981 10.337026 9.765492 8.742422 27 C 10.181892 11.151784 11.417502 10.800592 9.833894 28 C 10.428282 11.297957 11.393598 10.680086 9.795818 29 C 9.499206 10.304150 10.283634 9.496886 8.656474 30 C 8.170416 9.031052 9.076665 8.309573 7.401443 31 C 11.790867 12.613740 12.649416 11.914986 11.082703 32 H 5.007877 5.266982 5.534456 5.451958 5.127321 33 H 4.294596 5.448914 6.360817 6.275300 5.259872 34 H 1.083275 2.130792 3.399055 3.898864 3.397460 35 H 3.393544 2.134163 1.090497 2.178455 3.372383 36 H 3.956711 4.873649 4.870477 3.937385 2.720135 37 H 7.249219 8.441436 9.130957 8.797950 7.683153 38 H 8.985067 10.084507 10.577406 10.096481 9.029750 39 H 11.057543 12.051874 12.379054 11.805848 10.827028 40 H 9.923137 10.631368 10.471122 9.617516 8.868962 41 H 7.515499 8.306826 8.236939 7.394373 6.527726 42 H 4.071203 5.033754 5.127628 4.225602 2.967720 43 H 4.456208 5.696200 6.171291 5.530001 4.210712 21 22 23 24 25 21 C 0.000000 22 C 1.380492 0.000000 23 C 3.780626 2.416299 0.000000 24 C 3.523380 2.220707 1.407675 0.000000 25 C 4.805847 3.604727 2.556447 1.470506 0.000000 26 C 6.017202 4.723219 3.016684 2.504936 1.401315 27 C 7.219076 5.982840 4.401344 3.773897 2.419903 28 C 7.417142 6.329210 5.213171 4.259474 2.789158 29 C 6.481221 5.553713 4.971591 3.755441 2.420518 30 C 5.114511 4.170143 3.797657 2.477535 1.401611 31 C 8.797871 7.743357 6.616996 5.688828 4.218537 32 H 6.600513 7.799633 9.815425 9.995946 11.348404 33 H 4.626184 5.236353 6.545189 7.164767 8.609189 34 H 3.860437 4.566800 6.184836 6.544571 7.917972 35 H 6.021757 7.070644 9.135547 8.896717 9.943586 36 H 1.085039 2.089438 4.452025 3.865942 4.930084 37 H 4.826237 3.479002 1.081789 2.242853 2.945118 38 H 6.195008 4.834716 2.710555 2.744797 2.168149 39 H 8.150536 6.868567 5.053052 4.649164 3.402984 40 H 6.966401 6.197934 5.916964 4.623217 3.404228 41 H 4.493466 3.789423 4.075850 2.671140 2.150932 42 H 2.698026 3.891218 6.084597 5.900430 7.100182 43 H 2.763913 3.475161 5.187359 5.365959 6.681229 26 27 28 29 30 26 C 0.000000 27 C 1.385875 0.000000 28 C 2.408506 1.400843 0.000000 29 C 2.794503 2.431945 1.401892 0.000000 30 C 2.419702 2.792416 2.407146 1.384565 0.000000 31 C 3.714368 2.448700 1.429378 2.449602 3.713177 32 H 12.467332 13.725953 13.963911 12.982249 11.648955 33 H 9.439948 10.793867 11.365991 10.695557 9.329098 34 H 8.912694 10.198178 10.585377 9.771734 8.424884 35 H 11.184666 12.220795 12.145534 11.019136 9.865342 36 H 6.252371 7.328873 7.321895 6.237298 4.936250 37 H 2.884064 4.216237 5.263304 5.307618 4.320029 38 H 1.083879 2.128583 3.383377 3.878255 3.410171 39 H 2.146459 1.083900 2.159661 3.413961 3.876306 40 H 3.878570 3.413825 2.160537 1.084079 2.146628 41 H 3.399223 3.876267 3.392906 2.143738 1.083898 42 H 8.291163 9.446711 9.567423 8.562647 7.274439 43 H 7.674218 8.927673 9.296666 8.503620 7.180178 31 32 33 34 35 31 C 0.000000 32 H 15.328182 0.000000 33 H 12.784300 4.161391 0.000000 34 H 11.973834 5.226176 3.837882 0.000000 35 H 13.359265 6.179154 7.340005 4.258656 0.000000 36 H 8.640610 6.798095 5.409811 4.509962 5.858926 37 H 6.594122 10.644820 7.145340 6.924967 10.054453 38 H 4.575277 12.449399 9.155040 8.817913 11.452257 39 H 2.673636 14.599294 11.499140 11.004528 13.183438 40 H 2.674389 13.340596 11.336243 10.296446 11.149898 41 H 4.590378 10.920098 8.921665 7.886456 9.011979 42 H 10.892393 4.589802 3.823005 4.536106 6.169277 43 H 10.671330 5.123318 2.745589 4.504963 7.254957 36 37 38 39 40 36 H 0.000000 37 H 5.530335 0.000000 38 H 6.601983 2.212409 0.000000 39 H 8.326727 4.655757 2.449235 0.000000 40 H 6.565555 6.332384 4.962290 4.309158 0.000000 41 H 4.135889 4.807449 4.305241 4.960164 2.474988 42 H 2.672632 7.056365 8.452231 10.372191 8.910277 43 H 3.304024 6.013292 7.624275 9.740704 9.044726 41 42 43 41 H 0.000000 42 H 6.550575 0.000000 43 H 6.685627 1.779840 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158197 0.0584713 0.0553137 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2804.2034352692 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= 0.028373 -0.006156 0.001688 Rot= 0.999999 -0.000021 -0.000333 -0.001497 Ang= -0.18 deg. B after Tr= 0.010934 -0.017146 0.008259 Rot= 1.000000 0.000595 -0.000431 -0.000441 Ang= 0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3177 3055. Error on total polarization charges = 0.01016 SCF Done: E(RPBE1PBE) = -1753.10302017 A.U. after 13 cycles NFock= 13 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 -0.000545104 -0.001401567 -0.001045033 2 9 0.000694207 0.001162868 0.000903445 3 9 0.000529815 -0.002013969 0.001583929 4 8 0.001412147 -0.001847521 -0.000704136 5 1 -0.001739792 0.000236586 -0.000762739 6 7 -0.000841911 0.001582074 0.001463101 7 7 -0.000841684 -0.001742466 -0.000969489 8 7 -0.000345227 0.000644699 0.003349938 9 7 -0.000359618 -0.000582429 0.000576986 10 7 0.000215836 0.000058769 -0.000809271 11 6 0.001288179 0.000886434 -0.002317395 12 6 0.000401074 -0.000700162 -0.000724321 13 6 -0.000312142 -0.000336997 -0.001376291 14 6 0.000215517 0.002690871 -0.001360990 15 6 0.000465770 -0.000232183 0.001047841 16 6 -0.000575515 -0.000079608 0.000639746 17 6 -0.000661132 -0.000614761 -0.000760475 18 6 -0.000137125 0.000888060 -0.000301874 19 6 -0.001030827 -0.003295323 -0.000614388 20 6 0.001855545 0.000675934 0.000182257 21 6 -0.000064294 0.001124233 0.000675139 22 6 0.000986517 0.001697674 -0.000086760 23 6 0.000597770 0.000281763 0.002057501 24 6 -0.000655957 -0.000104660 -0.000740186 25 6 0.000139024 -0.000506862 -0.000318022 26 6 -0.000186957 0.000989817 0.000230452 27 6 0.000180328 0.000273938 -0.000882853 28 6 -0.000127340 0.000727632 0.000324472 29 6 0.000200586 -0.001178668 -0.000298636 30 6 -0.000027191 0.000143154 0.000220335 31 6 -0.000333080 -0.000348418 0.001275879 32 1 0.000102516 0.000096541 -0.000346564 33 1 -0.000146560 -0.000285143 0.000058611 34 1 0.000316255 -0.000140238 -0.000610843 35 1 0.000034664 0.000084742 -0.000015454 36 1 -0.000291353 0.000623660 -0.000381684 37 1 -0.000130081 0.000126177 0.000309678 38 1 0.000135057 -0.000349292 -0.000177879 39 1 -0.000074361 0.000046748 0.000361149 40 1 -0.000083382 0.000177840 0.000273132 41 1 0.000125567 -0.000137690 -0.000345665 42 1 -0.000323611 0.000920502 -0.000208313 43 1 -0.000062131 -0.000242759 0.000625673 ------------------------------------------------------------------- Cartesian Forces: Max 0.003349938 RMS 0.000914120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005313720 RMS 0.000902764 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -4.05D-04 DEPred=-1.17D-03 R= 3.45D-01 Trust test= 3.45D-01 RLast= 2.00D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00864 0.01134 0.01144 0.01195 Eigenvalues --- 0.01418 0.01509 0.01565 0.01598 0.01692 Eigenvalues --- 0.01697 0.01741 0.01796 0.01832 0.01962 Eigenvalues --- 0.02046 0.02078 0.02078 0.02088 0.02139 Eigenvalues --- 0.02147 0.02181 0.02181 0.02183 0.02208 Eigenvalues --- 0.02212 0.02215 0.02221 0.02256 0.02274 Eigenvalues --- 0.02294 0.02326 0.02451 0.02474 0.02525 Eigenvalues --- 0.02562 0.03221 0.04406 0.05488 0.06770 Eigenvalues --- 0.07255 0.07436 0.09410 0.10994 0.12790 Eigenvalues --- 0.15989 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16010 0.16126 Eigenvalues --- 0.16310 0.17084 0.19327 0.22002 0.22113 Eigenvalues --- 0.22201 0.22984 0.23475 0.23594 0.23698 Eigenvalues --- 0.23865 0.24087 0.24668 0.24971 0.24974 Eigenvalues --- 0.24985 0.24997 0.24999 0.25000 0.25335 Eigenvalues --- 0.26373 0.27125 0.27913 0.28262 0.34330 Eigenvalues --- 0.34436 0.34952 0.34962 0.35128 0.35302 Eigenvalues --- 0.35363 0.35378 0.35437 0.35522 0.35599 Eigenvalues --- 0.35758 0.35796 0.35827 0.35907 0.39077 Eigenvalues --- 0.39967 0.41033 0.41685 0.42422 0.42473 Eigenvalues --- 0.43765 0.44210 0.45099 0.45501 0.45815 Eigenvalues --- 0.46710 0.46732 0.46778 0.47363 0.48289 Eigenvalues --- 0.48356 0.50583 0.51665 0.52404 0.52466 Eigenvalues --- 0.53838 0.54123 0.54513 0.55764 0.57749 Eigenvalues --- 0.59642 0.63384 1.26817 RFO step: Lambda=-2.84229550D-04 EMin= 2.30439580D-03 Quartic linear search produced a step of -0.34339. Iteration 1 RMS(Cart)= 0.03661223 RMS(Int)= 0.00024133 Iteration 2 RMS(Cart)= 0.00046049 RMS(Int)= 0.00002003 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33665 0.00159 0.00429 -0.00029 0.00400 3.34065 R2 3.16920 0.00179 0.00815 -0.00336 0.00479 3.17399 R3 2.55028 -0.00158 -0.00439 0.00196 -0.00243 2.54785 R4 2.59619 0.00024 -0.00792 0.00730 -0.00063 2.59556 R5 1.82352 0.00168 0.00138 0.00100 0.00238 1.82590 R6 2.65150 0.00172 0.00455 -0.00219 0.00237 2.65387 R7 2.56749 -0.00041 0.00009 -0.00069 -0.00060 2.56689 R8 2.49643 0.00023 -0.00083 0.00006 -0.00077 2.49566 R9 2.55026 0.00131 0.00143 -0.00037 0.00106 2.55132 R10 2.49471 -0.00000 -0.00043 0.00033 -0.00010 2.49461 R11 2.54100 0.00043 0.00108 0.00013 0.00121 2.54220 R12 2.72486 -0.00070 -0.00151 0.00005 -0.00146 2.72340 R13 2.53695 0.00014 -0.00322 0.00313 -0.00009 2.53687 R14 2.52481 -0.00050 0.00354 -0.00345 0.00009 2.52490 R15 2.19658 -0.00077 -0.00017 -0.00030 -0.00046 2.19612 R16 2.04364 0.00037 0.00033 0.00018 0.00051 2.04415 R17 2.04072 0.00028 0.00037 0.00019 0.00055 2.04127 R18 2.92825 -0.00084 -0.00248 0.00080 -0.00168 2.92657 R19 2.05416 0.00078 0.00080 0.00065 0.00145 2.05561 R20 2.06344 0.00050 0.00056 0.00068 0.00123 2.06467 R21 2.96366 -0.00397 0.00127 -0.00988 -0.00862 2.95505 R22 2.78767 0.00177 -0.00091 0.00395 0.00304 2.79071 R23 2.64142 0.00041 -0.00039 0.00116 0.00080 2.64222 R24 2.64120 -0.00354 -0.00060 -0.00395 -0.00456 2.63664 R25 2.61872 0.00053 0.00072 0.00015 0.00091 2.61963 R26 2.04709 0.00014 0.00025 0.00005 0.00030 2.04740 R27 2.63716 -0.00019 0.00303 -0.00349 -0.00045 2.63671 R28 2.62301 -0.00081 -0.00775 0.00558 -0.00221 2.62080 R29 2.06074 0.00002 -0.00072 0.00066 -0.00006 2.06068 R30 2.59126 -0.00030 -0.00433 0.00346 -0.00092 2.59034 R31 2.60875 0.00078 0.00268 -0.00118 0.00150 2.61025 R32 2.05043 0.00056 0.00016 0.00050 0.00066 2.05109 R33 2.66012 -0.00062 -0.00597 0.00419 -0.00178 2.65834 R34 2.04429 0.00009 -0.00015 0.00033 0.00018 2.04446 R35 2.77885 -0.00021 0.00030 -0.00060 -0.00030 2.77855 R36 2.64810 -0.00038 -0.00007 -0.00057 -0.00064 2.64746 R37 2.64866 -0.00021 0.00033 -0.00088 -0.00055 2.64811 R38 2.61892 -0.00003 -0.00066 0.00076 0.00010 2.61903 R39 2.04823 0.00038 0.00057 0.00029 0.00086 2.04909 R40 2.64721 -0.00023 0.00046 -0.00099 -0.00053 2.64668 R41 2.04827 0.00025 0.00036 0.00020 0.00056 2.04884 R42 2.64919 -0.00026 -0.00016 -0.00036 -0.00052 2.64868 R43 2.70113 0.00036 -0.00021 0.00095 0.00074 2.70187 R44 2.61645 0.00017 -0.00024 0.00072 0.00047 2.61692 R45 2.04861 0.00023 0.00042 0.00007 0.00049 2.04910 R46 2.04827 0.00019 0.00012 0.00033 0.00045 2.04872 A1 1.55532 -0.00000 -0.00160 0.00233 0.00071 1.55603 A2 1.91591 -0.00101 -0.00377 -0.00198 -0.00575 1.91016 A3 1.78260 0.00182 0.00310 -0.00007 0.00302 1.78563 A4 1.78053 0.00188 0.00346 -0.00005 0.00340 1.78393 A5 1.92001 -0.00137 -0.00240 -0.00010 -0.00250 1.91751 A6 2.11442 0.00020 -0.00072 0.00006 -0.00066 2.11376 A7 2.24819 0.00116 0.00296 0.00003 0.00300 2.25119 A8 1.95486 0.00090 -0.00017 0.00284 0.00267 1.95753 A9 2.01590 -0.00201 -0.00375 0.00019 -0.00358 2.01232 A10 2.14894 0.00094 0.00161 -0.00002 0.00158 2.15053 A11 2.11827 0.00107 0.00216 -0.00010 0.00206 2.12033 A12 1.92571 -0.00033 -0.00040 0.00006 -0.00035 1.92536 A13 2.21744 0.00008 0.00038 -0.00098 -0.00060 2.21684 A14 2.14002 0.00025 0.00003 0.00093 0.00096 2.14098 A15 1.95250 0.00020 0.00135 -0.00002 0.00132 1.95382 A16 1.88123 -0.00019 -0.00072 -0.00257 -0.00329 1.87794 A17 1.90456 0.00040 0.00236 0.00198 0.00434 1.90890 A18 1.92727 -0.00046 -0.00153 -0.00290 -0.00443 1.92284 A19 1.88628 -0.00018 -0.00125 0.00163 0.00037 1.88665 A20 1.91182 0.00024 -0.00018 0.00199 0.00182 1.91364 A21 1.83272 0.00042 0.00108 0.00367 0.00479 1.83750 A22 1.95790 -0.00011 -0.00273 0.00138 -0.00132 1.95658 A23 1.95333 0.00141 0.00311 0.00579 0.00893 1.96226 A24 1.93755 -0.00059 -0.00407 -0.00263 -0.00672 1.93083 A25 1.93275 -0.00036 0.00460 -0.00524 -0.00066 1.93209 A26 1.85164 -0.00076 -0.00199 -0.00309 -0.00511 1.84653 A27 2.08104 0.00392 0.00249 0.00582 0.00830 2.08934 A28 2.14443 -0.00531 -0.00737 -0.00434 -0.01172 2.13271 A29 2.05676 0.00138 0.00456 -0.00150 0.00311 2.05987 A30 2.07261 -0.00085 0.00272 -0.00377 -0.00093 2.07168 A31 2.13634 0.00067 -0.00211 0.00361 0.00147 2.13781 A32 2.07347 0.00016 -0.00099 0.00011 -0.00092 2.07255 A33 2.06162 0.00059 0.00172 -0.00006 0.00162 2.06324 A34 2.09193 -0.00042 0.00057 -0.00206 -0.00153 2.09040 A35 2.12856 -0.00017 -0.00230 0.00203 -0.00019 2.12837 A36 2.08740 -0.00074 -0.01067 0.00741 -0.00326 2.08414 A37 2.05543 0.00045 0.00619 -0.00423 0.00198 2.05741 A38 2.13931 0.00028 0.00426 -0.00311 0.00117 2.14048 A39 2.05605 0.00130 0.02181 -0.01533 0.00638 2.06243 A40 2.04791 -0.00280 0.00578 -0.01016 -0.00437 2.04354 A41 2.07313 0.00376 0.01107 -0.00113 0.00995 2.08308 A42 2.16118 -0.00094 -0.01679 0.01156 -0.00529 2.15588 A43 2.22461 0.00281 0.00273 0.00405 0.00677 2.23138 A44 2.04532 -0.00177 0.00001 -0.00444 -0.00443 2.04089 A45 2.01326 -0.00105 -0.00274 0.00040 -0.00235 2.01091 A46 1.96999 -0.00092 0.00043 -0.00330 -0.00288 1.96711 A47 2.18780 0.00187 0.00038 0.00393 0.00431 2.19212 A48 2.12363 -0.00093 -0.00072 -0.00038 -0.00111 2.12252 A49 1.95149 -0.00037 -0.00096 -0.00040 -0.00138 1.95012 A50 2.09620 0.00054 0.00056 0.00175 0.00231 2.09852 A51 2.23548 -0.00017 0.00036 -0.00133 -0.00097 2.23452 A52 1.99301 0.00039 0.00230 -0.00136 0.00093 1.99394 A53 2.10342 -0.00050 -0.00327 0.00175 -0.00152 2.10190 A54 2.18665 0.00011 0.00100 -0.00035 0.00065 2.18730 A55 2.11923 0.00053 0.00062 0.00132 0.00194 2.12117 A56 2.08050 -0.00021 0.00046 -0.00111 -0.00065 2.07985 A57 2.08345 -0.00033 -0.00108 -0.00021 -0.00129 2.08217 A58 2.10320 0.00023 0.00070 0.00015 0.00085 2.10405 A59 2.11102 -0.00026 -0.00121 -0.00007 -0.00127 2.10975 A60 2.06894 0.00003 0.00051 -0.00008 0.00042 2.06937 A61 2.08742 0.00031 0.00064 0.00041 0.00104 2.08847 A62 2.09811 0.00012 0.00046 0.00056 0.00101 2.09912 A63 2.09766 -0.00044 -0.00110 -0.00096 -0.00206 2.09560 A64 2.10113 -0.00064 -0.00145 -0.00085 -0.00231 2.09882 A65 2.09103 0.00009 0.00033 0.00020 0.00054 2.09157 A66 2.09103 0.00054 0.00112 0.00065 0.00177 2.09279 A67 2.08580 0.00045 0.00098 0.00073 0.00172 2.08751 A68 2.09730 -0.00048 -0.00114 -0.00105 -0.00218 2.09511 A69 2.10009 0.00003 0.00015 0.00031 0.00047 2.10056 A70 2.10536 -0.00003 0.00021 -0.00023 -0.00002 2.10535 A71 2.08226 -0.00034 -0.00142 -0.00043 -0.00185 2.08041 A72 2.09556 0.00036 0.00121 0.00065 0.00187 2.09743 A73 3.13405 0.00072 0.00406 0.01982 0.02387 3.15792 A74 3.14078 0.00004 0.00027 0.00095 0.00122 3.14200 D1 0.00470 -0.00045 -0.00550 -0.00832 -0.01382 -0.00913 D2 3.08312 -0.00029 -0.00390 -0.00390 -0.00779 3.07533 D3 -0.01078 0.00049 0.00588 0.00894 0.01484 0.00406 D4 3.13456 0.00008 -0.00068 0.00326 0.00257 3.13713 D5 -2.90116 0.00078 0.00129 0.01728 0.01858 -2.88257 D6 -0.79494 0.00027 -0.00445 0.01717 0.01272 -0.78222 D7 1.28413 0.00019 -0.00673 0.01817 0.01143 1.29556 D8 0.00693 -0.00036 -0.00234 -0.00560 -0.00794 -0.00101 D9 3.13627 0.00000 -0.00045 0.00130 0.00086 3.13713 D10 -0.00610 0.00013 0.00046 0.00184 0.00230 -0.00381 D11 3.14024 0.00003 -0.00042 0.00027 -0.00014 3.14010 D12 0.00054 -0.00031 -0.00265 -0.00519 -0.00784 -0.00729 D13 -3.10782 -0.00022 0.00130 -0.00493 -0.00361 -3.11144 D14 -0.00474 0.00042 0.00314 0.00678 0.00992 0.00518 D15 -3.13431 0.00007 0.00128 0.00001 0.00129 -3.13302 D16 0.00376 0.00011 0.00141 0.00216 0.00357 0.00734 D17 3.14085 0.00020 0.00224 0.00364 0.00588 -3.13645 D18 3.10886 -0.00002 -0.00306 0.00187 -0.00118 3.10768 D19 -0.03724 0.00007 -0.00223 0.00336 0.00113 -0.03611 D20 1.79027 -0.00040 -0.00311 -0.00677 -0.00987 1.78040 D21 -0.33168 0.00017 -0.00157 -0.00143 -0.00299 -0.33467 D22 -2.40653 -0.00024 -0.00226 -0.00345 -0.00570 -2.41224 D23 -1.31125 -0.00024 0.00183 -0.00645 -0.00462 -1.31587 D24 2.84998 0.00033 0.00337 -0.00111 0.00225 2.85224 D25 0.77513 -0.00008 0.00268 -0.00313 -0.00045 0.77467 D26 0.00311 0.00027 0.00348 0.00523 0.00869 0.01180 D27 -3.07795 0.00001 0.00190 0.00081 0.00271 -3.07524 D28 -0.01159 0.00010 0.00108 0.00172 0.00278 -0.00881 D29 -3.13836 -0.00006 -0.00139 -0.00109 -0.00249 -3.14085 D30 1.14203 -0.00031 0.00119 0.00696 0.00815 1.15018 D31 -0.97757 -0.00011 0.00602 0.00448 0.01051 -0.96706 D32 -3.02966 0.00144 0.00817 0.01327 0.02143 -3.00824 D33 -3.04595 -0.00072 0.00014 0.00173 0.00187 -3.04408 D34 1.11764 -0.00052 0.00496 -0.00075 0.00423 1.12187 D35 -0.93445 0.00102 0.00711 0.00804 0.01515 -0.91931 D36 -0.95507 -0.00081 -0.00173 0.00345 0.00172 -0.95335 D37 -3.07467 -0.00061 0.00309 0.00098 0.00407 -3.07059 D38 1.15642 0.00094 0.00524 0.00977 0.01499 1.17141 D39 -0.04439 0.00024 0.01325 0.00466 0.01790 -0.02649 D40 -3.13799 0.00032 0.01975 0.00516 0.02492 -3.11307 D41 2.00007 0.00032 0.01026 0.00843 0.01867 2.01874 D42 -1.09352 0.00039 0.01676 0.00892 0.02569 -1.06783 D43 -2.18223 -0.00092 0.01235 -0.00127 0.01107 -2.17116 D44 1.00736 -0.00085 0.01885 -0.00078 0.01809 1.02545 D45 0.09495 0.00055 0.00734 0.00656 0.01389 0.10884 D46 -3.04688 0.00062 0.00915 0.00912 0.01826 -3.02862 D47 -1.94351 -0.00063 0.00094 0.00171 0.00267 -1.94084 D48 1.19785 -0.00056 0.00276 0.00428 0.00704 1.20489 D49 2.23568 0.00075 0.00452 0.00970 0.01421 2.24989 D50 -0.90615 0.00082 0.00633 0.01226 0.01858 -0.88757 D51 -3.11511 0.00018 0.00225 0.00248 0.00476 -3.11035 D52 -0.01592 -0.00015 -0.00608 0.00115 -0.00491 -0.02083 D53 -0.01911 -0.00009 -0.00438 0.00192 -0.00238 -0.02150 D54 3.08008 -0.00041 -0.01271 0.00058 -0.01206 3.06802 D55 0.06762 -0.00051 -0.00137 -0.00961 -0.01095 0.05668 D56 -3.12212 0.00009 0.00014 -0.00292 -0.00274 -3.12486 D57 -3.02660 -0.00051 0.00511 -0.00931 -0.00419 -3.03079 D58 0.06685 0.00009 0.00662 -0.00263 0.00402 0.07087 D59 3.13622 -0.00002 -0.00211 0.00450 0.00243 3.13865 D60 -0.05537 0.00001 -0.00219 0.00235 0.00023 -0.05514 D61 0.03547 0.00028 0.00596 0.00569 0.01168 0.04715 D62 3.12707 0.00031 0.00588 0.00355 0.00948 3.13655 D63 -3.10642 -0.00000 0.00509 -0.00727 -0.00213 -3.10855 D64 0.08296 0.00003 0.00936 -0.00891 0.00048 0.08344 D65 0.08601 -0.00006 0.00514 -0.00515 0.00002 0.08603 D66 -3.00779 -0.00004 0.00941 -0.00678 0.00263 -3.00517 D67 -0.03884 0.00006 -0.00260 0.00414 0.00153 -0.03731 D68 3.05258 0.00004 -0.00705 0.00584 -0.00119 3.05139 D69 3.05551 0.00036 -0.00180 0.00616 0.00441 3.05992 D70 -0.03728 -0.00008 -0.00319 -0.00039 -0.00360 -0.04088 D71 0.08543 0.00003 -0.00025 0.00055 0.00031 0.08574 D72 -3.12456 0.00021 0.00153 0.00527 0.00680 -3.11775 D73 -3.05593 -0.00004 -0.00203 -0.00197 -0.00400 -3.05993 D74 0.01727 0.00014 -0.00025 0.00275 0.00250 0.01977 D75 0.01529 -0.00046 -0.00537 -0.00821 -0.01357 0.00172 D76 3.14124 -0.00029 -0.00279 -0.00522 -0.00801 3.13323 D77 -3.13042 -0.00001 0.00184 -0.00195 -0.00011 -3.13053 D78 -0.00447 0.00016 0.00442 0.00104 0.00545 0.00098 D79 -3.06237 0.00008 0.00479 -0.00182 0.00297 -3.05940 D80 0.07901 0.00007 0.00464 -0.00212 0.00253 0.08154 D81 0.09579 -0.00010 0.00203 -0.00496 -0.00293 0.09286 D82 -3.04602 -0.00011 0.00188 -0.00525 -0.00337 -3.04939 D83 -3.13967 0.00001 0.00037 0.00002 0.00039 -3.13928 D84 0.00780 0.00003 0.00097 -0.00002 0.00095 0.00875 D85 0.00214 0.00003 0.00051 0.00032 0.00083 0.00296 D86 -3.13358 0.00004 0.00111 0.00028 0.00139 -3.13219 D87 3.14003 -0.00001 -0.00027 -0.00023 -0.00050 3.13953 D88 0.00005 -0.00001 -0.00056 0.00011 -0.00045 -0.00040 D89 -0.00177 -0.00003 -0.00041 -0.00051 -0.00093 -0.00270 D90 3.14143 -0.00002 -0.00070 -0.00017 -0.00088 3.14056 D91 -0.00101 -0.00000 -0.00021 0.00013 -0.00008 -0.00109 D92 -3.14075 0.00000 0.00009 -0.00000 0.00008 -3.14067 D93 3.13485 -0.00002 -0.00080 0.00017 -0.00063 3.13421 D94 -0.00489 -0.00001 -0.00051 0.00004 -0.00047 -0.00536 D95 -0.00051 -0.00002 -0.00020 -0.00038 -0.00058 -0.00109 D96 -3.14153 -0.00001 -0.00005 -0.00028 -0.00033 3.14132 D97 3.13923 -0.00002 -0.00049 -0.00025 -0.00074 3.13849 D98 -0.00179 -0.00002 -0.00034 -0.00015 -0.00049 -0.00228 D99 0.00087 0.00002 0.00030 0.00019 0.00049 0.00136 D100 -3.14157 0.00001 0.00022 0.00017 0.00039 -3.14118 D101 -3.14129 0.00001 0.00015 0.00009 0.00024 -3.14106 D102 -0.00054 0.00001 0.00006 0.00008 0.00014 -0.00040 D103 0.00028 0.00001 0.00001 0.00026 0.00027 0.00056 D104 3.14025 0.00000 0.00030 -0.00008 0.00022 3.14047 D105 -3.14046 0.00001 0.00010 0.00028 0.00037 -3.14009 D106 -0.00050 0.00001 0.00039 -0.00007 0.00032 -0.00018 Item Value Threshold Converged? Maximum Force 0.005314 0.000002 NO RMS Force 0.000903 0.000001 NO Maximum Displacement 0.154102 0.000006 NO RMS Displacement 0.036613 0.000004 NO Predicted change in Energy=-2.930291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.192176 5.347381 7.729517 2 9 0 -0.358890 7.441011 1.468468 3 9 0 2.983143 10.141482 4.799350 4 8 0 2.712719 5.918013 5.033084 5 1 0 1.767180 5.727418 4.976378 6 7 0 5.160079 6.096520 1.627815 7 7 0 4.910957 8.153055 2.538209 8 7 0 4.742969 7.194420 3.473928 9 7 0 1.873486 7.719645 8.744540 10 7 0 -0.098752 9.169557 15.937186 11 6 0 5.161823 7.443638 1.453574 12 6 0 4.888994 5.979482 2.915027 13 6 0 4.407341 7.532242 4.834141 14 6 0 2.904753 7.305602 5.132899 15 6 0 2.015887 8.097103 4.118632 16 6 0 1.186068 7.401118 3.234339 17 6 0 0.435315 8.122151 2.318825 18 6 0 0.435919 9.517299 2.299211 19 6 0 1.284647 10.210030 3.149614 20 6 0 2.064573 9.487646 4.014963 21 6 0 2.553450 7.828408 6.468613 22 6 0 2.196293 7.109890 7.592944 23 6 0 1.767642 5.498630 9.347527 24 6 0 1.638773 6.846668 9.728427 25 6 0 1.268578 7.319168 11.070670 26 6 0 1.112363 6.431065 12.142868 27 6 0 0.760239 6.898403 13.399214 28 6 0 0.560485 8.270403 13.597433 29 6 0 0.716697 9.167918 12.532256 30 6 0 1.068436 8.690082 11.280989 31 6 0 0.196811 8.756632 14.891866 32 1 0 5.356415 7.917665 0.500920 33 1 0 4.791748 5.062992 3.478419 34 1 0 1.143321 6.318895 3.206092 35 1 0 -0.274482 10.018338 1.640878 36 1 0 2.570645 8.906299 6.594814 37 1 0 1.620241 4.616865 9.956816 38 1 0 1.269409 5.366302 12.010979 39 1 0 0.641411 6.207124 14.225953 40 1 0 0.561568 10.229491 12.689681 41 1 0 1.190702 9.375977 10.450356 42 1 0 4.666641 8.577556 4.986954 43 1 0 4.987231 6.906413 5.516627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.077567 0.000000 3 F 5.674056 5.436590 0.000000 4 O 2.804877 4.945785 4.238568 0.000000 5 H 2.811552 4.445448 4.581907 0.966223 0.000000 6 N 6.826450 5.682612 5.582061 4.197296 4.781305 7 N 6.497173 5.424265 3.575342 4.006503 4.659584 8 N 5.294160 5.487408 3.679525 2.860436 3.642083 9 N 2.599898 7.615928 4.760374 4.210119 4.263721 10 N 9.339336 14.573927 11.597159 11.720766 11.639129 11 C 7.252624 5.520734 4.818633 4.597666 5.184512 12 C 5.554429 5.636390 4.950271 3.037452 3.749457 13 C 4.250150 5.835498 2.972824 2.348842 3.201261 14 C 3.329387 4.908946 2.856504 1.404366 1.951727 15 C 4.542085 3.618479 2.361874 2.463784 2.532389 16 C 5.043482 2.346654 3.631575 2.786709 2.484686 17 C 6.329415 1.348265 4.089271 4.172768 3.817224 18 C 7.068300 2.373358 3.623348 5.060903 4.827285 19 C 6.741252 3.632483 2.368801 4.899823 4.864537 20 C 5.563810 4.067742 1.373512 3.768149 3.892567 21 C 2.806402 5.799419 2.884682 2.394937 2.694281 22 C 1.767797 6.644382 4.196886 2.870567 2.990282 23 C 1.679602 8.388955 6.612067 4.436606 4.377133 24 C 2.559249 8.518851 6.079386 4.905304 4.883767 25 C 3.988017 9.739907 7.087641 6.364058 6.318439 26 C 4.670978 10.822541 8.437670 7.305710 7.230663 27 C 6.049924 11.995398 9.456032 8.646703 8.563253 28 C 6.755657 12.192002 9.315389 9.138595 9.068929 29 C 6.311881 11.249289 8.116800 8.413297 8.368503 30 C 5.004937 9.994148 6.912620 7.030246 7.000981 31 C 8.179469 13.499159 10.561266 10.563292 10.486139 32 H 8.298878 5.816190 5.390202 5.615002 6.140808 33 H 4.991040 6.018634 5.550403 2.733204 3.439964 34 H 4.743976 2.556388 4.531621 2.441642 1.967983 35 H 8.060631 2.584466 4.539079 6.102712 5.805682 36 H 3.754555 6.083476 2.218000 3.374766 3.656526 37 H 2.412804 9.162140 7.679736 5.208611 5.104868 38 H 4.379815 10.867397 8.817417 7.146926 7.061430 39 H 6.734071 12.855991 10.479682 9.427765 9.330172 40 H 7.148224 11.599073 8.254036 9.046534 9.012059 41 H 4.963416 9.317706 5.977685 6.604612 6.603692 42 H 4.907001 6.239186 2.305477 3.300471 4.065744 43 H 3.890989 6.727139 3.872534 2.526688 3.471401 6 7 8 9 10 6 N 0.000000 7 N 2.262789 0.000000 8 N 2.188036 1.350101 0.000000 9 N 8.005248 6.923339 6.024047 0.000000 10 N 15.551751 14.340957 13.515776 7.597771 0.000000 11 C 1.358340 1.320091 2.078312 8.002970 15.505723 12 C 1.320644 2.206103 1.345276 6.790042 14.304922 13 C 3.592831 2.431119 1.441162 4.663342 12.093936 14 C 4.339814 3.387543 2.478625 3.778742 11.367849 15 C 4.482460 3.298833 2.944054 4.643466 12.054048 16 C 4.480587 3.863264 3.570948 5.562043 12.889549 17 C 5.186914 4.481123 4.555308 6.596981 13.669017 18 C 5.871132 4.684469 5.032535 6.844006 13.652880 19 C 5.852847 4.213679 4.599899 6.152394 12.904200 20 C 5.174976 3.473304 3.567269 5.052845 12.121079 21 C 5.764311 4.594705 3.763518 2.377819 9.924047 22 C 6.737486 5.831633 4.843448 1.342452 8.895832 23 C 8.453405 7.955703 6.799076 2.303845 7.770632 24 C 8.864662 8.007064 6.991116 1.336118 6.852992 25 C 10.286212 9.314784 8.354486 2.436633 5.382983 26 C 11.272190 10.471105 9.429450 3.713271 4.833527 27 C 12.592356 11.694616 10.698647 4.855898 3.512451 28 C 13.005913 11.884730 11.006191 5.057457 2.591817 29 C 12.168975 10.885897 10.107366 4.216924 3.501215 30 C 10.800549 9.565018 8.757248 2.832565 4.824147 31 C 14.409902 13.236326 12.388598 6.455711 1.162135 32 H 2.150584 2.098663 3.120605 8.951384 16.419634 33 H 2.151414 3.232134 2.131991 6.580736 14.000062 34 H 4.321430 4.243265 3.714263 5.759309 13.105333 35 H 6.701887 5.583303 6.042301 7.769155 14.322560 36 H 6.266667 4.743468 4.170066 2.552548 9.719819 37 H 9.170173 8.852636 7.643497 3.340806 7.710173 38 H 11.112184 10.524269 9.396216 4.070965 5.634866 39 H 13.384456 12.594405 11.550046 5.818214 3.500309 40 H 12.672515 11.237490 10.565315 4.856398 3.479334 41 H 10.215088 8.828245 8.127013 2.473750 5.640088 42 H 4.205096 2.497247 2.051374 4.759956 11.956881 43 H 3.976011 3.229691 2.077313 4.558089 11.814274 11 12 13 14 15 11 C 0.000000 12 C 2.086632 0.000000 13 C 3.464870 2.515164 0.000000 14 C 4.318663 3.258030 1.548674 0.000000 15 C 4.174502 3.766659 2.559310 1.563743 0.000000 16 C 4.356554 3.979280 3.599050 2.562720 1.398203 17 C 4.852723 4.978126 4.738333 3.831956 2.395442 18 C 5.229660 5.720599 5.112583 4.360794 2.797060 19 C 5.055885 5.562723 4.445154 3.872191 2.436836 20 C 4.509063 4.636208 3.159623 2.591717 1.395252 21 C 5.665887 4.636946 2.489202 1.476778 2.425610 22 C 6.826245 5.514650 3.560633 2.567497 3.616350 23 C 8.810109 7.165969 5.610191 4.724538 5.844231 24 C 9.013404 7.598576 5.664716 4.788758 5.759827 25 C 10.376001 9.023119 6.985094 6.159089 7.035232 26 C 11.475384 9.980977 8.092402 7.288151 8.245023 27 C 12.742431 11.305273 9.330787 8.549662 9.441544 28 C 13.012654 11.751514 9.598878 8.835993 9.591449 29 C 12.061073 10.957430 8.692368 7.937650 8.580421 30 C 10.718560 9.588187 7.351920 6.564134 7.249045 31 C 14.386209 13.159552 10.972034 10.231123 10.945620 32 H 1.081720 3.130966 4.452650 5.276409 4.927389 33 H 3.147130 1.080195 2.843052 3.365613 4.161863 34 H 4.526006 3.772266 3.844032 2.790845 2.180854 35 H 6.018105 6.678121 6.188462 5.446162 3.882808 36 H 5.940197 5.242312 2.891618 2.193412 2.663463 37 H 9.635277 7.882147 6.519904 5.670048 6.808303 38 H 11.442247 9.808860 8.126803 7.330977 8.384728 39 H 13.605027 12.084321 10.205112 9.434670 10.373965 40 H 12.456863 11.503610 9.152849 8.434726 8.951258 41 H 10.022267 9.055094 6.729636 5.958169 6.512080 42 H 3.743761 3.330511 1.087781 2.177938 2.830426 43 H 4.102133 2.763543 1.092576 2.154835 3.492995 16 17 18 19 20 16 C 0.000000 17 C 1.386248 0.000000 18 C 2.432161 1.395287 0.000000 19 C 2.811918 2.402252 1.386867 0.000000 20 C 2.394733 2.719549 2.365840 1.370749 0.000000 21 C 3.537350 4.668353 4.971942 4.277586 3.002078 22 C 4.483616 5.651730 6.076030 5.494102 4.298026 23 C 6.428745 7.619751 8.222040 7.800302 6.666083 24 C 6.533417 7.614287 7.985761 7.397188 6.308704 25 C 7.837194 8.828018 9.080947 8.432110 7.424211 26 C 8.961492 9.991496 10.338278 9.756479 8.735687 27 C 10.186204 11.152495 11.409376 10.784071 9.821896 28 C 10.418288 11.280276 11.367501 10.650985 9.775873 29 C 9.475925 10.270685 10.242857 9.457407 8.629211 30 C 8.150083 9.002431 9.041941 8.275038 7.377230 31 C 11.777691 12.591299 12.617874 11.881761 11.060287 32 H 5.013003 5.250126 5.477587 5.371202 5.064539 33 H 4.304339 5.448084 6.340712 6.236976 5.225220 34 H 1.083435 2.130785 3.398917 3.894110 3.397641 35 H 3.394432 2.135170 1.090465 2.178053 3.374773 36 H 3.933882 4.843409 4.835554 3.901655 2.692528 37 H 7.289188 8.487047 9.168194 8.816695 7.695944 38 H 9.009819 10.110800 10.594523 10.098799 9.030728 39 H 11.069682 12.061903 12.379283 11.795012 10.819036 40 H 9.889045 10.583548 10.415607 9.567451 8.835163 41 H 7.481377 8.262233 8.187236 7.348831 6.495414 42 H 4.070633 5.022990 5.099616 4.180750 2.922976 43 H 4.461212 5.694198 6.154911 5.497796 4.178479 21 22 23 24 25 21 C 0.000000 22 C 1.381286 0.000000 23 C 3.785962 2.420426 0.000000 24 C 3.525171 2.222701 1.406733 0.000000 25 C 4.805117 3.605417 2.555903 1.470346 0.000000 26 C 6.018843 4.726258 3.018734 2.505865 1.400977 27 C 7.218985 5.984960 4.403452 3.774808 2.420241 28 C 7.415345 6.330603 5.215520 4.261330 2.791195 29 C 6.475779 5.551710 4.970981 3.754981 2.420471 30 C 5.109472 4.167822 3.796383 2.476673 1.401320 31 C 8.795825 7.744930 6.619802 5.691074 4.220963 32 H 6.593780 7.806131 9.848527 10.005737 11.348490 33 H 4.647447 5.277830 6.616753 7.223942 8.668641 34 H 3.861494 4.580272 6.227346 6.562383 7.928923 35 H 6.008329 7.070424 9.164632 8.895419 9.929126 36 H 1.085390 2.088897 4.453589 3.863935 4.924191 37 H 4.832436 3.483518 1.081882 2.241545 2.943939 38 H 6.199077 4.839240 2.712881 2.745535 2.167456 39 H 8.152348 6.872368 5.056619 4.650966 3.403790 40 H 6.959489 6.195237 5.916557 4.623082 3.404562 41 H 4.484008 3.783010 4.072212 2.668211 2.149725 42 H 2.687399 3.879156 6.074420 5.886045 7.081100 43 H 2.771216 3.484513 5.198403 5.380984 6.696726 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.409043 1.400563 0.000000 29 C 2.792586 2.429858 1.401619 0.000000 30 C 2.418248 2.791412 2.408331 1.384817 0.000000 31 C 3.715304 2.449179 1.429768 2.450958 3.715184 32 H 12.480261 13.730612 13.951488 12.955430 11.627264 33 H 9.512212 10.864804 11.427401 10.743762 9.375443 34 H 8.937533 10.216766 10.589053 9.760956 8.416180 35 H 11.184081 12.209141 12.112458 10.969402 9.823412 36 H 6.247741 7.321822 7.313123 6.225655 4.925811 37 H 2.885843 4.218427 5.265502 5.306728 4.318451 38 H 1.084334 2.129268 3.384259 3.876790 3.408928 39 H 2.147368 1.084197 2.158403 3.411828 3.875596 40 H 3.876908 3.411606 2.159175 1.084337 2.147349 41 H 3.397534 3.875491 3.394636 2.145292 1.084136 42 H 8.273296 9.425797 9.544381 8.537106 7.250836 43 H 7.690749 8.944423 9.314288 8.518856 7.194880 31 32 33 34 35 31 C 0.000000 32 H 15.310934 0.000000 33 H 12.846135 4.163353 0.000000 34 H 11.974797 5.255872 3.868136 0.000000 35 H 13.319261 6.117135 7.321114 4.259805 0.000000 36 H 8.631255 6.772995 5.423673 4.496149 5.820040 37 H 6.596859 10.689632 7.226832 6.978297 10.095579 38 H 4.576496 12.477762 9.235987 8.857165 11.470137 39 H 2.672283 14.612794 11.577729 11.031851 13.181363 40 H 2.674318 13.300413 11.376928 10.274710 11.082401 41 H 4.593301 10.884444 8.954176 7.863037 8.953564 42 H 10.868244 4.586474 3.826681 4.548275 6.138956 43 H 10.689553 5.129936 2.755124 4.523206 7.238172 36 37 38 39 40 36 H 0.000000 37 H 5.532230 0.000000 38 H 6.599973 2.214572 0.000000 39 H 8.321164 4.659675 2.451015 0.000000 40 H 6.552452 6.331738 4.961077 4.306499 0.000000 41 H 4.121898 4.803876 4.303398 4.959685 2.477675 42 H 2.662046 7.047492 8.437433 10.352803 8.883272 43 H 3.316914 6.024444 7.640076 9.758458 9.059914 41 42 43 41 H 0.000000 42 H 6.524446 0.000000 43 H 6.697317 1.782147 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3160808 0.0584774 0.0553319 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2804.8832433771 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= -0.020769 0.004502 0.002085 Rot= 1.000000 -0.000012 0.000165 0.000955 Ang= -0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2300 1536. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2908 231. Error on total polarization charges = 0.01017 SCF Done: E(RPBE1PBE) = -1753.10328115 A.U. after 12 cycles NFock= 12 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 0.000372720 -0.000609752 -0.000977101 2 9 0.000453906 0.000476588 0.000414214 3 9 -0.000193854 -0.000106805 0.000566618 4 8 0.000289155 -0.000872129 0.000741450 5 1 -0.000256257 0.000080079 0.000076403 6 7 0.000132086 0.000453446 0.000788267 7 7 0.000595852 -0.000586719 -0.000254213 8 7 -0.000489321 -0.000125722 0.001305934 9 7 0.000097354 -0.000010184 0.000273245 10 7 0.000041059 -0.000667674 0.000055221 11 6 -0.000427571 0.000424503 -0.000975800 12 6 0.000125769 -0.000291003 -0.000430021 13 6 0.000280326 0.000052518 -0.000480524 14 6 0.000458532 0.001351535 -0.001142420 15 6 -0.000150769 -0.000961815 0.000275876 16 6 -0.000124575 0.000206605 0.000322905 17 6 -0.000431374 -0.000622456 -0.000155825 18 6 0.000088827 0.000783474 0.000050053 19 6 -0.000049990 -0.001254961 -0.000100304 20 6 -0.000007031 0.000818709 -0.000372514 21 6 -0.000403058 0.000010797 0.000620312 22 6 -0.000300780 0.000602434 0.000120454 23 6 -0.000266119 0.000243782 0.000369816 24 6 0.000237046 -0.000036428 -0.000639695 25 6 0.000092913 -0.000315451 -0.000041822 26 6 -0.000108130 0.000208438 0.000213936 27 6 0.000142897 -0.000116510 -0.000570497 28 6 -0.000072920 -0.000493570 0.000500510 29 6 0.000072436 -0.000204976 -0.000227929 30 6 -0.000122161 0.000367911 0.000329043 31 6 -0.000024188 0.001335024 -0.000320602 32 1 0.000049240 0.000036773 -0.000082723 33 1 -0.000044248 -0.000082278 0.000056757 34 1 0.000031107 -0.000075097 -0.000345412 35 1 0.000060562 0.000040015 0.000015325 36 1 0.000028790 0.000147565 -0.000077223 37 1 -0.000043243 0.000065976 0.000053402 38 1 0.000026706 -0.000108165 -0.000049451 39 1 -0.000009636 -0.000021493 0.000066608 40 1 -0.000021671 0.000083971 0.000063377 41 1 0.000032725 -0.000049600 -0.000039695 42 1 -0.000064607 -0.000038971 0.000000957 43 1 -0.000098501 -0.000138380 0.000003087 ------------------------------------------------------------------- Cartesian Forces: Max 0.001351535 RMS 0.000425911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001408108 RMS 0.000298972 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -2.61D-04 DEPred=-2.93D-04 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 9.50D-02 DXNew= 4.2426D-01 2.8508D-01 Trust test= 8.91D-01 RLast= 9.50D-02 DXMaxT set to 2.85D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00232 0.00816 0.01137 0.01146 0.01194 Eigenvalues --- 0.01400 0.01446 0.01560 0.01582 0.01692 Eigenvalues --- 0.01721 0.01796 0.01831 0.01934 0.02039 Eigenvalues --- 0.02063 0.02078 0.02078 0.02106 0.02139 Eigenvalues --- 0.02147 0.02167 0.02181 0.02181 0.02211 Eigenvalues --- 0.02212 0.02213 0.02215 0.02255 0.02295 Eigenvalues --- 0.02322 0.02370 0.02452 0.02504 0.02525 Eigenvalues --- 0.02610 0.03548 0.04527 0.05489 0.06767 Eigenvalues --- 0.07271 0.08210 0.09395 0.11716 0.12807 Eigenvalues --- 0.15977 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16090 Eigenvalues --- 0.16173 0.17022 0.19228 0.22000 0.22054 Eigenvalues --- 0.22885 0.23010 0.23475 0.23585 0.23747 Eigenvalues --- 0.23830 0.23950 0.24546 0.24943 0.24972 Eigenvalues --- 0.24977 0.24995 0.24999 0.24999 0.25716 Eigenvalues --- 0.27013 0.27624 0.28091 0.28939 0.34333 Eigenvalues --- 0.34553 0.34670 0.34952 0.34993 0.35300 Eigenvalues --- 0.35361 0.35379 0.35437 0.35512 0.35597 Eigenvalues --- 0.35627 0.35791 0.35797 0.35878 0.37069 Eigenvalues --- 0.39915 0.41023 0.41691 0.42460 0.42645 Eigenvalues --- 0.43700 0.44192 0.44632 0.45495 0.45763 Eigenvalues --- 0.46338 0.46713 0.46767 0.46855 0.48258 Eigenvalues --- 0.48615 0.49421 0.51658 0.52022 0.52496 Eigenvalues --- 0.53520 0.54082 0.54391 0.55861 0.57375 Eigenvalues --- 0.59556 0.63211 1.26750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.35429025D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.86036 0.13964 Iteration 1 RMS(Cart)= 0.01161827 RMS(Int)= 0.00018716 Iteration 2 RMS(Cart)= 0.00019378 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34065 0.00032 -0.00056 0.00231 0.00175 3.34241 R2 3.17399 0.00041 -0.00067 0.00215 0.00148 3.17547 R3 2.54785 -0.00077 0.00034 -0.00157 -0.00123 2.54663 R4 2.59556 0.00014 0.00009 0.00091 0.00100 2.59656 R5 1.82590 0.00023 -0.00033 0.00130 0.00096 1.82686 R6 2.65387 0.00072 -0.00033 0.00183 0.00150 2.65537 R7 2.56689 -0.00004 0.00008 -0.00035 -0.00026 2.56663 R8 2.49566 -0.00007 0.00011 -0.00025 -0.00014 2.49552 R9 2.55132 0.00048 -0.00015 0.00107 0.00092 2.55224 R10 2.49461 -0.00006 0.00001 -0.00006 -0.00005 2.49456 R11 2.54220 0.00017 -0.00017 0.00060 0.00044 2.54264 R12 2.72340 -0.00036 0.00020 -0.00115 -0.00095 2.72245 R13 2.53687 -0.00032 0.00001 -0.00013 -0.00012 2.53675 R14 2.52490 -0.00050 -0.00001 -0.00104 -0.00105 2.52384 R15 2.19612 -0.00020 0.00006 -0.00030 -0.00023 2.19588 R16 2.04415 0.00010 -0.00007 0.00041 0.00034 2.04450 R17 2.04127 0.00010 -0.00008 0.00042 0.00034 2.04162 R18 2.92657 0.00004 0.00023 -0.00050 -0.00027 2.92630 R19 2.05561 -0.00005 -0.00020 0.00061 0.00041 2.05602 R20 2.06467 0.00003 -0.00017 0.00054 0.00036 2.06503 R21 2.95505 -0.00061 0.00120 -0.00518 -0.00398 2.95107 R22 2.79071 -0.00004 -0.00042 0.00171 0.00128 2.79199 R23 2.64222 0.00004 -0.00011 0.00042 0.00031 2.64253 R24 2.63664 0.00004 0.00064 -0.00147 -0.00084 2.63581 R25 2.61963 0.00009 -0.00013 0.00051 0.00038 2.62001 R26 2.04740 0.00008 -0.00004 0.00033 0.00029 2.04769 R27 2.63671 0.00021 0.00006 -0.00019 -0.00012 2.63659 R28 2.62080 -0.00068 0.00031 -0.00113 -0.00082 2.61998 R29 2.06068 -0.00003 0.00001 0.00000 0.00001 2.06069 R30 2.59034 -0.00060 0.00013 -0.00077 -0.00064 2.58970 R31 2.61025 -0.00084 -0.00021 -0.00090 -0.00111 2.60914 R32 2.05109 0.00014 -0.00009 0.00024 0.00015 2.05124 R33 2.65834 -0.00010 0.00025 -0.00028 -0.00003 2.65831 R34 2.04446 -0.00002 -0.00002 0.00006 0.00003 2.04449 R35 2.77855 -0.00003 0.00004 -0.00022 -0.00018 2.77838 R36 2.64746 -0.00012 0.00009 -0.00046 -0.00037 2.64709 R37 2.64811 0.00025 0.00008 0.00014 0.00022 2.64833 R38 2.61903 -0.00023 -0.00001 -0.00026 -0.00028 2.61875 R39 2.04909 0.00012 -0.00012 0.00055 0.00043 2.04953 R40 2.64668 0.00018 0.00007 0.00002 0.00010 2.64678 R41 2.04884 0.00007 -0.00008 0.00034 0.00026 2.04910 R42 2.64868 -0.00005 0.00007 -0.00027 -0.00020 2.64848 R43 2.70187 -0.00002 -0.00010 0.00030 0.00020 2.70207 R44 2.61692 -0.00022 -0.00007 -0.00011 -0.00018 2.61674 R45 2.04910 0.00009 -0.00007 0.00037 0.00030 2.04940 R46 2.04872 0.00000 -0.00006 0.00019 0.00012 2.04884 A1 1.55603 -0.00059 -0.00010 -0.00103 -0.00112 1.55490 A2 1.91016 -0.00024 0.00080 -0.00326 -0.00246 1.90770 A3 1.78563 0.00064 -0.00042 0.00308 0.00266 1.78829 A4 1.78393 0.00062 -0.00047 0.00342 0.00295 1.78688 A5 1.91751 -0.00045 0.00035 -0.00213 -0.00178 1.91572 A6 2.11376 0.00016 0.00009 0.00019 0.00028 2.11405 A7 2.25119 0.00030 -0.00042 0.00193 0.00151 2.25269 A8 1.95753 -0.00040 -0.00037 -0.00019 -0.00056 1.95697 A9 2.01232 -0.00070 0.00050 -0.00381 -0.00331 2.00901 A10 2.15053 0.00034 -0.00022 0.00178 0.00156 2.15209 A11 2.12033 0.00036 -0.00029 0.00201 0.00172 2.12205 A12 1.92536 -0.00011 0.00005 -0.00055 -0.00051 1.92485 A13 2.21684 0.00007 0.00008 0.00002 0.00010 2.21694 A14 2.14098 0.00004 -0.00013 0.00054 0.00041 2.14139 A15 1.95382 -0.00003 -0.00018 0.00026 0.00008 1.95390 A16 1.87794 0.00009 0.00046 -0.00030 0.00016 1.87809 A17 1.90890 -0.00002 -0.00061 0.00110 0.00050 1.90939 A18 1.92284 0.00002 0.00062 -0.00157 -0.00095 1.92188 A19 1.88665 -0.00011 -0.00005 -0.00083 -0.00088 1.88577 A20 1.91364 0.00006 -0.00025 0.00141 0.00115 1.91479 A21 1.83750 -0.00028 -0.00067 0.00160 0.00093 1.83843 A22 1.95658 0.00044 0.00018 0.00062 0.00080 1.95738 A23 1.96226 -0.00035 -0.00125 -0.00121 -0.00246 1.95981 A24 1.93083 0.00030 0.00094 -0.00054 0.00040 1.93123 A25 1.93209 0.00041 0.00009 0.00096 0.00106 1.93315 A26 1.84653 -0.00049 0.00071 -0.00140 -0.00068 1.84584 A27 2.08934 0.00108 -0.00116 0.00454 0.00338 2.09272 A28 2.13271 -0.00106 0.00164 -0.00542 -0.00379 2.12893 A29 2.05987 -0.00001 -0.00043 0.00075 0.00031 2.06018 A30 2.07168 -0.00019 0.00013 -0.00086 -0.00073 2.07095 A31 2.13781 0.00033 -0.00021 0.00145 0.00124 2.13906 A32 2.07255 -0.00015 0.00013 -0.00090 -0.00078 2.07177 A33 2.06324 0.00009 -0.00023 0.00072 0.00049 2.06373 A34 2.09040 -0.00017 0.00021 -0.00122 -0.00101 2.08939 A35 2.12837 0.00009 0.00003 0.00062 0.00065 2.12902 A36 2.08414 -0.00027 0.00046 -0.00127 -0.00081 2.08332 A37 2.05741 0.00020 -0.00028 0.00100 0.00072 2.05813 A38 2.14048 0.00008 -0.00016 0.00028 0.00011 2.14060 A39 2.06243 0.00049 -0.00089 0.00188 0.00099 2.06342 A40 2.04354 -0.00027 0.00061 -0.00235 -0.00174 2.04180 A41 2.08308 0.00039 -0.00139 0.00357 0.00218 2.08526 A42 2.15588 -0.00010 0.00074 -0.00101 -0.00027 2.15562 A43 2.23138 -0.00131 -0.00095 -0.00185 -0.00280 2.22858 A44 2.04089 0.00055 0.00062 0.00029 0.00091 2.04180 A45 2.01091 0.00075 0.00033 0.00155 0.00187 2.01278 A46 1.96711 0.00059 0.00040 0.00035 0.00076 1.96787 A47 2.19212 -0.00104 -0.00060 -0.00094 -0.00154 2.19058 A48 2.12252 0.00045 0.00015 0.00074 0.00090 2.12342 A49 1.95012 0.00009 0.00019 -0.00015 0.00005 1.95017 A50 2.09852 0.00004 -0.00032 0.00119 0.00087 2.09939 A51 2.23452 -0.00014 0.00013 -0.00107 -0.00093 2.23359 A52 1.99394 0.00031 -0.00013 0.00100 0.00088 1.99481 A53 2.10190 -0.00021 0.00021 -0.00092 -0.00071 2.10120 A54 2.18730 -0.00010 -0.00009 -0.00008 -0.00017 2.18713 A55 2.12117 0.00004 -0.00027 0.00089 0.00061 2.12179 A56 2.07985 -0.00000 0.00009 -0.00033 -0.00024 2.07961 A57 2.08217 -0.00004 0.00018 -0.00056 -0.00038 2.08179 A58 2.10405 -0.00002 -0.00012 0.00020 0.00009 2.10414 A59 2.10975 -0.00003 0.00018 -0.00055 -0.00037 2.10938 A60 2.06937 0.00005 -0.00006 0.00034 0.00028 2.06965 A61 2.08847 0.00012 -0.00015 0.00074 0.00059 2.08906 A62 2.09912 -0.00003 -0.00014 0.00033 0.00019 2.09931 A63 2.09560 -0.00009 0.00029 -0.00107 -0.00078 2.09482 A64 2.09882 -0.00012 0.00032 -0.00120 -0.00087 2.09795 A65 2.09157 0.00032 -0.00008 0.00109 0.00102 2.09258 A66 2.09279 -0.00021 -0.00025 0.00010 -0.00014 2.09265 A67 2.08751 0.00003 -0.00024 0.00075 0.00051 2.08803 A68 2.09511 -0.00007 0.00030 -0.00111 -0.00081 2.09431 A69 2.10056 0.00003 -0.00006 0.00036 0.00029 2.10085 A70 2.10535 0.00003 0.00000 0.00006 0.00006 2.10541 A71 2.08041 -0.00008 0.00026 -0.00102 -0.00076 2.07965 A72 2.09743 0.00006 -0.00026 0.00096 0.00070 2.09813 A73 3.15792 -0.00141 -0.00333 -0.04629 -0.04963 3.10829 A74 3.14200 -0.00004 -0.00017 -0.00114 -0.00131 3.14069 D1 -0.00913 0.00011 0.00193 -0.00134 0.00059 -0.00854 D2 3.07533 0.00014 0.00109 0.00191 0.00299 3.07832 D3 0.00406 -0.00011 -0.00207 0.00183 -0.00024 0.00382 D4 3.13713 -0.00005 -0.00036 -0.00046 -0.00082 3.13632 D5 -2.88257 -0.00015 -0.00260 0.00660 0.00401 -2.87857 D6 -0.78222 0.00028 -0.00178 0.00730 0.00552 -0.77670 D7 1.29556 -0.00028 -0.00160 0.00509 0.00350 1.29905 D8 -0.00101 0.00023 0.00111 0.00303 0.00414 0.00313 D9 3.13713 -0.00005 -0.00012 -0.00115 -0.00127 3.13585 D10 -0.00381 -0.00010 -0.00032 -0.00139 -0.00172 -0.00552 D11 3.14010 -0.00011 0.00002 -0.00279 -0.00277 3.13733 D12 -0.00729 0.00018 0.00109 0.00221 0.00330 -0.00399 D13 -3.11144 0.00014 0.00050 0.00258 0.00309 -3.10835 D14 0.00518 -0.00026 -0.00138 -0.00329 -0.00468 0.00050 D15 -3.13302 0.00001 -0.00018 0.00081 0.00063 -3.13239 D16 0.00734 -0.00006 -0.00050 -0.00052 -0.00102 0.00632 D17 -3.13645 -0.00005 -0.00082 0.00080 -0.00002 -3.13647 D18 3.10768 -0.00002 0.00017 -0.00100 -0.00083 3.10685 D19 -0.03611 -0.00001 -0.00016 0.00033 0.00017 -0.03594 D20 1.78040 0.00011 0.00138 -0.00192 -0.00054 1.77986 D21 -0.33467 0.00005 0.00042 0.00007 0.00049 -0.33418 D22 -2.41224 -0.00006 0.00080 -0.00206 -0.00126 -2.41350 D23 -1.31587 0.00008 0.00065 -0.00136 -0.00072 -1.31659 D24 2.85224 0.00001 -0.00031 0.00063 0.00031 2.85255 D25 0.77467 -0.00010 0.00006 -0.00150 -0.00143 0.77324 D26 0.01180 -0.00008 -0.00121 0.00042 -0.00079 0.01101 D27 -3.07524 -0.00005 -0.00038 -0.00261 -0.00300 -3.07824 D28 -0.00881 0.00000 -0.00039 0.00101 0.00062 -0.00819 D29 -3.14085 0.00003 0.00035 0.00010 0.00044 -3.14041 D30 1.15018 0.00019 -0.00114 -0.00353 -0.00466 1.14551 D31 -0.96706 -0.00034 -0.00147 -0.00494 -0.00641 -0.97347 D32 -3.00824 -0.00017 -0.00299 -0.00347 -0.00647 -3.01470 D33 -3.04408 0.00029 -0.00026 -0.00480 -0.00506 -3.04913 D34 1.12187 -0.00023 -0.00059 -0.00621 -0.00681 1.11507 D35 -0.91931 -0.00006 -0.00212 -0.00475 -0.00686 -0.92617 D36 -0.95335 0.00031 -0.00024 -0.00451 -0.00475 -0.95811 D37 -3.07059 -0.00021 -0.00057 -0.00593 -0.00650 -3.07709 D38 1.17141 -0.00005 -0.00209 -0.00446 -0.00655 1.16486 D39 -0.02649 -0.00045 -0.00250 0.00036 -0.00214 -0.02864 D40 -3.11307 -0.00054 -0.00348 0.00330 -0.00018 -3.11325 D41 2.01874 -0.00033 -0.00261 0.00239 -0.00021 2.01853 D42 -1.06783 -0.00042 -0.00359 0.00534 0.00175 -1.06608 D43 -2.17116 0.00003 -0.00155 0.00241 0.00087 -2.17030 D44 1.02545 -0.00005 -0.00253 0.00536 0.00283 1.02828 D45 0.10884 -0.00025 -0.00194 -0.00206 -0.00400 0.10484 D46 -3.02862 -0.00020 -0.00255 0.00107 -0.00148 -3.03010 D47 -1.94084 0.00005 -0.00037 -0.00393 -0.00430 -1.94513 D48 1.20489 0.00009 -0.00098 -0.00079 -0.00178 1.20312 D49 2.24989 -0.00024 -0.00198 -0.00296 -0.00494 2.24495 D50 -0.88757 -0.00019 -0.00259 0.00018 -0.00242 -0.88999 D51 -3.11035 0.00003 -0.00067 0.00216 0.00150 -3.10885 D52 -0.02083 -0.00014 0.00069 -0.00485 -0.00416 -0.02499 D53 -0.02150 0.00008 0.00033 -0.00086 -0.00052 -0.02202 D54 3.06802 -0.00009 0.00168 -0.00787 -0.00618 3.06184 D55 0.05668 -0.00035 0.00153 -0.00891 -0.00738 0.04929 D56 -3.12486 0.00003 0.00038 -0.00250 -0.00211 -3.12697 D57 -3.03079 -0.00047 0.00058 -0.00614 -0.00555 -3.03634 D58 0.07087 -0.00009 -0.00056 0.00028 -0.00028 0.07059 D59 3.13865 -0.00009 -0.00034 -0.00081 -0.00115 3.13750 D60 -0.05514 0.00001 -0.00003 0.00176 0.00173 -0.05341 D61 0.04715 0.00006 -0.00163 0.00586 0.00422 0.05138 D62 3.13655 0.00015 -0.00132 0.00843 0.00711 -3.13953 D63 -3.10855 0.00002 0.00030 0.00048 0.00078 -3.10777 D64 0.08344 0.00005 -0.00007 0.00039 0.00033 0.08376 D65 0.08603 -0.00008 -0.00000 -0.00219 -0.00219 0.08384 D66 -3.00517 -0.00005 -0.00037 -0.00228 -0.00265 -3.00781 D67 -0.03731 0.00008 -0.00021 0.00157 0.00135 -0.03595 D68 3.05139 0.00005 0.00017 0.00168 0.00185 3.05324 D69 3.05992 0.00039 -0.00062 0.00579 0.00517 3.06509 D70 -0.04088 0.00001 0.00050 -0.00064 -0.00014 -0.04102 D71 0.08574 -0.00013 -0.00004 -0.00381 -0.00385 0.08189 D72 -3.11775 -0.00010 -0.00095 -0.00031 -0.00126 -3.11902 D73 -3.05993 -0.00017 0.00056 -0.00690 -0.00634 -3.06626 D74 0.01977 -0.00014 -0.00035 -0.00340 -0.00375 0.01601 D75 0.00172 0.00009 0.00189 -0.00206 -0.00016 0.00156 D76 3.13323 0.00006 0.00112 -0.00109 0.00002 3.13325 D77 -3.13053 0.00002 0.00002 0.00045 0.00046 -3.13006 D78 0.00098 -0.00001 -0.00076 0.00141 0.00065 0.00163 D79 -3.05940 -0.00005 -0.00041 -0.00177 -0.00218 -3.06158 D80 0.08154 -0.00004 -0.00035 -0.00160 -0.00196 0.07959 D81 0.09286 -0.00002 0.00041 -0.00280 -0.00239 0.09047 D82 -3.04939 -0.00001 0.00047 -0.00263 -0.00216 -3.05154 D83 -3.13928 0.00001 -0.00005 0.00034 0.00029 -3.13899 D84 0.00875 0.00001 -0.00013 0.00055 0.00042 0.00917 D85 0.00296 -0.00000 -0.00012 0.00017 0.00006 0.00302 D86 -3.13219 -0.00000 -0.00019 0.00038 0.00019 -3.13200 D87 3.13953 -0.00001 0.00007 -0.00038 -0.00031 3.13922 D88 -0.00040 -0.00001 0.00006 -0.00057 -0.00051 -0.00091 D89 -0.00270 0.00000 0.00013 -0.00022 -0.00009 -0.00279 D90 3.14056 -0.00000 0.00012 -0.00041 -0.00029 3.14027 D91 -0.00109 0.00000 0.00001 0.00000 0.00001 -0.00108 D92 -3.14067 0.00000 -0.00001 0.00010 0.00009 -3.14058 D93 3.13421 -0.00000 0.00009 -0.00021 -0.00012 3.13410 D94 -0.00536 0.00000 0.00007 -0.00011 -0.00004 -0.00540 D95 -0.00109 0.00000 0.00008 -0.00013 -0.00005 -0.00114 D96 3.14132 0.00000 0.00005 -0.00009 -0.00004 3.14128 D97 3.13849 0.00000 0.00010 -0.00023 -0.00013 3.13836 D98 -0.00228 -0.00000 0.00007 -0.00019 -0.00012 -0.00240 D99 0.00136 -0.00000 -0.00007 0.00009 0.00002 0.00138 D100 -3.14118 -0.00000 -0.00005 0.00013 0.00008 -3.14110 D101 -3.14106 -0.00000 -0.00003 0.00005 0.00001 -3.14104 D102 -0.00040 0.00000 -0.00002 0.00009 0.00007 -0.00033 D103 0.00056 -0.00000 -0.00004 0.00009 0.00005 0.00061 D104 3.14047 0.00001 -0.00003 0.00028 0.00025 3.14072 D105 -3.14009 -0.00000 -0.00005 0.00004 -0.00001 -3.14010 D106 -0.00018 0.00000 -0.00004 0.00024 0.00019 0.00002 Item Value Threshold Converged? Maximum Force 0.001408 0.000002 NO RMS Force 0.000299 0.000001 NO Maximum Displacement 0.103607 0.000006 NO RMS Displacement 0.011636 0.000004 NO Predicted change in Energy=-6.795425D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191464 5.355563 7.723164 2 9 0 -0.362861 7.438773 1.474226 3 9 0 2.980735 10.140129 4.802530 4 8 0 2.719042 5.923216 5.041305 5 1 0 1.773032 5.732522 4.984089 6 7 0 5.163459 6.082953 1.635794 7 7 0 4.906585 8.143790 2.527873 8 7 0 4.744333 7.193376 3.473638 9 7 0 1.877517 7.727154 8.744818 10 7 0 -0.101268 9.114731 15.955821 11 6 0 5.155652 7.427957 1.447078 12 6 0 4.895943 5.974455 2.924425 13 6 0 4.409156 7.542597 4.830546 14 6 0 2.908081 7.312544 5.133534 15 6 0 2.015221 8.096776 4.120375 16 6 0 1.183891 7.399217 3.238488 17 6 0 0.431782 8.119680 2.323331 18 6 0 0.433860 9.514709 2.300262 19 6 0 1.283757 10.207447 3.148783 20 6 0 2.064331 9.486684 4.014366 21 6 0 2.556713 7.838460 6.468761 22 6 0 2.199580 7.119401 7.592030 23 6 0 1.765097 5.504635 9.341709 24 6 0 1.639352 6.852178 9.725337 25 6 0 1.268762 7.322524 11.068126 26 6 0 1.105969 6.432858 12.137791 27 6 0 0.753273 6.898835 13.394319 28 6 0 0.559332 8.271197 13.596144 29 6 0 0.722273 9.170114 12.533298 30 6 0 1.074567 8.693915 11.281668 31 6 0 0.194965 8.756677 14.890780 32 1 0 5.346051 7.894646 0.489759 33 1 0 4.804262 5.061741 3.495178 34 1 0 1.144080 6.316803 3.207513 35 1 0 -0.275686 10.015566 1.640859 36 1 0 2.571829 8.916680 6.593088 37 1 0 1.613833 4.622521 9.949574 38 1 0 1.258517 5.367515 12.003436 39 1 0 0.629365 6.206251 14.219400 40 1 0 0.571704 10.232093 12.693477 41 1 0 1.202304 9.380862 10.452645 42 1 0 4.663251 8.590881 4.972931 43 1 0 4.991896 6.925374 5.518727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064953 0.000000 3 F 5.660841 5.436411 0.000000 4 O 2.791583 4.951676 4.231768 0.000000 5 H 2.796375 4.448873 4.573676 0.966733 0.000000 6 N 6.813070 5.692501 5.590455 4.195021 4.777958 7 N 6.491313 5.419805 3.587246 4.004203 4.654715 8 N 5.287076 5.490109 3.682335 2.858792 3.639256 9 N 2.601305 7.613407 4.751965 4.204565 4.258234 10 N 9.336199 14.580599 11.616630 11.716082 11.633196 11 C 7.243651 5.518591 4.831687 4.595627 5.179485 12 C 5.543026 5.648214 4.954608 3.036891 3.748776 13 C 4.250708 5.835051 2.964515 2.350171 3.201421 14 C 3.324079 4.909738 2.847820 1.405160 1.951189 15 C 4.530496 3.618059 2.360687 2.463299 2.528706 16 C 5.030312 2.346621 3.631456 2.790236 2.484368 17 C 6.316250 1.347617 4.089719 4.176529 3.817998 18 C 7.056595 2.372048 3.624785 5.063023 4.827137 19 C 6.729760 3.630571 2.370473 4.898604 4.861347 20 C 5.553153 4.066634 1.374041 3.765841 3.888309 21 C 2.805657 5.799055 2.872943 2.394189 2.693209 22 C 1.768725 6.640454 4.185249 2.864769 2.984415 23 C 1.680386 8.376538 6.600737 4.424781 4.363581 24 C 2.559957 8.510804 6.069923 4.895800 4.873492 25 C 3.988619 9.732349 7.080073 6.354836 6.308557 26 C 4.672022 10.811149 8.429985 7.295330 7.218787 27 C 6.050792 11.984403 9.449149 8.636488 8.551734 28 C 6.756972 12.185412 9.310410 9.130313 9.060100 29 C 6.312425 11.246250 8.112111 8.405914 8.361321 30 C 5.005498 9.991372 6.906826 7.023048 6.994084 31 C 8.180972 13.492663 10.556857 10.555170 10.477515 32 H 8.289783 5.811081 5.407116 5.612868 6.135164 33 H 4.978846 6.036032 5.551977 2.735103 3.443131 34 H 4.734141 2.556164 4.531578 2.449125 1.973116 35 H 8.049652 2.583647 4.540479 6.105634 5.806798 36 H 3.755437 6.082710 2.206837 3.374986 3.655929 37 H 2.414107 9.147138 7.668408 5.196576 5.090529 38 H 4.380784 10.852799 8.808912 7.135349 7.047637 39 H 6.735348 12.843017 10.472907 9.417233 9.317905 40 H 7.148999 11.599468 8.250996 9.040643 9.006886 41 H 4.963017 9.318448 5.971859 6.598364 6.598577 42 H 4.913328 6.231380 2.293484 3.301676 4.064936 43 H 3.894389 6.730155 3.859062 2.529450 3.474164 6 7 8 9 10 6 N 0.000000 7 N 2.260275 0.000000 8 N 2.187779 1.350586 0.000000 9 N 8.002440 6.928149 6.024027 0.000000 10 N 15.555456 14.364230 13.526876 7.605230 0.000000 11 C 1.358202 1.320064 2.081143 8.005792 15.523661 12 C 1.320570 2.205307 1.345507 6.786740 14.305619 13 C 3.592489 2.431290 1.440659 4.665275 12.107324 14 C 4.339679 3.387397 2.478160 3.778272 11.376554 15 C 4.487765 3.301251 2.946600 4.641235 12.066215 16 C 4.487554 3.862359 3.574131 5.559526 12.896712 17 C 5.197089 4.479540 4.558436 6.593916 13.679147 18 C 5.881120 4.683641 5.034438 6.841915 13.671893 19 C 5.861115 4.215340 4.600623 6.149798 12.927976 20 C 5.181465 3.477274 3.568481 5.050547 12.141933 21 C 5.764937 4.598448 3.764648 2.377843 9.934689 22 C 6.733169 5.832919 4.841735 1.342389 8.901025 23 C 8.441827 7.953769 6.794259 2.304020 7.762899 24 C 8.857299 8.009155 6.988639 1.335561 6.853309 25 C 10.279790 9.319021 8.352995 2.435583 5.383174 26 C 11.263996 10.474850 9.427811 3.712512 4.819463 27 C 12.584845 11.699554 10.697440 4.854677 3.493097 28 C 13.001399 11.892076 11.006410 5.056575 2.591529 29 C 12.165948 10.893592 10.107517 4.215364 3.520647 30 C 10.797178 9.571621 8.756948 2.831071 4.838117 31 C 14.405880 13.244488 12.389180 6.454745 1.162011 32 H 2.151503 2.099788 3.123679 8.955712 16.442657 33 H 2.151559 3.231900 2.132586 6.574875 13.991375 34 H 4.322083 4.237481 3.714973 5.760969 13.111013 35 H 6.711913 5.580885 6.043544 7.767841 14.344340 36 H 6.270672 4.751254 4.173790 2.554797 9.738863 37 H 9.157055 8.850040 7.638526 3.340616 7.693928 38 H 11.101731 10.526272 9.393729 4.070584 5.613554 39 H 13.376112 12.599225 11.548974 5.817394 3.465291 40 H 12.671699 11.246854 10.566460 4.855077 3.513442 41 H 10.212925 8.834821 8.126353 2.471302 5.661720 42 H 4.204331 2.497481 2.051214 4.767963 11.983277 43 H 3.976968 3.230638 2.077379 4.555203 11.818060 11 12 13 14 15 11 C 0.000000 12 C 2.088700 0.000000 13 C 3.466735 2.515816 0.000000 14 C 4.319126 3.259178 1.548533 0.000000 15 C 4.178055 3.772678 2.557808 1.561636 0.000000 16 C 4.357162 3.988472 3.599659 2.563501 1.398364 17 C 4.853993 4.989191 4.736946 3.831548 2.395239 18 C 5.232377 5.730022 5.108282 4.358753 2.797150 19 C 5.060922 5.569240 4.438228 3.867574 2.435972 20 C 4.515040 4.641308 3.153384 2.586761 1.394809 21 C 5.669241 4.637761 2.490548 1.477457 2.423810 22 C 6.825980 5.510700 3.561898 2.565830 3.611321 23 C 8.804557 7.155729 5.612034 4.720560 5.834731 24 C 9.012517 7.591323 5.666346 4.786049 5.753773 25 C 10.377070 9.016296 6.986981 6.156854 7.030498 26 C 11.475256 9.972971 8.095579 7.285676 8.238587 27 C 12.743527 11.297561 9.333709 8.547218 9.435762 28 C 13.016797 11.745927 9.601443 8.834671 9.588547 29 C 12.066243 10.952726 8.693349 7.936298 8.579105 30 C 10.722736 9.583418 7.352686 6.562737 7.247450 31 C 14.391213 13.154224 10.974593 10.229876 10.943053 32 H 1.081901 3.133261 4.454676 5.277043 4.931192 33 H 3.149154 1.080376 2.844989 3.368356 4.169059 34 H 4.519570 3.778071 3.846756 2.795130 2.181859 35 H 6.019361 6.687590 6.183642 5.444399 3.883041 36 H 5.947592 5.245692 2.893169 2.194679 2.663900 37 H 9.628468 7.871004 6.522663 5.666176 6.797876 38 H 11.439833 9.799372 8.130675 7.328012 8.376403 39 H 13.605589 12.076170 10.208978 9.432359 10.367497 40 H 12.464239 11.500475 9.153421 8.434167 8.952173 41 H 10.027115 9.051004 6.728382 5.956556 6.512093 42 H 3.745196 3.331098 1.087997 2.177283 2.825430 43 H 4.105816 2.764753 1.092768 2.154196 3.491155 16 17 18 19 20 16 C 0.000000 17 C 1.386451 0.000000 18 C 2.432718 1.395221 0.000000 19 C 2.811436 2.401251 1.386434 0.000000 20 C 2.394718 2.719102 2.365877 1.370412 0.000000 21 C 3.537264 4.666798 4.969174 4.272560 2.997188 22 C 4.479202 5.646668 6.071085 5.487914 4.292086 23 C 6.416895 7.607484 8.211873 7.791050 6.657840 24 C 6.525788 7.606213 7.979600 7.391572 6.303683 25 C 7.830473 8.820852 9.076242 8.428463 7.421054 26 C 8.951956 9.981158 10.330852 9.750969 8.731228 27 C 10.177265 11.142737 11.402760 10.779580 9.818318 28 C 10.413042 11.274552 11.364815 10.649939 9.775116 29 C 9.473260 10.267971 10.242898 9.458353 8.629806 30 C 8.147450 8.999707 9.041564 8.275166 7.377114 31 C 11.772704 12.585810 12.615579 11.881275 11.060010 32 H 5.012437 5.250015 5.480158 5.377888 5.072191 33 H 4.317032 5.462856 6.352728 6.244376 5.230382 34 H 1.083589 2.130613 3.399135 3.893593 3.397943 35 H 3.395301 2.135571 1.090471 2.177732 3.374749 36 H 3.934769 4.842090 4.832898 3.897236 2.689287 37 H 7.275546 8.472718 9.156299 8.806311 7.686984 38 H 8.997650 10.097641 10.584464 10.091108 9.024530 39 H 11.059435 12.050590 12.371337 11.789672 10.814948 40 H 9.889226 10.584035 10.418857 9.571250 8.838018 41 H 7.481398 8.262569 8.189614 7.350938 6.496594 42 H 4.066239 5.014752 5.087668 4.166747 2.911305 43 H 4.463733 5.694871 6.151330 5.489893 4.170617 21 22 23 24 25 21 C 0.000000 22 C 1.380697 0.000000 23 C 3.785132 2.420252 0.000000 24 C 3.524144 2.221770 1.406718 0.000000 25 C 4.804078 3.604292 2.555697 1.470253 0.000000 26 C 6.018162 4.725597 3.018961 2.506045 1.400782 27 C 7.217939 5.983896 4.403548 3.774751 2.420004 28 C 7.414606 6.329804 5.216124 4.261831 2.791800 29 C 6.474340 5.550133 4.970861 3.754798 2.420531 30 C 5.108096 4.166314 3.796286 2.476519 1.401437 31 C 8.794963 7.744088 6.620671 5.691675 4.221672 32 H 6.597880 7.806634 9.843393 10.006111 11.351363 33 H 4.647993 5.272811 6.604134 7.213681 8.657969 34 H 3.866097 4.580637 6.218813 6.558502 7.925670 35 H 6.005906 7.066198 9.155129 8.890061 9.925279 36 H 1.085470 2.089657 4.455085 3.865575 4.925980 37 H 4.831909 3.483608 1.081899 2.241050 2.942830 38 H 6.198671 4.838926 2.712973 2.745723 2.167250 39 H 8.151760 6.871786 5.057077 4.651226 3.403737 40 H 6.958221 6.193835 5.916705 4.623154 3.404886 41 H 4.481603 3.780460 4.071370 2.667252 2.149415 42 H 2.690938 3.885178 6.083620 5.895118 7.091028 43 H 2.768828 3.483283 5.200569 5.379636 6.694421 26 27 28 29 30 26 C 0.000000 27 C 1.385782 0.000000 28 C 2.409376 1.400615 0.000000 29 C 2.792170 2.429202 1.401514 0.000000 30 C 2.417914 2.790848 2.408517 1.384721 0.000000 31 C 3.716047 2.450036 1.429873 2.450858 3.715282 32 H 12.481657 13.733641 13.958216 12.963524 11.633989 33 H 9.500109 10.852576 11.417072 10.734476 9.366576 34 H 8.931113 10.210901 10.587031 9.761637 8.417094 35 H 11.177224 12.203139 12.110694 10.970685 9.824213 36 H 6.249948 7.323632 7.315025 6.226651 4.926886 37 H 2.885054 4.217634 5.265195 5.305762 4.317584 38 H 1.084564 2.129500 3.384811 3.876606 3.408772 39 H 2.147464 1.084337 2.158091 3.411166 3.875171 40 H 3.876650 3.410975 2.158720 1.084495 2.147572 41 H 3.397016 3.874987 3.395048 2.145684 1.084201 42 H 8.285320 9.437728 9.555320 8.545523 7.258748 43 H 7.691229 8.943801 9.311473 8.513093 7.189207 31 32 33 34 35 31 C 0.000000 32 H 15.318818 0.000000 33 H 12.835805 4.165505 0.000000 34 H 11.972991 5.247126 3.880060 0.000000 35 H 13.317910 6.117782 7.333809 4.260398 0.000000 36 H 8.632889 6.781702 5.425989 4.501105 5.817256 37 H 6.596965 10.682900 7.213250 6.967542 10.084145 38 H 4.577588 12.476341 9.222595 8.847740 11.460418 39 H 2.672850 14.615090 11.564973 11.024464 13.173827 40 H 2.673373 13.311228 11.369072 10.278163 11.087170 41 H 4.593623 10.892134 8.946242 7.866625 8.957393 42 H 10.879190 4.588005 3.828638 4.546724 6.125809 43 H 10.686421 5.133754 2.757369 4.529653 7.234263 36 37 38 39 40 36 H 0.000000 37 H 5.533856 0.000000 38 H 6.602517 2.213507 0.000000 39 H 8.323475 4.659269 2.451491 0.000000 40 H 6.553287 6.331061 4.961048 4.305714 0.000000 41 H 4.121559 4.802525 4.302914 4.959320 2.478624 42 H 2.665539 7.057890 8.450462 10.366093 8.890510 43 H 3.313046 6.028835 7.643069 9.759638 9.052598 41 42 43 41 H 0.000000 42 H 6.529126 0.000000 43 H 6.688346 1.783204 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3166941 0.0584904 0.0553438 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5463076588 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= 0.000585 0.001871 -0.003211 Rot= 1.000000 -0.000140 -0.000026 -0.000051 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37340352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1774 1318. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 958. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2834 1261. Error on total polarization charges = 0.01017 SCF Done: E(RPBE1PBE) = -1753.10327243 A.U. after 11 cycles NFock= 11 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 0.000261721 -0.000224052 -0.000086442 2 9 0.000154958 0.000087114 0.000193982 3 9 -0.000287409 0.000286718 -0.000015851 4 8 -0.000189194 -0.000452154 0.000357804 5 1 0.000205660 0.000006960 -0.000090596 6 7 -0.000142026 -0.000471064 0.000127656 7 7 -0.000126083 0.000474321 0.000076658 8 7 0.000048059 -0.000043505 -0.000201643 9 7 0.000073314 0.000019035 -0.000211249 10 7 -0.000036824 0.001322006 -0.000316299 11 6 0.000035545 -0.000155673 0.000725997 12 6 0.000106454 -0.000027583 -0.000574142 13 6 0.000311695 0.000005153 -0.000057587 14 6 0.000391930 0.000748954 -0.000504210 15 6 -0.000292785 -0.000835299 -0.000180343 16 6 0.000061005 0.000242477 0.000102145 17 6 -0.000121661 -0.000471129 -0.000136730 18 6 0.000135338 0.000595332 0.000069248 19 6 0.000200130 -0.000478955 0.000083838 20 6 -0.000370352 0.000756700 -0.000025899 21 6 -0.000197564 0.000013389 0.000218419 22 6 -0.000259943 0.000286607 0.000120750 23 6 -0.000219264 0.000169630 0.000029378 24 6 0.000208435 -0.000247371 -0.000116956 25 6 0.000033122 -0.000009124 0.000026370 26 6 -0.000064096 0.000033777 0.000167148 27 6 -0.000016140 -0.000277058 0.000219863 28 6 -0.000024351 0.001655370 -0.000509327 29 6 0.000099717 -0.000183977 -0.000323292 30 6 -0.000053440 0.000325337 0.000076430 31 6 0.000068309 -0.002825593 0.000757329 32 1 -0.000033621 -0.000024882 0.000098090 33 1 0.000026272 0.000023701 -0.000038067 34 1 -0.000038910 -0.000028845 -0.000065840 35 1 0.000015251 -0.000011454 0.000054247 36 1 0.000093260 -0.000023512 0.000000436 37 1 -0.000013741 0.000031582 -0.000016178 38 1 -0.000029193 0.000041921 0.000060155 39 1 0.000008119 -0.000005446 -0.000021198 40 1 0.000016214 0.000005636 -0.000039170 41 1 -0.000000891 -0.000033715 0.000027844 42 1 -0.000010125 -0.000273487 0.000069030 43 1 -0.000026896 -0.000027842 -0.000131799 ------------------------------------------------------------------- Cartesian Forces: Max 0.002825593 RMS 0.000396476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002972561 RMS 0.000263864 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= 8.72D-06 DEPred=-6.80D-05 R=-1.28D-01 Trust test=-1.28D-01 RLast= 5.96D-02 DXMaxT set to 1.43D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00853 0.01099 0.01153 0.01199 Eigenvalues --- 0.01315 0.01428 0.01563 0.01649 0.01693 Eigenvalues --- 0.01726 0.01796 0.01832 0.01945 0.02040 Eigenvalues --- 0.02076 0.02078 0.02082 0.02119 0.02139 Eigenvalues --- 0.02147 0.02181 0.02181 0.02203 0.02211 Eigenvalues --- 0.02212 0.02215 0.02253 0.02291 0.02301 Eigenvalues --- 0.02330 0.02451 0.02479 0.02524 0.02563 Eigenvalues --- 0.03356 0.04484 0.05450 0.06108 0.07152 Eigenvalues --- 0.07290 0.08166 0.09359 0.11556 0.12816 Eigenvalues --- 0.15514 0.15988 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16013 0.16021 Eigenvalues --- 0.16176 0.17136 0.19562 0.21419 0.22091 Eigenvalues --- 0.22270 0.22990 0.23482 0.23501 0.23638 Eigenvalues --- 0.23752 0.23926 0.24399 0.24878 0.24974 Eigenvalues --- 0.24981 0.24995 0.24999 0.25434 0.25803 Eigenvalues --- 0.27295 0.27465 0.28206 0.28535 0.32906 Eigenvalues --- 0.34333 0.34577 0.34952 0.35062 0.35213 Eigenvalues --- 0.35315 0.35370 0.35384 0.35439 0.35530 Eigenvalues --- 0.35617 0.35795 0.35800 0.35880 0.36635 Eigenvalues --- 0.39905 0.41016 0.41694 0.42450 0.42861 Eigenvalues --- 0.43700 0.43788 0.44230 0.45511 0.45623 Eigenvalues --- 0.46131 0.46711 0.46756 0.46843 0.48169 Eigenvalues --- 0.48543 0.49690 0.51601 0.51981 0.52842 Eigenvalues --- 0.53420 0.54087 0.54398 0.55960 0.57279 Eigenvalues --- 0.59559 0.63473 1.26702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.34456384D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.55601 0.46826 -0.02427 Iteration 1 RMS(Cart)= 0.00780217 RMS(Int)= 0.00009438 Iteration 2 RMS(Cart)= 0.00009826 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34241 0.00015 -0.00068 0.00128 0.00060 3.34301 R2 3.17547 0.00003 -0.00054 0.00072 0.00018 3.17565 R3 2.54663 -0.00026 0.00049 -0.00085 -0.00036 2.54627 R4 2.59656 -0.00006 -0.00046 0.00109 0.00063 2.59720 R5 1.82686 -0.00020 -0.00037 0.00053 0.00016 1.82702 R6 2.65537 0.00042 -0.00061 0.00125 0.00064 2.65601 R7 2.56663 0.00015 0.00010 -0.00010 -0.00000 2.56663 R8 2.49552 -0.00059 0.00004 -0.00030 -0.00026 2.49526 R9 2.55224 -0.00029 -0.00038 0.00051 0.00013 2.55236 R10 2.49456 -0.00011 0.00002 -0.00007 -0.00005 2.49450 R11 2.54264 0.00025 -0.00016 0.00039 0.00022 2.54286 R12 2.72245 -0.00017 0.00039 -0.00077 -0.00038 2.72207 R13 2.53675 -0.00022 0.00005 -0.00009 -0.00004 2.53670 R14 2.52384 0.00005 0.00047 -0.00093 -0.00046 2.52338 R15 2.19588 0.00013 0.00009 -0.00013 -0.00004 2.19585 R16 2.04450 -0.00010 -0.00014 0.00016 0.00002 2.04451 R17 2.04162 -0.00004 -0.00014 0.00020 0.00006 2.04168 R18 2.92630 0.00010 0.00008 -0.00000 0.00008 2.92638 R19 2.05602 -0.00026 -0.00015 0.00007 -0.00008 2.05594 R20 2.06503 -0.00008 -0.00013 0.00014 0.00001 2.06504 R21 2.95107 0.00033 0.00156 -0.00234 -0.00078 2.95029 R22 2.79199 0.00010 -0.00050 0.00113 0.00063 2.79262 R23 2.64253 -0.00013 -0.00012 0.00012 0.00001 2.64253 R24 2.63581 0.00082 0.00026 0.00020 0.00046 2.63627 R25 2.62001 -0.00007 -0.00015 0.00020 0.00005 2.62007 R26 2.04769 0.00003 -0.00012 0.00025 0.00013 2.04782 R27 2.63659 0.00030 0.00004 0.00001 0.00006 2.63664 R28 2.61998 -0.00034 0.00031 -0.00049 -0.00018 2.61980 R29 2.06069 -0.00005 -0.00001 -0.00000 -0.00001 2.06068 R30 2.58970 -0.00046 0.00026 -0.00056 -0.00030 2.58940 R31 2.60914 -0.00018 0.00053 -0.00113 -0.00060 2.60854 R32 2.05124 -0.00002 -0.00005 -0.00002 -0.00008 2.05117 R33 2.65831 -0.00014 -0.00003 0.00017 0.00014 2.65845 R34 2.04449 -0.00003 -0.00001 -0.00000 -0.00001 2.04448 R35 2.77838 0.00013 0.00007 -0.00003 0.00005 2.77842 R36 2.64709 0.00015 0.00015 -0.00016 -0.00001 2.64708 R37 2.64833 0.00015 -0.00011 0.00029 0.00018 2.64851 R38 2.61875 -0.00018 0.00013 -0.00032 -0.00020 2.61855 R39 2.04953 -0.00005 -0.00017 0.00024 0.00007 2.04960 R40 2.64678 0.00005 -0.00006 0.00012 0.00006 2.64684 R41 2.04910 -0.00001 -0.00010 0.00016 0.00006 2.04916 R42 2.64848 0.00017 0.00008 -0.00001 0.00007 2.64854 R43 2.70207 -0.00012 -0.00007 0.00004 -0.00003 2.70204 R44 2.61674 -0.00016 0.00009 -0.00026 -0.00017 2.61658 R45 2.04940 -0.00000 -0.00012 0.00020 0.00008 2.04948 R46 2.04884 -0.00004 -0.00004 0.00004 -0.00001 2.04884 A1 1.55490 -0.00014 0.00052 -0.00100 -0.00048 1.55442 A2 1.90770 0.00007 0.00095 -0.00143 -0.00048 1.90722 A3 1.78829 -0.00036 -0.00111 0.00147 0.00036 1.78865 A4 1.78688 -0.00053 -0.00123 0.00152 0.00029 1.78717 A5 1.91572 0.00026 0.00073 -0.00095 -0.00021 1.91551 A6 2.11405 -0.00024 -0.00014 -0.00002 -0.00016 2.11389 A7 2.25269 -0.00002 -0.00060 0.00097 0.00038 2.25307 A8 1.95697 -0.00009 0.00031 -0.00064 -0.00033 1.95664 A9 2.00901 0.00054 0.00138 -0.00174 -0.00036 2.00866 A10 2.15209 -0.00025 -0.00065 0.00086 0.00020 2.15229 A11 2.12205 -0.00029 -0.00071 0.00086 0.00015 2.12220 A12 1.92485 0.00009 0.00022 -0.00030 -0.00008 1.92477 A13 2.21694 -0.00007 -0.00006 0.00003 -0.00003 2.21691 A14 2.14139 -0.00002 -0.00016 0.00027 0.00012 2.14150 A15 1.95390 -0.00016 -0.00000 -0.00026 -0.00027 1.95363 A16 1.87809 0.00012 -0.00015 0.00073 0.00058 1.87867 A17 1.90939 -0.00005 -0.00012 -0.00022 -0.00033 1.90906 A18 1.92188 0.00009 0.00031 -0.00024 0.00008 1.92196 A19 1.88577 0.00003 0.00040 -0.00079 -0.00039 1.88538 A20 1.91479 -0.00003 -0.00047 0.00081 0.00034 1.91513 A21 1.83843 -0.00041 -0.00030 -0.00031 -0.00061 1.83782 A22 1.95738 0.00005 -0.00039 0.00027 -0.00012 1.95727 A23 1.95981 0.00003 0.00131 -0.00318 -0.00188 1.95793 A24 1.93123 0.00054 -0.00034 0.00183 0.00149 1.93272 A25 1.93315 0.00014 -0.00049 0.00113 0.00064 1.93378 A26 1.84584 -0.00032 0.00018 0.00035 0.00053 1.84638 A27 2.09272 -0.00012 -0.00130 0.00152 0.00022 2.09294 A28 2.12893 0.00034 0.00140 -0.00124 0.00015 2.12908 A29 2.06018 -0.00022 -0.00006 -0.00029 -0.00035 2.05983 A30 2.07095 0.00010 0.00030 -0.00041 -0.00011 2.07084 A31 2.13906 0.00003 -0.00052 0.00086 0.00035 2.13940 A32 2.07177 -0.00012 0.00032 -0.00064 -0.00031 2.07146 A33 2.06373 -0.00007 -0.00018 0.00017 -0.00001 2.06372 A34 2.08939 0.00006 0.00041 -0.00066 -0.00024 2.08914 A35 2.12902 0.00001 -0.00029 0.00059 0.00030 2.12932 A36 2.08332 -0.00008 0.00028 -0.00029 -0.00001 2.08331 A37 2.05813 0.00005 -0.00027 0.00037 0.00010 2.05823 A38 2.14060 0.00003 -0.00002 -0.00006 -0.00008 2.14051 A39 2.06342 0.00023 -0.00028 0.00007 -0.00021 2.06321 A40 2.04180 0.00046 0.00067 -0.00061 0.00006 2.04186 A41 2.08526 -0.00042 -0.00072 0.00017 -0.00056 2.08470 A42 2.15562 -0.00003 -0.00001 0.00052 0.00051 2.15613 A43 2.22858 -0.00020 0.00141 -0.00281 -0.00141 2.22718 A44 2.04180 0.00007 -0.00051 0.00110 0.00059 2.04239 A45 2.01278 0.00012 -0.00089 0.00171 0.00082 2.01360 A46 1.96787 0.00013 -0.00041 0.00082 0.00041 1.96828 A47 2.19058 -0.00020 0.00079 -0.00154 -0.00075 2.18983 A48 2.12342 0.00007 -0.00042 0.00075 0.00033 2.12374 A49 1.95017 0.00006 -0.00006 0.00021 0.00015 1.95032 A50 2.09939 -0.00002 -0.00033 0.00056 0.00023 2.09961 A51 2.23359 -0.00004 0.00039 -0.00075 -0.00036 2.23322 A52 1.99481 0.00005 -0.00037 0.00063 0.00027 1.99508 A53 2.10120 0.00002 0.00028 -0.00037 -0.00009 2.10110 A54 2.18713 -0.00007 0.00009 -0.00027 -0.00018 2.18696 A55 2.12179 -0.00005 -0.00023 0.00031 0.00008 2.12187 A56 2.07961 0.00004 0.00009 -0.00012 -0.00003 2.07957 A57 2.08179 0.00001 0.00014 -0.00018 -0.00004 2.08175 A58 2.10414 0.00008 -0.00002 0.00012 0.00010 2.10424 A59 2.10938 0.00002 0.00013 -0.00013 0.00000 2.10938 A60 2.06965 -0.00010 -0.00011 0.00001 -0.00010 2.06955 A61 2.08906 -0.00010 -0.00024 0.00025 0.00001 2.08907 A62 2.09931 0.00003 -0.00006 0.00012 0.00007 2.09937 A63 2.09482 0.00007 0.00030 -0.00037 -0.00007 2.09474 A64 2.09795 0.00007 0.00033 -0.00045 -0.00012 2.09783 A65 2.09258 -0.00066 -0.00044 -0.00007 -0.00051 2.09207 A66 2.09265 0.00059 0.00011 0.00052 0.00063 2.09328 A67 2.08803 0.00003 -0.00019 0.00034 0.00016 2.08819 A68 2.09431 0.00003 0.00031 -0.00044 -0.00013 2.09417 A69 2.10085 -0.00006 -0.00012 0.00010 -0.00002 2.10083 A70 2.10541 -0.00009 -0.00003 -0.00008 -0.00011 2.10530 A71 2.07965 0.00003 0.00029 -0.00043 -0.00013 2.07952 A72 2.09813 0.00005 -0.00027 0.00051 0.00024 2.09837 A73 3.10829 0.00297 0.02261 0.01541 0.03802 3.14631 A74 3.14069 0.00004 0.00061 -0.00029 0.00033 3.14101 D1 -0.00854 0.00011 -0.00060 0.00287 0.00227 -0.00626 D2 3.07832 0.00005 -0.00152 0.00358 0.00206 3.08038 D3 0.00382 -0.00012 0.00047 -0.00273 -0.00227 0.00155 D4 3.13632 -0.00004 0.00043 -0.00129 -0.00086 3.13545 D5 -2.87857 -0.00011 -0.00133 0.00389 0.00257 -2.87600 D6 -0.77670 0.00032 -0.00214 0.00607 0.00393 -0.77277 D7 1.29905 -0.00003 -0.00128 0.00451 0.00323 1.30229 D8 0.00313 -0.00008 -0.00203 0.00241 0.00039 0.00351 D9 3.13585 0.00001 0.00059 -0.00090 -0.00032 3.13553 D10 -0.00552 0.00005 0.00082 -0.00079 0.00003 -0.00549 D11 3.13733 0.00004 0.00123 -0.00163 -0.00040 3.13693 D12 -0.00399 -0.00004 -0.00166 0.00226 0.00060 -0.00338 D13 -3.10835 -0.00003 -0.00146 0.00197 0.00051 -3.10784 D14 0.00050 0.00007 0.00232 -0.00294 -0.00062 -0.00012 D15 -3.13239 -0.00001 -0.00025 0.00032 0.00007 -3.13232 D16 0.00632 -0.00000 0.00054 -0.00096 -0.00042 0.00590 D17 -3.13647 0.00001 0.00015 -0.00016 -0.00001 -3.13648 D18 3.10685 -0.00002 0.00034 -0.00066 -0.00033 3.10653 D19 -0.03594 -0.00001 -0.00005 0.00014 0.00009 -0.03585 D20 1.77986 0.00008 0.00000 0.00068 0.00068 1.78054 D21 -0.33418 -0.00001 -0.00029 0.00066 0.00037 -0.33382 D22 -2.41350 -0.00002 0.00042 -0.00061 -0.00019 -2.41369 D23 -1.31659 0.00008 0.00021 0.00038 0.00058 -1.31601 D24 2.85255 -0.00001 -0.00008 0.00035 0.00026 2.85281 D25 0.77324 -0.00001 0.00063 -0.00092 -0.00030 0.77294 D26 0.01101 -0.00007 0.00056 -0.00217 -0.00161 0.00940 D27 -3.07824 -0.00001 0.00140 -0.00277 -0.00137 -3.07961 D28 -0.00819 -0.00002 -0.00021 0.00006 -0.00014 -0.00833 D29 -3.14041 0.00002 -0.00026 0.00082 0.00057 -3.13985 D30 1.14551 0.00001 0.00227 -0.00327 -0.00101 1.14451 D31 -0.97347 -0.00011 0.00310 -0.00442 -0.00132 -0.97479 D32 -3.01470 -0.00014 0.00339 -0.00668 -0.00329 -3.01799 D33 -3.04913 0.00011 0.00229 -0.00269 -0.00039 -3.04953 D34 1.11507 0.00000 0.00312 -0.00383 -0.00071 1.11436 D35 -0.92617 -0.00003 0.00341 -0.00609 -0.00268 -0.92884 D36 -0.95811 0.00014 0.00215 -0.00232 -0.00017 -0.95828 D37 -3.07709 0.00003 0.00298 -0.00347 -0.00048 -3.07757 D38 1.16486 0.00000 0.00327 -0.00573 -0.00245 1.16241 D39 -0.02864 -0.00019 0.00139 -0.00998 -0.00860 -0.03723 D40 -3.11325 -0.00028 0.00068 -0.00970 -0.00902 -3.12227 D41 2.01853 -0.00031 0.00055 -0.00901 -0.00846 2.01007 D42 -1.06608 -0.00041 -0.00015 -0.00873 -0.00888 -1.07497 D43 -2.17030 -0.00004 -0.00012 -0.00645 -0.00657 -2.17686 D44 1.02828 -0.00013 -0.00082 -0.00617 -0.00699 1.02129 D45 0.10484 -0.00011 0.00211 -0.00396 -0.00185 0.10299 D46 -3.03010 -0.00013 0.00110 -0.00295 -0.00185 -3.03195 D47 -1.94513 0.00030 0.00197 -0.00227 -0.00030 -1.94543 D48 1.20312 0.00027 0.00096 -0.00126 -0.00030 1.20281 D49 2.24495 -0.00024 0.00254 -0.00529 -0.00276 2.24219 D50 -0.88999 -0.00027 0.00152 -0.00428 -0.00276 -0.89274 D51 -3.10885 -0.00001 -0.00055 0.00069 0.00014 -3.10871 D52 -0.02499 -0.00005 0.00173 -0.00307 -0.00134 -0.02633 D53 -0.02202 0.00010 0.00018 0.00039 0.00057 -0.02145 D54 3.06184 0.00006 0.00245 -0.00337 -0.00091 3.06093 D55 0.04929 -0.00011 0.00301 -0.00450 -0.00149 0.04780 D56 -3.12697 -0.00001 0.00087 -0.00185 -0.00098 -3.12795 D57 -3.03634 -0.00021 0.00236 -0.00429 -0.00192 -3.03826 D58 0.07059 -0.00011 0.00022 -0.00164 -0.00141 0.06917 D59 3.13750 -0.00002 0.00057 -0.00098 -0.00040 3.13709 D60 -0.05341 -0.00002 -0.00076 0.00156 0.00079 -0.05262 D61 0.05138 0.00002 -0.00159 0.00259 0.00100 0.05237 D62 -3.13953 0.00002 -0.00293 0.00512 0.00219 -3.13733 D63 -3.10777 -0.00005 -0.00040 0.00027 -0.00013 -3.10790 D64 0.08376 0.00001 -0.00013 -0.00008 -0.00021 0.08355 D65 0.08384 -0.00005 0.00097 -0.00232 -0.00135 0.08250 D66 -3.00781 0.00002 0.00124 -0.00267 -0.00143 -3.00924 D67 -0.03595 0.00004 -0.00056 0.00109 0.00052 -0.03543 D68 3.05324 -0.00002 -0.00085 0.00146 0.00061 3.05385 D69 3.06509 0.00016 -0.00219 0.00359 0.00140 3.06649 D70 -0.04102 0.00004 -0.00003 0.00089 0.00086 -0.04015 D71 0.08189 0.00003 0.00172 -0.00273 -0.00101 0.08088 D72 -3.11902 -0.00004 0.00073 -0.00197 -0.00124 -3.12026 D73 -3.06626 0.00005 0.00272 -0.00373 -0.00101 -3.06728 D74 0.01601 -0.00001 0.00173 -0.00297 -0.00124 0.01477 D75 0.00156 0.00011 -0.00026 0.00217 0.00191 0.00348 D76 3.13325 0.00007 -0.00021 0.00137 0.00117 3.13442 D77 -3.13006 0.00002 -0.00021 0.00058 0.00037 -3.12969 D78 0.00163 -0.00002 -0.00016 -0.00022 -0.00038 0.00125 D79 -3.06158 -0.00005 0.00104 -0.00303 -0.00199 -3.06357 D80 0.07959 -0.00004 0.00093 -0.00266 -0.00173 0.07785 D81 0.09047 -0.00001 0.00099 -0.00219 -0.00120 0.08927 D82 -3.05154 0.00000 0.00088 -0.00182 -0.00094 -3.05249 D83 -3.13899 0.00001 -0.00012 0.00030 0.00018 -3.13881 D84 0.00917 0.00000 -0.00016 0.00027 0.00011 0.00928 D85 0.00302 -0.00000 -0.00001 -0.00007 -0.00007 0.00295 D86 -3.13200 -0.00001 -0.00005 -0.00009 -0.00014 -3.13214 D87 3.13922 -0.00001 0.00013 -0.00029 -0.00017 3.13905 D88 -0.00091 -0.00001 0.00022 -0.00046 -0.00025 -0.00116 D89 -0.00279 0.00001 0.00002 0.00006 0.00008 -0.00271 D90 3.14027 0.00000 0.00011 -0.00011 -0.00000 3.14027 D91 -0.00108 0.00000 -0.00001 0.00004 0.00004 -0.00104 D92 -3.14058 -0.00000 -0.00004 0.00003 -0.00001 -3.14059 D93 3.13410 0.00001 0.00004 0.00007 0.00011 3.13420 D94 -0.00540 0.00000 0.00001 0.00005 0.00006 -0.00535 D95 -0.00114 -0.00000 0.00001 -0.00002 -0.00001 -0.00115 D96 3.14128 -0.00001 0.00001 -0.00012 -0.00011 3.14117 D97 3.13836 0.00000 0.00004 0.00000 0.00004 3.13840 D98 -0.00240 -0.00000 0.00004 -0.00010 -0.00006 -0.00246 D99 0.00138 0.00000 0.00000 0.00001 0.00001 0.00139 D100 -3.14110 -0.00000 -0.00003 0.00003 0.00001 -3.14109 D101 -3.14104 0.00001 -0.00000 0.00011 0.00011 -3.14093 D102 -0.00033 0.00001 -0.00003 0.00013 0.00010 -0.00023 D103 0.00061 -0.00000 -0.00002 -0.00003 -0.00005 0.00056 D104 3.14072 -0.00000 -0.00011 0.00014 0.00003 3.14075 D105 -3.14010 -0.00000 0.00001 -0.00005 -0.00004 -3.14014 D106 0.00002 -0.00000 -0.00008 0.00012 0.00004 0.00005 Item Value Threshold Converged? Maximum Force 0.002973 0.000002 NO RMS Force 0.000264 0.000001 NO Maximum Displacement 0.055410 0.000006 NO RMS Displacement 0.007808 0.000004 NO Predicted change in Energy=-6.733813D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191073 5.359353 7.719034 2 9 0 -0.352502 7.434649 1.466633 3 9 0 2.963360 10.147249 4.813234 4 8 0 2.720315 5.927771 5.045358 5 1 0 1.774298 5.737154 4.986608 6 7 0 5.161747 6.076587 1.639791 7 7 0 4.906932 8.140094 2.525555 8 7 0 4.744343 7.192763 3.474445 9 7 0 1.880084 7.729687 8.746054 10 7 0 -0.099693 9.144052 15.944819 11 6 0 5.154498 7.420964 1.446641 12 6 0 4.895085 5.972012 2.928783 13 6 0 4.409943 7.546708 4.830106 14 6 0 2.908904 7.317719 5.134290 15 6 0 2.014122 8.098986 4.121173 16 6 0 1.189270 7.398988 3.235141 17 6 0 0.435415 8.117680 2.319986 18 6 0 0.429889 9.512776 2.299944 19 6 0 1.272834 10.208264 3.152984 20 6 0 2.054487 9.489720 4.019182 21 6 0 2.557918 7.844053 6.469824 22 6 0 2.200666 7.123797 7.591900 23 6 0 1.762358 5.505873 9.337290 24 6 0 1.639982 6.852884 9.724132 25 6 0 1.269825 7.320722 11.067942 26 6 0 1.102648 6.428662 12.134926 27 6 0 0.750277 6.892223 13.392323 28 6 0 0.560978 8.264706 13.597925 29 6 0 0.728299 9.166011 12.537740 30 6 0 1.080225 8.692276 11.285170 31 6 0 0.196821 8.747019 14.893786 32 1 0 5.344751 7.884607 0.487803 33 1 0 4.803060 5.060966 3.502202 34 1 0 1.156650 6.316394 3.199886 35 1 0 -0.279931 10.011252 1.639038 36 1 0 2.573597 8.922161 6.594708 37 1 0 1.608596 4.622933 9.943314 38 1 0 1.251447 5.363113 11.997733 39 1 0 0.622962 6.197733 14.215321 40 1 0 0.581317 10.228088 12.700863 41 1 0 1.211371 9.380999 10.458162 42 1 0 4.664300 8.595302 4.969386 43 1 0 4.992483 6.931048 5.519863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061809 0.000000 3 F 5.653676 5.436256 0.000000 4 O 2.784195 4.951783 4.232842 0.000000 5 H 2.789729 4.449156 4.570872 0.966817 0.000000 6 N 6.804155 5.681660 5.610164 4.192925 4.774014 7 N 6.486959 5.411157 3.611041 4.003133 4.652343 8 N 5.281772 5.483398 3.700438 2.857387 3.636839 9 N 2.601916 7.619807 4.741853 4.200957 4.256150 10 N 9.339973 14.580941 11.588826 11.708765 11.627605 11 C 7.237061 5.507054 4.854654 4.594087 5.176132 12 C 5.534758 5.640422 4.971451 3.035041 3.745546 13 C 4.248978 5.831500 2.975853 2.349922 3.200876 14 C 3.321352 4.909394 2.848207 1.405500 1.951237 15 C 4.525650 3.617850 2.361225 2.463129 2.526805 16 C 5.026830 2.346477 3.631902 2.790245 2.484268 17 C 6.311927 1.347426 4.089736 4.176616 3.817117 18 C 7.051186 2.371741 3.624591 5.063162 4.825030 19 C 6.723386 3.630212 2.370239 4.898868 4.858443 20 C 5.546845 4.066008 1.374377 3.766145 3.885379 21 C 2.805145 5.802592 2.865901 2.393243 2.693142 22 C 1.769044 6.643357 4.176596 2.861012 2.981965 23 C 1.680482 8.374966 6.591803 4.417733 4.356842 24 C 2.560225 8.514384 6.059793 4.890182 4.868986 25 C 3.988841 9.738073 7.069561 6.349469 6.304348 26 C 4.672065 10.813970 8.420054 7.289013 7.213026 27 C 6.050768 11.988847 9.438947 8.630357 8.546277 28 C 6.757192 12.193920 9.299796 9.125262 9.056238 29 C 6.312708 11.257671 8.101008 8.401793 8.358874 30 C 5.005966 10.001900 6.895586 7.019092 6.991879 31 C 8.181099 13.502315 10.546654 10.550248 10.473772 32 H 8.283314 5.798212 5.431383 5.611433 6.131797 33 H 4.969224 6.029738 5.565391 2.733223 3.440072 34 H 4.733778 2.555817 4.532388 2.449865 1.977216 35 H 8.044400 2.583385 4.540148 6.105678 5.804653 36 H 3.755534 6.088671 2.196909 3.374668 3.656383 37 H 2.414335 9.143619 7.659711 5.189267 5.083097 38 H 4.380660 10.852096 8.799752 7.128249 7.040537 39 H 6.735251 12.845643 10.463049 9.410632 9.311652 40 H 7.149441 11.613924 8.239864 9.037411 9.005632 41 H 4.963494 9.331751 5.960018 6.595464 6.597908 42 H 4.914141 6.227737 2.307839 3.301602 4.064655 43 H 3.892875 6.726898 3.867895 2.528728 3.473680 6 7 8 9 10 6 N 0.000000 7 N 2.259994 0.000000 8 N 2.187701 1.350653 0.000000 9 N 8.000064 6.929996 6.023464 0.000000 10 N 15.547538 14.357955 13.519706 7.598827 0.000000 11 C 1.358201 1.320035 2.081416 8.006155 15.516853 12 C 1.320434 2.205292 1.345624 6.783826 14.297792 13 C 3.592295 2.431061 1.440457 4.665652 12.100627 14 C 4.339036 3.387316 2.477808 3.777966 11.369024 15 C 4.489421 3.303943 2.948492 4.641538 12.056492 16 C 4.480453 3.856651 3.569081 5.563879 12.893510 17 C 5.192970 4.476296 4.555777 6.597875 13.673912 18 C 5.885039 4.688185 5.037502 6.843596 13.660126 19 C 5.872321 4.228199 4.609551 6.147726 12.909200 20 C 5.192884 3.491254 3.578837 5.046925 12.123564 21 C 5.764814 4.600300 3.765225 2.377764 9.926149 22 C 6.729952 5.833059 4.840297 1.342366 8.896311 23 C 8.434042 7.951553 6.790492 2.304076 7.769364 24 C 8.852233 8.009330 6.986498 1.335316 6.853676 25 C 10.275455 9.320530 8.351637 2.435330 5.383683 26 C 11.258246 10.475761 9.426012 3.712348 4.830555 27 C 12.579680 11.701351 10.696130 4.854445 3.508336 28 C 12.998151 11.895386 11.006109 5.056376 2.591843 29 C 12.164099 10.897583 10.107701 4.215035 3.506315 30 C 10.795092 9.574939 8.756810 2.830807 4.827902 31 C 14.403128 13.248646 12.389391 6.454685 1.161993 32 H 2.151628 2.099856 3.123967 8.956932 16.436165 33 H 2.151445 3.231974 2.132786 6.569920 13.983108 34 H 4.304905 4.224360 3.703369 5.768945 13.115158 35 H 6.715166 5.584863 6.046149 7.770513 14.333174 36 H 6.272720 4.755427 4.176002 2.555629 9.727296 37 H 9.148032 8.847179 7.634343 3.340517 7.705636 38 H 11.094434 10.525984 9.391186 4.070537 5.630326 39 H 13.370087 12.600627 11.547393 5.817227 3.492018 40 H 12.671330 11.252002 10.567438 4.854824 3.487429 41 H 10.212163 8.838736 8.126657 2.470895 5.646100 42 H 4.204473 2.497678 2.051432 4.771201 11.977349 43 H 3.976646 3.230323 2.076969 4.553367 11.811323 11 12 13 14 15 11 C 0.000000 12 C 2.088900 0.000000 13 C 3.466701 2.515962 0.000000 14 C 4.318809 3.258850 1.548574 0.000000 15 C 4.180287 3.774356 2.558819 1.561224 0.000000 16 C 4.349971 3.982861 3.597009 2.563301 1.398367 17 C 4.849524 4.986299 4.735354 3.831239 2.395191 18 C 5.236959 5.733274 5.109596 4.358590 2.797404 19 C 5.074245 5.578244 4.442755 3.867500 2.436381 20 C 4.528552 4.651047 3.159282 2.586713 1.395053 21 C 5.670414 4.637441 2.491402 1.477792 2.424225 22 C 6.824781 5.507374 3.561918 2.564967 3.609950 23 C 8.799803 7.148443 5.611544 4.718322 5.830566 24 C 9.010627 7.586066 5.666177 4.784651 5.752034 25 C 10.376424 9.011517 6.987274 6.155877 7.029742 26 C 11.473517 9.967155 8.096210 7.284359 8.236565 27 C 12.742687 11.292117 9.334509 8.546100 9.434395 28 C 13.017912 11.741871 9.602328 8.834176 9.588948 29 C 12.068509 10.949694 8.693921 7.936139 8.580821 30 C 10.724393 9.580304 7.353040 6.562531 7.248932 31 C 14.393148 13.150500 10.975827 10.229666 10.944027 32 H 1.081911 3.133465 4.454620 5.276794 4.933602 33 H 3.149354 1.080409 2.845485 3.368156 4.170236 34 H 4.502969 3.764039 3.841250 2.795525 2.182122 35 H 6.023257 6.690268 6.184804 5.444316 3.883353 36 H 5.951238 5.247065 2.894452 2.195333 2.666272 37 H 9.622674 7.862867 6.522338 5.663866 6.792990 38 H 11.436525 9.792483 8.131363 7.326288 8.372985 39 H 13.604055 12.070126 10.209957 9.431067 10.365419 40 H 12.468017 11.498536 9.154069 8.434508 8.955282 41 H 10.029830 9.048894 6.728335 5.956707 6.515013 42 H 3.745544 3.331513 1.087955 2.177344 2.826524 43 H 4.105777 2.764586 1.092774 2.153945 3.491568 16 17 18 19 20 16 C 0.000000 17 C 1.386479 0.000000 18 C 2.432972 1.395251 0.000000 19 C 2.811720 2.401187 1.386340 0.000000 20 C 2.394678 2.718668 2.365509 1.370251 0.000000 21 C 3.540403 4.669159 4.970014 4.271108 2.994546 22 C 4.481072 5.647742 6.070228 5.484414 4.287572 23 C 6.414713 7.604267 8.207008 7.784456 6.651214 24 C 6.527509 7.607369 7.978591 7.387378 6.298505 25 C 7.833607 8.823725 9.076804 8.425228 7.416553 26 C 8.952944 9.981534 10.329144 9.746263 8.725902 27 C 10.179287 11.144395 11.402229 10.775587 9.813447 28 C 10.417846 11.279597 11.367464 10.648050 9.771568 29 C 9.480149 10.275567 10.248012 9.458143 8.627247 30 C 8.153985 9.006691 9.046018 8.274526 7.374259 31 C 11.778207 12.591801 12.619254 11.880214 11.057104 32 H 5.005168 5.245264 5.485495 5.392873 5.086537 33 H 4.312441 5.460536 6.355208 6.251330 5.237918 34 H 1.083658 2.130501 3.399255 3.893886 3.398140 35 H 3.395588 2.135656 1.090467 2.177595 3.374401 36 H 3.939938 4.846882 4.836250 3.897630 2.687924 37 H 7.271994 8.467865 9.149919 8.798707 7.679829 38 H 8.996204 10.095164 10.580254 10.084916 9.018372 39 H 11.060203 12.050742 12.369438 11.784821 10.809611 40 H 9.898147 10.594230 10.426587 9.572909 8.836685 41 H 7.490053 8.272121 8.196621 7.352127 6.494854 42 H 4.063817 5.013074 5.089000 4.171691 2.917875 43 H 4.461317 5.693344 6.152273 5.493455 4.175005 21 22 23 24 25 21 C 0.000000 22 C 1.380382 0.000000 23 C 3.784490 2.419954 0.000000 24 C 3.523570 2.221300 1.406791 0.000000 25 C 4.803723 3.603902 2.555664 1.470277 0.000000 26 C 6.017850 4.725245 3.018860 2.506116 1.400776 27 C 7.217655 5.983491 4.403358 3.774752 2.419977 28 C 7.414482 6.329502 5.216079 4.261897 2.791842 29 C 6.474156 5.549760 4.970791 3.754746 2.420464 30 C 5.107898 4.166025 3.796407 2.476597 1.401534 31 C 8.795071 7.743887 6.620466 5.691730 4.221699 32 H 6.599443 7.805914 9.838971 10.004975 11.351755 33 H 4.646829 5.268145 6.594852 7.206140 8.650473 34 H 3.871664 4.586028 6.220253 6.564085 7.932703 35 H 6.007214 7.065927 9.150544 8.889887 9.926979 36 H 1.085430 2.089876 4.455433 3.866113 4.926890 37 H 4.831352 3.483391 1.081892 2.240917 2.942383 38 H 6.198364 4.838635 2.712815 2.745841 2.167276 39 H 8.151513 6.871423 5.056884 4.651273 3.403753 40 H 6.958191 6.193578 5.916737 4.623170 3.404886 41 H 4.481321 3.780096 4.071430 2.667185 2.149416 42 H 2.693053 3.887466 6.086413 5.898315 7.095026 43 H 2.768232 3.482058 5.199767 5.377847 6.692623 26 27 28 29 30 26 C 0.000000 27 C 1.385678 0.000000 28 C 2.409322 1.400649 0.000000 29 C 2.792038 2.429179 1.401549 0.000000 30 C 2.417961 2.790905 2.408582 1.384632 0.000000 31 C 3.715725 2.449688 1.429857 2.451321 3.715576 32 H 12.480812 13.733924 13.960812 12.967444 11.637081 33 H 9.491447 10.844033 11.409770 10.728282 9.360583 34 H 8.935908 10.216775 10.595752 9.772375 8.427483 35 H 11.176320 12.203663 12.114971 10.977826 9.830442 36 H 6.251019 7.324801 7.316278 6.227697 4.927823 37 H 2.884407 4.216877 5.264617 5.305236 4.317326 38 H 1.084600 2.129373 3.384761 3.876510 3.408869 39 H 2.147434 1.084366 2.158101 3.411166 3.875257 40 H 3.876558 3.410962 2.158704 1.084536 2.147512 41 H 3.397007 3.875039 3.395178 2.145746 1.084197 42 H 8.290033 9.442771 9.560242 8.549724 7.262515 43 H 7.690400 8.942787 9.309778 8.510518 7.186547 31 32 33 34 35 31 C 0.000000 32 H 15.322444 0.000000 33 H 12.828586 4.165690 0.000000 34 H 11.982341 5.230189 3.868307 0.000000 35 H 13.323435 6.122500 7.335769 4.260515 0.000000 36 H 8.634491 6.786023 5.426134 4.508056 5.821289 37 H 6.596087 10.677268 7.203083 6.967487 10.077773 38 H 4.577136 12.473635 9.212997 8.849850 11.456564 39 H 2.672222 14.614568 11.555795 11.028994 13.172738 40 H 2.674007 13.316945 11.363874 10.290816 11.097420 41 H 4.594127 10.896425 8.941381 7.878918 8.966501 42 H 10.884626 4.588322 3.829284 4.541823 6.127116 43 H 10.684875 5.133712 2.757543 4.524787 7.235109 36 37 38 39 40 36 H 0.000000 37 H 5.534234 0.000000 38 H 6.603603 2.212704 0.000000 39 H 8.324736 4.658488 2.451383 0.000000 40 H 6.554369 6.330650 4.960992 4.305703 0.000000 41 H 4.122192 4.802296 4.302941 4.959401 2.478757 42 H 2.668247 7.060949 8.455310 10.371502 8.894519 43 H 3.312224 6.028681 7.643073 9.759173 9.049619 41 42 43 41 H 0.000000 42 H 6.531974 0.000000 43 H 6.684748 1.783388 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167016 0.0585181 0.0553590 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.7009370665 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= 0.005186 -0.003453 0.003340 Rot= 1.000000 0.000114 -0.000011 -0.000213 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3426. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1710 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3426. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2489 1734. Error on total polarization charges = 0.01018 SCF Done: E(RPBE1PBE) = -1753.10333316 A.U. after 10 cycles NFock= 10 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 0.000031028 -0.000102829 0.000183664 2 9 0.000043632 -0.000027720 0.000113116 3 9 -0.000131117 0.000125487 -0.000207307 4 8 -0.000264490 -0.000369960 0.000110172 5 1 0.000229968 -0.000005260 -0.000167777 6 7 -0.000127132 -0.000550695 -0.000046623 7 7 -0.000250529 0.000570302 0.000116461 8 7 0.000168839 0.000020550 -0.000464493 9 7 0.000010135 0.000012071 -0.000329957 10 7 -0.000016179 -0.000120741 0.000179690 11 6 0.000102038 -0.000208426 0.000885432 12 6 0.000044920 0.000026531 -0.000462834 13 6 0.000119991 -0.000008515 0.000011717 14 6 0.000194094 0.000547567 -0.000147250 15 6 -0.000235315 -0.000504134 -0.000227894 16 6 0.000095666 0.000189122 0.000021592 17 6 -0.000026803 -0.000322428 -0.000164690 18 6 0.000092185 0.000459954 0.000043306 19 6 0.000147461 -0.000311611 0.000107096 20 6 -0.000207761 0.000576776 0.000133809 21 6 -0.000026244 -0.000008824 0.000070301 22 6 -0.000041035 0.000180279 0.000092278 23 6 -0.000032433 0.000137151 0.000017307 24 6 0.000051616 -0.000307091 0.000089059 25 6 0.000005939 -0.000006160 0.000061485 26 6 -0.000008282 -0.000137043 0.000056456 27 6 0.000010099 -0.000132752 0.000043290 28 6 -0.000005282 -0.000163600 0.000139169 29 6 0.000003529 0.000169890 -0.000070321 30 6 -0.000027851 0.000136467 0.000104624 31 6 0.000045653 0.000254386 -0.000388028 32 1 -0.000043206 -0.000033847 0.000109071 33 1 0.000035409 0.000052195 -0.000046779 34 1 -0.000014773 0.000001385 0.000029625 35 1 -0.000002821 -0.000027876 0.000048827 36 1 0.000042146 -0.000051488 0.000003423 37 1 -0.000001051 0.000015032 -0.000023874 38 1 -0.000023171 0.000068773 0.000035438 39 1 0.000014610 -0.000006639 -0.000050656 40 1 0.000016185 -0.000018304 -0.000033104 41 1 -0.000015749 0.000000625 0.000056133 42 1 0.000001271 -0.000158584 0.000060147 43 1 -0.000005189 0.000039986 -0.000091099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000885432 RMS 0.000194982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000652645 RMS 0.000139762 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -6.07D-05 DEPred=-6.73D-05 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 4.49D-02 DXNew= 2.3972D-01 1.3460D-01 Trust test= 9.02D-01 RLast= 4.49D-02 DXMaxT set to 1.43D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00820 0.01089 0.01163 0.01200 Eigenvalues --- 0.01291 0.01449 0.01569 0.01659 0.01693 Eigenvalues --- 0.01726 0.01796 0.01834 0.01973 0.02044 Eigenvalues --- 0.02078 0.02078 0.02093 0.02139 0.02143 Eigenvalues --- 0.02148 0.02181 0.02181 0.02197 0.02211 Eigenvalues --- 0.02212 0.02215 0.02254 0.02291 0.02329 Eigenvalues --- 0.02348 0.02453 0.02484 0.02524 0.02617 Eigenvalues --- 0.03338 0.04491 0.05488 0.06787 0.07226 Eigenvalues --- 0.07945 0.08472 0.09376 0.11657 0.12816 Eigenvalues --- 0.15800 0.15989 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16012 0.16043 Eigenvalues --- 0.16158 0.17218 0.19322 0.22032 0.22125 Eigenvalues --- 0.22943 0.23028 0.23481 0.23536 0.23612 Eigenvalues --- 0.23758 0.24013 0.24441 0.24871 0.24975 Eigenvalues --- 0.24995 0.24999 0.25226 0.25466 0.25864 Eigenvalues --- 0.26780 0.27762 0.28404 0.31529 0.32883 Eigenvalues --- 0.34322 0.34528 0.34950 0.35090 0.35247 Eigenvalues --- 0.35334 0.35374 0.35420 0.35441 0.35552 Eigenvalues --- 0.35626 0.35795 0.35803 0.35885 0.36967 Eigenvalues --- 0.39813 0.41050 0.41696 0.42450 0.42571 Eigenvalues --- 0.43379 0.43743 0.44412 0.45522 0.45578 Eigenvalues --- 0.46667 0.46726 0.46819 0.47206 0.48076 Eigenvalues --- 0.48739 0.49969 0.51678 0.52021 0.52500 Eigenvalues --- 0.53809 0.54108 0.54361 0.55964 0.57097 Eigenvalues --- 0.59712 0.64160 1.26771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.97790813D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10466 -0.07931 0.03249 -0.05784 Iteration 1 RMS(Cart)= 0.00591759 RMS(Int)= 0.00001192 Iteration 2 RMS(Cart)= 0.00001766 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34301 0.00013 0.00034 0.00036 0.00070 3.34371 R2 3.17565 -0.00003 0.00033 0.00004 0.00037 3.17602 R3 2.54627 -0.00008 -0.00021 -0.00019 -0.00040 2.54587 R4 2.59720 -0.00015 0.00006 -0.00047 -0.00041 2.59679 R5 1.82702 -0.00021 0.00018 -0.00034 -0.00016 1.82686 R6 2.65601 0.00038 0.00024 0.00078 0.00103 2.65704 R7 2.56663 0.00017 -0.00004 0.00025 0.00021 2.56684 R8 2.49526 -0.00053 -0.00008 -0.00053 -0.00060 2.49465 R9 2.55236 -0.00037 0.00010 -0.00038 -0.00028 2.55209 R10 2.49450 -0.00010 -0.00001 -0.00013 -0.00014 2.49437 R11 2.54286 0.00020 0.00010 0.00022 0.00033 2.54319 R12 2.72207 -0.00008 -0.00015 -0.00014 -0.00029 2.72178 R13 2.53670 -0.00012 -0.00001 -0.00031 -0.00032 2.53638 R14 2.52338 0.00024 -0.00007 0.00041 0.00034 2.52372 R15 2.19585 0.00013 -0.00004 0.00009 0.00005 2.19590 R16 2.04451 -0.00012 0.00004 -0.00023 -0.00019 2.04433 R17 2.04168 -0.00007 0.00005 -0.00015 -0.00010 2.04158 R18 2.92638 0.00001 -0.00010 -0.00005 -0.00015 2.92623 R19 2.05594 -0.00014 0.00009 -0.00031 -0.00022 2.05571 R20 2.06504 -0.00008 0.00008 -0.00023 -0.00015 2.06490 R21 2.95029 0.00028 -0.00068 0.00129 0.00061 2.95089 R22 2.79262 0.00018 0.00027 0.00024 0.00051 2.79313 R23 2.64253 -0.00015 0.00005 -0.00032 -0.00027 2.64226 R24 2.63627 0.00054 -0.00024 0.00114 0.00091 2.63718 R25 2.62007 -0.00006 0.00007 -0.00010 -0.00003 2.62004 R26 2.04782 -0.00000 0.00004 0.00001 0.00005 2.04787 R27 2.63664 0.00027 -0.00002 0.00063 0.00060 2.63724 R28 2.61980 -0.00015 -0.00017 -0.00046 -0.00063 2.61917 R29 2.06068 -0.00004 -0.00000 -0.00011 -0.00011 2.06057 R30 2.58940 -0.00030 -0.00010 -0.00058 -0.00068 2.58872 R31 2.60854 0.00014 -0.00000 0.00019 0.00018 2.60872 R32 2.05117 -0.00005 0.00003 -0.00017 -0.00014 2.05103 R33 2.65845 -0.00017 -0.00009 -0.00041 -0.00050 2.65795 R34 2.04448 -0.00003 0.00001 -0.00007 -0.00006 2.04442 R35 2.77842 0.00014 -0.00002 0.00030 0.00028 2.77871 R36 2.64708 0.00009 -0.00005 0.00019 0.00014 2.64722 R37 2.64851 0.00015 -0.00001 0.00031 0.00030 2.64882 R38 2.61855 -0.00006 -0.00002 -0.00016 -0.00018 2.61837 R39 2.04960 -0.00008 0.00007 -0.00017 -0.00010 2.04949 R40 2.64684 0.00010 -0.00002 0.00023 0.00021 2.64706 R41 2.04916 -0.00004 0.00005 -0.00009 -0.00004 2.04911 R42 2.64854 0.00007 -0.00003 0.00015 0.00012 2.64866 R43 2.70204 -0.00015 0.00004 -0.00032 -0.00028 2.70176 R44 2.61658 -0.00012 0.00001 -0.00025 -0.00025 2.61633 R45 2.04948 -0.00002 0.00004 -0.00005 -0.00001 2.04947 R46 2.04884 -0.00004 0.00003 -0.00011 -0.00009 2.04875 A1 1.55442 0.00007 -0.00004 -0.00004 -0.00008 1.55434 A2 1.90722 0.00011 -0.00044 0.00067 0.00022 1.90744 A3 1.78865 -0.00047 0.00028 -0.00124 -0.00096 1.78769 A4 1.78717 -0.00062 0.00030 -0.00158 -0.00128 1.78589 A5 1.91551 0.00033 -0.00021 0.00082 0.00061 1.91612 A6 2.11389 -0.00028 -0.00005 -0.00072 -0.00077 2.11312 A7 2.25307 -0.00005 0.00025 -0.00012 0.00013 2.25320 A8 1.95664 0.00009 0.00011 0.00005 0.00015 1.95679 A9 2.00866 0.00065 -0.00033 0.00175 0.00142 2.01007 A10 2.15229 -0.00031 0.00015 -0.00077 -0.00062 2.15167 A11 2.12220 -0.00035 0.00018 -0.00095 -0.00077 2.12143 A12 1.92477 0.00011 -0.00004 0.00025 0.00021 1.92498 A13 2.21691 -0.00007 -0.00004 -0.00011 -0.00015 2.21676 A14 2.14150 -0.00004 0.00008 -0.00014 -0.00006 2.14144 A15 1.95363 -0.00011 0.00005 -0.00040 -0.00035 1.95329 A16 1.87867 0.00007 -0.00013 0.00069 0.00056 1.87924 A17 1.90906 -0.00001 0.00023 -0.00043 -0.00020 1.90886 A18 1.92196 0.00004 -0.00027 0.00046 0.00019 1.92215 A19 1.88538 0.00005 -0.00004 -0.00001 -0.00005 1.88533 A20 1.91513 -0.00004 0.00017 -0.00033 -0.00016 1.91497 A21 1.83782 -0.00018 0.00024 -0.00135 -0.00111 1.83671 A22 1.95727 -0.00007 -0.00007 -0.00083 -0.00090 1.95637 A23 1.95793 0.00012 0.00026 -0.00024 0.00002 1.95795 A24 1.93272 0.00025 -0.00022 0.00128 0.00106 1.93377 A25 1.93378 -0.00004 0.00006 0.00035 0.00040 1.93419 A26 1.84638 -0.00007 -0.00026 0.00083 0.00057 1.84694 A27 2.09294 -0.00020 0.00059 -0.00115 -0.00056 2.09238 A28 2.12908 0.00031 -0.00076 0.00143 0.00067 2.12975 A29 2.05983 -0.00011 0.00015 -0.00023 -0.00008 2.05975 A30 2.07084 0.00012 -0.00008 0.00058 0.00050 2.07134 A31 2.13940 -0.00007 0.00015 -0.00050 -0.00035 2.13905 A32 2.07146 -0.00005 -0.00011 -0.00004 -0.00015 2.07131 A33 2.06372 -0.00008 0.00011 -0.00026 -0.00015 2.06357 A34 2.08914 0.00014 -0.00014 0.00049 0.00035 2.08949 A35 2.12932 -0.00006 0.00004 -0.00026 -0.00022 2.12910 A36 2.08331 -0.00005 -0.00021 -0.00051 -0.00072 2.08259 A37 2.05823 0.00001 0.00014 0.00023 0.00037 2.05860 A38 2.14051 0.00003 0.00006 0.00025 0.00031 2.14082 A39 2.06321 0.00017 0.00037 0.00110 0.00148 2.06468 A40 2.04186 0.00033 -0.00029 0.00150 0.00121 2.04307 A41 2.08470 -0.00026 0.00057 -0.00095 -0.00038 2.08433 A42 2.15613 -0.00007 -0.00026 -0.00065 -0.00091 2.15522 A43 2.22718 0.00037 0.00017 0.00082 0.00099 2.22817 A44 2.04239 -0.00019 -0.00017 -0.00023 -0.00040 2.04199 A45 2.01360 -0.00018 -0.00000 -0.00058 -0.00058 2.01302 A46 1.96828 -0.00013 -0.00010 -0.00008 -0.00018 1.96810 A47 2.18983 0.00025 0.00013 0.00042 0.00055 2.19038 A48 2.12374 -0.00013 -0.00001 -0.00043 -0.00044 2.12331 A49 1.95032 0.00002 -0.00006 0.00010 0.00004 1.95035 A50 2.09961 -0.00002 0.00018 -0.00017 0.00000 2.09962 A51 2.23322 0.00000 -0.00012 0.00008 -0.00004 2.23319 A52 1.99508 -0.00005 0.00010 -0.00002 0.00008 1.99516 A53 2.10110 0.00006 -0.00012 0.00006 -0.00005 2.10105 A54 2.18696 -0.00001 0.00001 -0.00004 -0.00003 2.18693 A55 2.12187 -0.00004 0.00014 -0.00023 -0.00010 2.12177 A56 2.07957 0.00003 -0.00005 0.00014 0.00009 2.07967 A57 2.08175 0.00001 -0.00009 0.00009 0.00000 2.08175 A58 2.10424 -0.00002 0.00006 -0.00007 -0.00001 2.10423 A59 2.10938 0.00004 -0.00008 0.00019 0.00011 2.10949 A60 2.06955 -0.00002 0.00002 -0.00012 -0.00010 2.06945 A61 2.08907 -0.00004 0.00008 -0.00017 -0.00009 2.08898 A62 2.09937 -0.00002 0.00007 -0.00016 -0.00009 2.09928 A63 2.09474 0.00006 -0.00015 0.00033 0.00018 2.09492 A64 2.09783 0.00009 -0.00017 0.00034 0.00018 2.09801 A65 2.09207 0.00003 0.00000 -0.00006 -0.00006 2.09201 A66 2.09328 -0.00012 0.00016 -0.00028 -0.00012 2.09316 A67 2.08819 -0.00007 0.00013 -0.00027 -0.00014 2.08805 A68 2.09417 0.00007 -0.00016 0.00034 0.00018 2.09435 A69 2.10083 0.00000 0.00003 -0.00007 -0.00004 2.10079 A70 2.10530 0.00002 -0.00001 0.00007 0.00006 2.10535 A71 2.07952 0.00003 -0.00014 0.00018 0.00004 2.07956 A72 2.09837 -0.00005 0.00015 -0.00025 -0.00010 2.09827 A73 3.14631 -0.00039 0.00410 -0.00894 -0.00484 3.14147 A74 3.14101 0.00002 0.00007 0.00082 0.00090 3.14191 D1 -0.00626 0.00002 -0.00055 0.00105 0.00050 -0.00576 D2 3.08038 -0.00003 -0.00016 -0.00068 -0.00084 3.07954 D3 0.00155 -0.00003 0.00061 -0.00129 -0.00068 0.00087 D4 3.13545 -0.00001 0.00004 -0.00041 -0.00037 3.13508 D5 -2.87600 0.00003 0.00145 0.00406 0.00551 -2.87049 D6 -0.77277 0.00017 0.00129 0.00430 0.00559 -0.76718 D7 1.30229 0.00011 0.00109 0.00463 0.00571 1.30800 D8 0.00351 -0.00010 -0.00031 -0.00278 -0.00309 0.00042 D9 3.13553 0.00002 -0.00002 0.00056 0.00054 3.13608 D10 -0.00549 0.00005 0.00009 0.00123 0.00132 -0.00417 D11 3.13693 0.00005 -0.00012 0.00147 0.00135 3.13828 D12 -0.00338 -0.00008 -0.00031 -0.00212 -0.00242 -0.00581 D13 -3.10784 -0.00006 -0.00008 -0.00148 -0.00156 -3.10940 D14 -0.00012 0.00011 0.00039 0.00308 0.00347 0.00335 D15 -3.13232 -0.00001 0.00010 -0.00020 -0.00010 -3.13242 D16 0.00590 0.00002 0.00014 0.00056 0.00070 0.00660 D17 -3.13648 0.00002 0.00034 0.00034 0.00067 -3.13580 D18 3.10653 -0.00001 -0.00012 -0.00015 -0.00028 3.10625 D19 -0.03585 -0.00001 0.00008 -0.00038 -0.00030 -0.03615 D20 1.78054 0.00001 -0.00051 0.00073 0.00022 1.78076 D21 -0.33382 -0.00001 -0.00012 -0.00006 -0.00018 -0.33400 D22 -2.41369 0.00000 -0.00038 0.00018 -0.00020 -2.41389 D23 -1.31601 0.00003 -0.00022 0.00149 0.00126 -1.31475 D24 2.85281 0.00000 0.00017 0.00070 0.00086 2.85368 D25 0.77294 0.00002 -0.00009 0.00094 0.00085 0.77379 D26 0.00940 -0.00000 0.00031 -0.00049 -0.00017 0.00923 D27 -3.07961 0.00003 -0.00006 0.00114 0.00108 -3.07853 D28 -0.00833 -0.00002 0.00016 -0.00052 -0.00036 -0.00869 D29 -3.13985 -0.00001 -0.00007 0.00000 -0.00007 -3.13992 D30 1.14451 -0.00004 0.00025 0.00315 0.00339 1.14790 D31 -0.97479 0.00002 0.00031 0.00426 0.00457 -0.97022 D32 -3.01799 -0.00002 0.00073 0.00223 0.00296 -3.01503 D33 -3.04953 -0.00000 -0.00006 0.00407 0.00400 -3.04552 D34 1.11436 0.00006 -0.00000 0.00518 0.00518 1.11954 D35 -0.92884 0.00002 0.00042 0.00315 0.00357 -0.92527 D36 -0.95828 0.00000 -0.00004 0.00392 0.00389 -0.95439 D37 -3.07757 0.00007 0.00002 0.00504 0.00506 -3.07251 D38 1.16241 0.00002 0.00044 0.00300 0.00345 1.16586 D39 -0.03723 0.00001 0.00008 -0.00653 -0.00645 -0.04368 D40 -3.12227 -0.00001 0.00049 -0.00744 -0.00695 -3.12921 D41 2.01007 -0.00010 0.00019 -0.00792 -0.00773 2.00234 D42 -1.07497 -0.00013 0.00060 -0.00882 -0.00822 -1.08319 D43 -2.17686 -0.00005 -0.00002 -0.00630 -0.00632 -2.18318 D44 1.02129 -0.00008 0.00039 -0.00720 -0.00681 1.01447 D45 0.10299 0.00001 0.00051 0.00223 0.00274 0.10573 D46 -3.03195 -0.00002 0.00083 0.00033 0.00116 -3.03079 D47 -1.94543 0.00018 0.00001 0.00385 0.00386 -1.94158 D48 1.20281 0.00015 0.00033 0.00195 0.00228 1.20509 D49 2.24219 -0.00005 0.00041 0.00162 0.00202 2.24422 D50 -0.89274 -0.00009 0.00072 -0.00028 0.00045 -0.89230 D51 -3.10871 -0.00001 0.00033 -0.00044 -0.00011 -3.10882 D52 -0.02633 0.00000 -0.00053 0.00029 -0.00023 -0.02656 D53 -0.02145 0.00003 -0.00009 0.00048 0.00039 -0.02106 D54 3.06093 0.00004 -0.00095 0.00122 0.00027 3.06119 D55 0.04780 0.00005 -0.00098 0.00316 0.00219 0.04999 D56 -3.12795 -0.00002 -0.00031 -0.00016 -0.00047 -3.12842 D57 -3.03826 0.00003 -0.00058 0.00230 0.00172 -3.03655 D58 0.06917 -0.00004 0.00008 -0.00102 -0.00094 0.06823 D59 3.13709 0.00003 0.00007 0.00049 0.00055 3.13765 D60 -0.05262 -0.00001 0.00014 -0.00011 0.00003 -0.05258 D61 0.05237 0.00001 0.00089 -0.00021 0.00068 0.05306 D62 -3.13733 -0.00002 0.00096 -0.00080 0.00016 -3.13717 D63 -3.10790 -0.00004 -0.00012 -0.00045 -0.00057 -3.10847 D64 0.08355 -0.00001 0.00001 0.00016 0.00018 0.08373 D65 0.08250 -0.00000 -0.00020 0.00017 -0.00003 0.08247 D66 -3.00924 0.00003 -0.00006 0.00078 0.00072 -3.00852 D67 -0.03543 -0.00000 0.00018 -0.00064 -0.00046 -0.03589 D68 3.05385 -0.00004 0.00004 -0.00129 -0.00124 3.05260 D69 3.06649 -0.00003 0.00053 -0.00226 -0.00172 3.06477 D70 -0.04015 0.00003 -0.00012 0.00109 0.00097 -0.03918 D71 0.08088 0.00005 -0.00019 0.00119 0.00101 0.08189 D72 -3.12026 0.00000 0.00023 -0.00067 -0.00043 -3.12069 D73 -3.06728 0.00008 -0.00050 0.00306 0.00256 -3.06471 D74 0.01477 0.00004 -0.00008 0.00120 0.00112 0.01590 D75 0.00348 0.00003 -0.00059 0.00134 0.00075 0.00423 D76 3.13442 0.00002 -0.00034 0.00079 0.00044 3.13486 D77 -3.12969 0.00001 0.00004 0.00037 0.00042 -3.12928 D78 0.00125 -0.00000 0.00029 -0.00018 0.00011 0.00136 D79 -3.06357 -0.00003 -0.00009 -0.00140 -0.00149 -3.06506 D80 0.07785 -0.00002 -0.00008 -0.00120 -0.00128 0.07657 D81 0.08927 -0.00001 -0.00036 -0.00081 -0.00117 0.08811 D82 -3.05249 -0.00001 -0.00035 -0.00061 -0.00096 -3.05345 D83 -3.13881 0.00000 0.00005 0.00013 0.00018 -3.13864 D84 0.00928 -0.00000 0.00008 -0.00004 0.00004 0.00931 D85 0.00295 -0.00000 0.00004 -0.00007 -0.00003 0.00292 D86 -3.13214 -0.00001 0.00007 -0.00024 -0.00017 -3.13231 D87 3.13905 -0.00000 -0.00005 -0.00008 -0.00013 3.13892 D88 -0.00116 -0.00000 -0.00006 -0.00007 -0.00014 -0.00130 D89 -0.00271 0.00000 -0.00005 0.00011 0.00007 -0.00264 D90 3.14027 0.00000 -0.00006 0.00012 0.00006 3.14033 D91 -0.00104 0.00000 -0.00000 0.00001 0.00001 -0.00102 D92 -3.14059 -0.00000 0.00001 -0.00008 -0.00008 -3.14066 D93 3.13420 0.00001 -0.00003 0.00018 0.00015 3.13435 D94 -0.00535 0.00000 -0.00002 0.00008 0.00006 -0.00528 D95 -0.00115 -0.00000 -0.00004 -0.00001 -0.00004 -0.00119 D96 3.14117 -0.00000 -0.00003 -0.00012 -0.00016 3.14101 D97 3.13840 0.00000 -0.00004 0.00009 0.00005 3.13845 D98 -0.00246 -0.00000 -0.00004 -0.00003 -0.00006 -0.00253 D99 0.00139 0.00000 0.00003 0.00005 0.00008 0.00147 D100 -3.14109 0.00000 0.00003 -0.00001 0.00002 -3.14108 D101 -3.14093 0.00000 0.00003 0.00017 0.00020 -3.14073 D102 -0.00023 0.00000 0.00002 0.00011 0.00013 -0.00009 D103 0.00056 -0.00000 0.00001 -0.00011 -0.00009 0.00046 D104 3.14075 -0.00000 0.00002 -0.00011 -0.00009 3.14066 D105 -3.14014 -0.00000 0.00002 -0.00005 -0.00003 -3.14017 D106 0.00005 -0.00000 0.00003 -0.00005 -0.00003 0.00003 Item Value Threshold Converged? Maximum Force 0.000653 0.000002 NO RMS Force 0.000140 0.000001 NO Maximum Displacement 0.024846 0.000006 NO RMS Displacement 0.005918 0.000004 NO Predicted change in Energy=-9.866685D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.192129 5.356762 7.722468 2 9 0 -0.339354 7.433192 1.454202 3 9 0 2.952162 10.149552 4.821803 4 8 0 2.716837 5.925725 5.043727 5 1 0 1.771048 5.736451 4.978671 6 7 0 5.155849 6.081730 1.635887 7 7 0 4.908338 8.143296 2.530870 8 7 0 4.742552 7.192049 3.475068 9 7 0 1.878474 7.728105 8.746451 10 7 0 -0.097243 9.143746 15.947039 11 6 0 5.155736 7.427255 1.449955 12 6 0 4.888414 5.972925 2.924041 13 6 0 4.408954 7.541584 4.831908 14 6 0 2.907137 7.315883 5.134309 15 6 0 2.013717 8.098248 4.120341 16 6 0 1.195480 7.398328 3.228356 17 6 0 0.442348 8.116804 2.312459 18 6 0 0.431084 9.512245 2.297234 19 6 0 1.267696 10.207222 3.156364 20 6 0 2.048510 9.490006 4.023851 21 6 0 2.555463 7.841399 6.470283 22 6 0 2.198953 7.121412 7.592886 23 6 0 1.763731 5.504995 9.340855 24 6 0 1.640313 6.852127 9.725986 25 6 0 1.270630 7.321325 11.069617 26 6 0 1.103811 6.430148 12.137491 27 6 0 0.751743 6.894764 13.394478 28 6 0 0.562354 8.267542 13.598793 29 6 0 0.729323 9.168052 12.537794 30 6 0 1.080894 8.693207 11.285691 31 6 0 0.198333 8.750951 14.894120 32 1 0 5.348187 7.894374 0.493356 33 1 0 4.792451 5.059850 3.493474 34 1 0 1.167687 6.315708 3.189168 35 1 0 -0.278355 10.010407 1.635783 36 1 0 2.571406 8.919387 6.595545 37 1 0 1.611202 4.622729 9.948112 38 1 0 1.252523 5.364515 12.001294 39 1 0 0.624663 6.200930 14.218037 40 1 0 0.582301 10.230273 12.699909 41 1 0 1.211684 9.381208 10.458085 42 1 0 4.666686 8.588564 4.976114 43 1 0 4.989151 6.921023 5.519122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071855 0.000000 3 F 5.653525 5.436307 0.000000 4 O 2.788313 4.949490 4.236194 0.000000 5 H 2.801766 4.444617 4.571116 0.966733 0.000000 6 N 6.808501 5.661865 5.617248 4.193625 4.769727 7 N 6.488085 5.403863 3.619401 4.004341 4.650508 8 N 5.283308 5.474287 3.710258 2.857935 3.634477 9 N 2.601958 7.627754 4.734878 4.202569 4.263143 10 N 9.339489 14.595443 11.579352 11.711402 11.636377 11 C 7.239774 5.495095 4.861687 4.595434 5.173661 12 C 5.538458 5.623377 4.979436 3.034970 3.741042 13 C 4.247716 5.828129 2.987281 2.349282 3.199780 14 C 3.323848 4.908834 2.851204 1.406044 1.951801 15 C 4.530220 3.617671 2.362324 2.463102 2.524620 16 C 5.035707 2.346179 3.632387 2.789024 2.481274 17 C 6.320424 1.347216 4.089992 4.175398 3.813163 18 C 7.057087 2.372075 3.624284 5.062708 4.821020 19 C 6.725388 3.629767 2.369480 4.898302 4.854067 20 C 5.548343 4.066384 1.374160 3.767082 3.883021 21 C 2.805958 5.805831 2.863987 2.393932 2.696483 22 C 1.769415 6.650087 4.173230 2.862881 2.989204 23 C 1.680677 8.386908 6.588331 4.421621 4.368326 24 C 2.560215 8.525206 6.053508 4.892921 4.878404 25 C 3.988995 9.749912 7.061274 6.352210 6.313626 26 C 4.672154 10.826888 8.412470 7.292310 7.223235 27 C 6.050773 12.002108 9.430070 8.633404 8.556078 28 C 6.757219 12.206569 9.289170 9.127708 9.064980 29 C 6.312931 11.269331 8.089552 8.403805 8.366685 30 C 5.006323 10.013138 6.885087 7.021209 6.999801 31 C 8.180974 13.515066 10.535237 10.552488 10.482212 32 H 8.286147 5.786540 5.437115 5.612972 6.129487 33 H 4.973352 6.010559 5.572808 2.731520 3.434018 34 H 4.745510 2.555397 4.533012 2.447721 1.975324 35 H 8.050307 2.584324 4.539419 6.104906 5.800143 36 H 3.755809 6.092185 2.191903 3.375100 3.658680 37 H 2.414492 9.156959 7.656565 5.193575 5.095220 38 H 4.380784 10.865296 8.793772 7.132104 7.051555 39 H 6.735130 12.859366 10.454571 9.413867 9.321792 40 H 7.149655 11.624932 8.227229 9.038943 9.012495 41 H 4.963974 9.341863 5.948721 6.597054 6.604629 42 H 4.910238 6.228899 2.323809 3.301089 4.064391 43 H 3.889084 6.721522 3.880590 2.525872 3.471524 6 7 8 9 10 6 N 0.000000 7 N 2.261042 0.000000 8 N 2.187741 1.350505 0.000000 9 N 8.000741 6.927186 6.023104 0.000000 10 N 15.549276 14.354454 13.519719 7.599735 0.000000 11 C 1.358311 1.319961 2.080174 8.004362 15.514689 12 C 1.320114 2.205785 1.345797 6.785341 14.300677 13 C 3.592155 2.430271 1.440305 4.664951 12.100367 14 C 4.338063 3.386342 2.477330 3.778312 11.370247 15 C 4.484623 3.302616 2.946882 4.642864 12.059022 16 C 4.466980 3.850555 3.561620 5.569973 12.902810 17 C 5.178452 4.471406 4.549570 6.603771 13.683842 18 C 5.876156 4.687686 5.035807 6.846202 13.664995 19 C 5.869350 4.231466 4.611666 6.145579 12.907184 20 C 5.193676 3.495889 3.583243 5.043427 12.119677 21 C 5.764532 4.598493 3.765146 2.377412 9.926826 22 C 6.731271 5.831726 4.840591 1.342197 8.896866 23 C 8.438342 7.951420 6.791685 2.304061 7.768230 24 C 8.854502 8.007296 6.986659 1.335495 6.853621 25 C 10.277489 9.317659 8.351535 2.435579 5.383450 26 C 11.261620 10.473608 9.426479 3.712674 4.828955 27 C 12.582592 11.698465 10.696244 4.854702 3.506318 28 C 12.999580 11.891254 11.005478 5.056520 2.591730 29 C 12.164337 10.892787 10.106611 4.215244 3.508099 30 C 10.795545 9.570717 8.755972 2.831130 4.828992 31 C 14.404251 13.243993 12.388497 6.454683 1.162021 32 H 2.151290 2.099260 3.122604 8.954335 16.432588 33 H 2.151029 3.232286 2.132863 6.573022 13.988517 34 H 4.286357 4.214961 3.691798 5.777843 13.128637 35 H 6.705600 5.584717 6.044470 7.773185 14.338617 36 H 6.271351 4.752383 4.175517 2.554546 9.727408 37 H 9.153485 8.847654 7.635906 3.340476 7.703603 38 H 11.099190 10.524996 9.392375 4.070918 5.627909 39 H 13.373718 12.598116 11.547758 5.817436 3.488662 40 H 12.670451 11.246307 10.565803 4.854971 3.490870 41 H 10.211472 8.833935 8.125391 2.471245 5.647858 42 H 4.204832 2.497174 2.051621 4.767594 11.973489 43 H 3.976395 3.229572 2.076637 4.554486 11.813271 11 12 13 14 15 11 C 0.000000 12 C 2.087933 0.000000 13 C 3.465309 2.516054 0.000000 14 C 4.317761 3.257956 1.548497 0.000000 15 C 4.177735 3.769882 2.559954 1.561545 0.000000 16 C 4.341333 3.970157 3.594206 2.563049 1.398226 17 C 4.841014 4.973706 4.734181 3.831383 2.395409 18 C 5.233297 5.726034 5.111900 4.359338 2.797826 19 C 5.075126 5.576096 4.447536 3.867799 2.435892 20 C 4.531527 4.652365 3.165597 2.587889 1.395533 21 C 5.668918 4.637854 2.491905 1.478063 2.425219 22 C 6.824347 5.509115 3.561411 2.565921 3.612076 23 C 8.801539 7.152490 5.610303 4.720352 5.834485 24 C 9.010087 7.588782 5.665044 4.785751 5.754607 25 C 10.375123 9.014264 6.986173 6.156791 7.031944 26 C 11.473262 9.970955 8.095110 7.285676 8.239246 27 C 12.741677 11.295658 9.333336 8.547132 9.436661 28 C 13.015357 11.744377 9.601126 8.834657 9.590421 29 C 12.064977 10.951307 8.692857 7.936309 8.581822 30 C 10.721412 9.581980 7.352111 6.562902 7.250267 31 C 14.390052 13.152835 10.974516 10.229905 10.945134 32 H 1.081812 3.132345 4.453050 5.275587 4.931052 33 H 3.148421 1.080356 2.845607 3.366962 4.164875 34 H 4.490538 3.745878 3.834994 2.794567 2.181810 35 H 6.019680 6.682542 6.187178 5.444951 3.883681 36 H 5.948304 5.246914 2.895745 2.195256 2.666819 37 H 9.625371 7.867702 6.520941 5.666148 6.797365 38 H 11.437689 9.797264 8.130361 7.328101 8.376284 39 H 13.603618 12.074183 10.208703 9.432228 10.367871 40 H 12.463334 11.499357 9.153019 8.434266 8.955639 41 H 10.025961 9.049671 6.727601 5.956737 6.515845 42 H 3.744544 3.331926 1.087837 2.177327 2.830371 43 H 4.103918 2.764685 1.092697 2.153782 3.492227 16 17 18 19 20 16 C 0.000000 17 C 1.386464 0.000000 18 C 2.433091 1.395569 0.000000 19 C 2.810744 2.400671 1.386007 0.000000 20 C 2.394909 2.719246 2.365959 1.369891 0.000000 21 C 3.543438 4.672109 4.971825 4.270541 2.993316 22 C 4.486955 5.653262 6.073332 5.483811 4.286127 23 C 6.424194 7.613537 8.212587 7.784916 6.650710 24 C 6.535702 7.615439 7.982782 7.386165 6.295981 25 C 7.841999 8.832138 9.080731 8.423063 7.412901 26 C 8.962057 9.990675 10.333563 9.744423 8.722749 27 C 10.188253 11.153486 11.406263 10.773001 9.809461 28 C 10.426042 11.287978 11.370653 10.644444 9.766401 29 C 9.487616 10.283236 10.250681 9.454149 8.621550 30 C 8.161525 9.014370 9.049057 8.271221 7.369226 31 C 11.786176 12.599995 12.622015 11.875992 11.051340 32 H 4.997125 5.236971 5.481732 5.393634 5.089038 33 H 4.298485 5.446390 6.346364 6.247638 5.238015 34 H 1.083685 2.130418 3.399408 3.892937 3.398339 35 H 3.395797 2.136126 1.090407 2.177424 3.374608 36 H 3.942684 4.849933 4.838174 3.896940 2.685636 37 H 7.282300 8.478088 9.156199 8.799568 7.679746 38 H 9.005781 10.104702 10.585235 10.083889 9.016256 39 H 11.069448 12.060124 12.373674 11.782379 10.805868 40 H 9.904858 10.601200 10.428522 9.568153 8.830161 41 H 7.496736 8.278998 8.199145 7.348507 6.489336 42 H 4.064553 5.016238 5.096067 4.181468 2.928182 43 H 4.457282 5.690869 6.153938 5.498268 4.181254 21 22 23 24 25 21 C 0.000000 22 C 1.380478 0.000000 23 C 3.784945 2.420251 0.000000 24 C 3.523600 2.221420 1.406528 0.000000 25 C 4.803660 3.604082 2.555547 1.470428 0.000000 26 C 6.017987 4.725528 3.018704 2.506244 1.400849 27 C 7.217617 5.983665 4.403116 3.774812 2.419953 28 C 7.414158 6.329533 5.215842 4.261928 2.791722 29 C 6.473753 5.549834 4.970755 3.754953 2.420528 30 C 5.107650 4.166221 3.796491 2.476935 1.401694 31 C 8.794565 7.743764 6.620079 5.691612 4.221430 32 H 6.597406 7.805029 9.840513 10.003802 11.349544 33 H 4.647852 5.270812 6.600240 7.210578 8.655371 34 H 3.875483 4.594061 6.233440 6.575797 7.945020 35 H 6.008952 7.068976 9.156254 8.894234 9.931150 36 H 1.085358 2.089527 4.455013 3.865250 4.925763 37 H 4.831849 3.483670 1.081860 2.240626 2.942139 38 H 6.198765 4.839057 2.712748 2.745978 2.167361 39 H 8.151491 6.871557 5.056550 4.651249 3.403689 40 H 6.957609 6.193566 5.916694 4.623362 3.404941 41 H 4.480995 3.780309 4.071607 2.667572 2.149550 42 H 2.692222 3.884551 6.081653 5.893677 7.090125 43 H 2.770313 3.482221 5.197510 5.377468 6.692954 26 27 28 29 30 26 C 0.000000 27 C 1.385581 0.000000 28 C 2.409273 1.400761 0.000000 29 C 2.792240 2.429454 1.401612 0.000000 30 C 2.418165 2.791007 2.408426 1.384500 0.000000 31 C 3.715510 2.449616 1.429709 2.451163 3.715240 32 H 12.479766 13.731914 13.956931 12.962432 11.632816 33 H 9.497516 10.850074 11.414924 10.732477 9.364592 34 H 8.949282 10.230183 10.608316 9.783906 8.438822 35 H 11.180989 12.207998 12.118497 10.980838 9.833783 36 H 6.250065 7.323644 7.314826 6.226189 4.926485 37 H 2.884023 4.216426 5.264239 5.305103 4.317306 38 H 1.084545 2.129179 3.384657 3.876656 3.409066 39 H 2.147276 1.084345 2.158293 3.411449 3.875337 40 H 3.876755 3.411269 2.158866 1.084532 2.147366 41 H 3.397175 3.875094 3.394986 2.145529 1.084151 42 H 8.284815 9.437403 9.555061 8.545036 7.258072 43 H 7.690230 8.943017 9.310786 8.512170 7.188075 31 32 33 34 35 31 C 0.000000 32 H 15.317856 0.000000 33 H 12.833740 4.164621 0.000000 34 H 11.994830 5.218828 3.848207 0.000000 35 H 13.326551 6.118882 7.326125 4.260850 0.000000 36 H 8.632856 6.782173 5.426962 4.511427 5.823290 37 H 6.595559 10.679941 7.209285 6.981848 10.084261 38 H 4.576866 12.474265 9.219920 8.863719 11.461750 39 H 2.672349 14.613223 11.562386 11.042825 13.177278 40 H 2.674021 13.310523 11.367369 10.301489 11.099727 41 H 4.593747 10.891150 8.944375 7.889003 8.969343 42 H 10.879310 4.587097 3.829603 4.538946 6.134564 43 H 10.686026 5.131729 2.757880 4.516489 7.236797 36 37 38 39 40 36 H 0.000000 37 H 5.533802 0.000000 38 H 6.602930 2.212341 0.000000 39 H 8.323593 4.657921 2.451071 0.000000 40 H 6.552726 6.330527 4.961135 4.306054 0.000000 41 H 4.120842 4.802375 4.303136 4.959435 2.478469 42 H 2.668744 7.055820 8.450097 10.365900 8.890130 43 H 3.316268 6.025666 7.642229 9.759017 9.051804 41 42 43 41 H 0.000000 42 H 6.528195 0.000000 43 H 6.686937 1.783125 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170837 0.0584954 0.0553373 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5144662862 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= 0.005401 -0.002138 0.001300 Rot= 1.000000 0.000028 0.000009 -0.000188 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2903 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 634. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3151 3071. Error on total polarization charges = 0.01018 SCF Done: E(RPBE1PBE) = -1753.10334067 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000098085 0.000051974 0.000019981 2 9 -0.000019935 -0.000056990 -0.000000666 3 9 0.000023058 -0.000059756 -0.000115699 4 8 -0.000155713 -0.000172370 0.000222681 5 1 0.000147622 0.000013351 0.000005428 6 7 0.000199288 -0.000097656 -0.000041492 7 7 0.000240395 0.000052847 0.000048038 8 7 -0.000029447 -0.000021834 -0.000114114 9 7 -0.000006664 0.000007755 -0.000111547 10 7 -0.000037631 0.000039396 0.000055442 11 6 -0.000297122 0.000020846 0.000041552 12 6 -0.000067697 0.000026115 -0.000009993 13 6 -0.000088845 0.000016435 0.000023155 14 6 -0.000105823 0.000216812 -0.000035796 15 6 -0.000003086 -0.000083851 0.000026907 16 6 0.000065669 0.000106485 -0.000012843 17 6 -0.000014549 -0.000019833 -0.000088595 18 6 0.000005056 0.000052628 0.000032360 19 6 0.000034637 0.000007049 0.000084484 20 6 -0.000009555 0.000089318 -0.000013368 21 6 0.000063438 -0.000179935 0.000003255 22 6 0.000067063 -0.000011782 -0.000020079 23 6 0.000075286 0.000039939 -0.000103266 24 6 -0.000041406 -0.000072934 0.000112781 25 6 -0.000010986 0.000039806 0.000019343 26 6 0.000015489 -0.000062222 -0.000044234 27 6 -0.000022890 -0.000006415 0.000102622 28 6 -0.000017770 -0.000004350 -0.000006724 29 6 -0.000013917 0.000078588 0.000013377 30 6 0.000028488 -0.000028143 -0.000014902 31 6 0.000077822 -0.000073213 -0.000081479 32 1 -0.000004998 -0.000011866 0.000013765 33 1 0.000008708 0.000039822 0.000011766 34 1 -0.000012454 0.000025576 0.000009731 35 1 -0.000006799 -0.000024265 0.000003016 36 1 -0.000023759 -0.000012829 -0.000007858 37 1 0.000013681 -0.000007367 -0.000015441 38 1 -0.000012342 0.000035055 0.000016995 39 1 0.000006133 0.000005773 -0.000024143 40 1 0.000010098 -0.000021581 -0.000015165 41 1 -0.000005492 0.000003821 0.000016729 42 1 0.000041146 0.000006297 -0.000004027 43 1 -0.000016110 0.000053503 -0.000001976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297122 RMS 0.000071593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230850 RMS 0.000052334 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -7.52D-06 DEPred=-9.87D-06 R= 7.62D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 2.3972D-01 7.9641D-02 Trust test= 7.62D-01 RLast= 2.65D-02 DXMaxT set to 1.43D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00237 0.00779 0.01053 0.01166 0.01197 Eigenvalues --- 0.01292 0.01436 0.01571 0.01681 0.01701 Eigenvalues --- 0.01727 0.01796 0.01833 0.01988 0.02044 Eigenvalues --- 0.02078 0.02078 0.02090 0.02139 0.02147 Eigenvalues --- 0.02157 0.02181 0.02181 0.02207 0.02212 Eigenvalues --- 0.02215 0.02235 0.02254 0.02291 0.02325 Eigenvalues --- 0.02364 0.02451 0.02510 0.02525 0.03024 Eigenvalues --- 0.03619 0.04551 0.05499 0.06782 0.07235 Eigenvalues --- 0.07876 0.08460 0.09385 0.11406 0.12837 Eigenvalues --- 0.15849 0.15988 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16017 0.16051 Eigenvalues --- 0.16097 0.17515 0.20596 0.22017 0.22071 Eigenvalues --- 0.22521 0.22978 0.23475 0.23563 0.23677 Eigenvalues --- 0.23784 0.24016 0.24540 0.24841 0.24981 Eigenvalues --- 0.24998 0.25001 0.25196 0.25689 0.25848 Eigenvalues --- 0.26305 0.27831 0.28244 0.31969 0.34118 Eigenvalues --- 0.34366 0.34536 0.34953 0.35099 0.35303 Eigenvalues --- 0.35366 0.35380 0.35438 0.35524 0.35583 Eigenvalues --- 0.35765 0.35796 0.35877 0.36168 0.37347 Eigenvalues --- 0.39808 0.41020 0.41697 0.42047 0.42463 Eigenvalues --- 0.43377 0.43761 0.44392 0.45525 0.45588 Eigenvalues --- 0.46678 0.46727 0.46861 0.47063 0.48139 Eigenvalues --- 0.48797 0.49870 0.51626 0.52070 0.52375 Eigenvalues --- 0.53560 0.54023 0.54402 0.55856 0.57139 Eigenvalues --- 0.59710 0.63649 1.26755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-4.16639080D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95143 0.13542 -0.03414 -0.04848 -0.00423 Iteration 1 RMS(Cart)= 0.00196137 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34371 -0.00007 0.00013 -0.00013 0.00000 3.34371 R2 3.17602 -0.00009 0.00010 -0.00022 -0.00013 3.17589 R3 2.54587 0.00004 -0.00009 0.00005 -0.00004 2.54583 R4 2.59679 -0.00008 0.00013 -0.00026 -0.00014 2.59665 R5 1.82686 -0.00015 0.00008 -0.00031 -0.00023 1.82663 R6 2.65704 0.00014 0.00009 0.00041 0.00051 2.65754 R7 2.56684 0.00005 -0.00003 0.00014 0.00011 2.56695 R8 2.49465 0.00001 -0.00000 -0.00013 -0.00013 2.49452 R9 2.55209 -0.00003 0.00008 -0.00018 -0.00010 2.55198 R10 2.49437 -0.00002 -0.00000 -0.00005 -0.00005 2.49432 R11 2.54319 -0.00003 0.00003 0.00001 0.00005 2.54323 R12 2.72178 0.00005 -0.00008 0.00009 0.00002 2.72180 R13 2.53638 -0.00002 0.00001 -0.00006 -0.00006 2.53633 R14 2.52372 0.00011 -0.00011 0.00030 0.00019 2.52391 R15 2.19590 0.00007 -0.00002 0.00007 0.00005 2.19595 R16 2.04433 -0.00002 0.00003 -0.00011 -0.00008 2.04425 R17 2.04158 -0.00003 0.00003 -0.00011 -0.00008 2.04150 R18 2.92623 0.00002 -0.00001 0.00001 0.00000 2.92624 R19 2.05571 0.00002 0.00003 -0.00005 -0.00002 2.05570 R20 2.06490 -0.00004 0.00003 -0.00014 -0.00011 2.06479 R21 2.95089 0.00003 -0.00034 0.00027 -0.00008 2.95081 R22 2.79313 -0.00015 0.00011 -0.00027 -0.00016 2.79298 R23 2.64226 -0.00005 0.00003 -0.00016 -0.00013 2.64213 R24 2.63718 0.00003 -0.00007 0.00017 0.00010 2.63728 R25 2.62004 0.00001 0.00003 -0.00002 0.00001 2.62005 R26 2.04787 -0.00003 0.00003 -0.00007 -0.00004 2.04782 R27 2.63724 0.00004 -0.00003 0.00022 0.00019 2.63743 R28 2.61917 0.00004 -0.00004 0.00000 -0.00004 2.61914 R29 2.06057 -0.00001 0.00001 -0.00005 -0.00004 2.06053 R30 2.58872 -0.00005 -0.00003 -0.00018 -0.00021 2.58851 R31 2.60872 -0.00008 -0.00011 0.00003 -0.00008 2.60864 R32 2.05103 -0.00001 0.00001 -0.00001 -0.00000 2.05103 R33 2.65795 -0.00000 0.00003 -0.00011 -0.00008 2.65787 R34 2.04442 -0.00000 0.00000 -0.00002 -0.00002 2.04440 R35 2.77871 0.00003 -0.00002 0.00015 0.00013 2.77883 R36 2.64722 0.00003 -0.00003 0.00010 0.00007 2.64729 R37 2.64882 -0.00001 0.00001 0.00004 0.00005 2.64887 R38 2.61837 0.00004 -0.00002 0.00005 0.00002 2.61839 R39 2.04949 -0.00004 0.00004 -0.00014 -0.00010 2.04940 R40 2.64706 -0.00001 -0.00000 0.00003 0.00003 2.64709 R41 2.04911 -0.00002 0.00002 -0.00008 -0.00005 2.04906 R42 2.64866 0.00003 -0.00001 0.00008 0.00007 2.64873 R43 2.70176 -0.00005 0.00002 -0.00016 -0.00014 2.70162 R44 2.61633 0.00001 -0.00001 -0.00003 -0.00004 2.61628 R45 2.04947 -0.00002 0.00002 -0.00007 -0.00005 2.04942 R46 2.04875 -0.00001 0.00001 -0.00005 -0.00004 2.04871 A1 1.55434 0.00002 -0.00009 0.00009 -0.00000 1.55433 A2 1.90744 0.00003 -0.00021 0.00036 0.00015 1.90760 A3 1.78769 -0.00009 0.00023 -0.00067 -0.00044 1.78726 A4 1.78589 -0.00005 0.00026 -0.00069 -0.00044 1.78546 A5 1.91612 0.00003 -0.00015 0.00035 0.00019 1.91631 A6 2.11312 -0.00001 0.00004 -0.00021 -0.00017 2.11295 A7 2.25320 -0.00003 0.00012 -0.00013 -0.00001 2.25319 A8 1.95679 -0.00001 -0.00005 0.00012 0.00006 1.95685 A9 2.01007 0.00007 -0.00029 0.00082 0.00053 2.01060 A10 2.15167 -0.00004 0.00014 -0.00041 -0.00028 2.15139 A11 2.12143 -0.00003 0.00015 -0.00042 -0.00027 2.12115 A12 1.92498 0.00003 -0.00005 0.00019 0.00015 1.92513 A13 2.21676 0.00001 0.00001 0.00004 0.00005 2.21681 A14 2.14144 -0.00005 0.00004 -0.00023 -0.00020 2.14125 A15 1.95329 0.00005 0.00000 0.00011 0.00012 1.95340 A16 1.87924 -0.00003 0.00002 -0.00006 -0.00004 1.87920 A17 1.90886 0.00000 0.00003 0.00005 0.00007 1.90893 A18 1.92215 0.00002 -0.00007 0.00024 0.00017 1.92232 A19 1.88533 -0.00002 -0.00008 -0.00000 -0.00008 1.88525 A20 1.91497 -0.00001 0.00011 -0.00035 -0.00024 1.91472 A21 1.83671 0.00009 0.00007 -0.00000 0.00007 1.83678 A22 1.95637 0.00010 0.00007 0.00076 0.00083 1.95720 A23 1.95795 -0.00022 -0.00026 -0.00080 -0.00105 1.95690 A24 1.93377 -0.00014 0.00007 -0.00009 -0.00002 1.93376 A25 1.93419 0.00003 0.00009 -0.00022 -0.00013 1.93406 A26 1.84694 0.00013 -0.00004 0.00033 0.00029 1.84723 A27 2.09238 0.00007 0.00026 0.00028 0.00054 2.09292 A28 2.12975 -0.00003 -0.00027 -0.00014 -0.00041 2.12933 A29 2.05975 -0.00005 0.00000 -0.00015 -0.00015 2.05960 A30 2.07134 0.00007 -0.00008 0.00030 0.00022 2.07156 A31 2.13905 -0.00003 0.00012 -0.00015 -0.00003 2.13902 A32 2.07131 -0.00003 -0.00006 -0.00010 -0.00017 2.07115 A33 2.06357 -0.00003 0.00004 -0.00016 -0.00012 2.06345 A34 2.08949 0.00008 -0.00010 0.00038 0.00028 2.08977 A35 2.12910 -0.00005 0.00007 -0.00026 -0.00019 2.12891 A36 2.08259 0.00000 -0.00002 -0.00006 -0.00008 2.08251 A37 2.05860 -0.00002 0.00004 -0.00010 -0.00007 2.05853 A38 2.14082 0.00002 -0.00001 0.00016 0.00015 2.14098 A39 2.06468 -0.00001 -0.00001 0.00014 0.00013 2.06482 A40 2.04307 -0.00004 -0.00016 0.00001 -0.00015 2.04291 A41 2.08433 0.00000 0.00013 0.00000 0.00013 2.08445 A42 2.15522 0.00004 0.00005 -0.00006 -0.00001 2.15521 A43 2.22817 -0.00023 -0.00029 -0.00005 -0.00034 2.22783 A44 2.04199 0.00012 0.00010 -0.00001 0.00009 2.04208 A45 2.01302 0.00011 0.00019 0.00006 0.00025 2.01326 A46 1.96810 0.00002 0.00007 -0.00011 -0.00004 1.96806 A47 2.19038 -0.00014 -0.00016 -0.00001 -0.00016 2.19021 A48 2.12331 0.00012 0.00009 0.00015 0.00024 2.12355 A49 1.95035 0.00004 0.00001 0.00012 0.00013 1.95048 A50 2.09962 -0.00004 0.00007 -0.00020 -0.00012 2.09949 A51 2.23319 -0.00000 -0.00008 0.00007 -0.00001 2.23317 A52 1.99516 -0.00006 0.00007 -0.00023 -0.00016 1.99500 A53 2.10105 0.00004 -0.00005 0.00017 0.00012 2.10117 A54 2.18693 0.00002 -0.00002 0.00006 0.00004 2.18697 A55 2.12177 -0.00001 0.00005 -0.00007 -0.00002 2.12175 A56 2.07967 0.00000 -0.00002 0.00004 0.00002 2.07968 A57 2.08175 0.00001 -0.00003 0.00004 0.00001 2.08175 A58 2.10423 -0.00000 0.00002 -0.00001 0.00001 2.10424 A59 2.10949 0.00001 -0.00003 0.00011 0.00008 2.10958 A60 2.06945 -0.00001 0.00001 -0.00010 -0.00009 2.06936 A61 2.08898 -0.00002 0.00004 -0.00012 -0.00008 2.08890 A62 2.09928 0.00000 0.00002 -0.00005 -0.00003 2.09925 A63 2.09492 0.00002 -0.00006 0.00017 0.00011 2.09503 A64 2.09801 0.00003 -0.00007 0.00019 0.00011 2.09812 A65 2.09201 -0.00003 0.00001 -0.00010 -0.00008 2.09193 A66 2.09316 -0.00000 0.00006 -0.00009 -0.00003 2.09313 A67 2.08805 -0.00002 0.00005 -0.00014 -0.00008 2.08796 A68 2.09435 0.00002 -0.00007 0.00019 0.00011 2.09446 A69 2.10079 -0.00000 0.00002 -0.00005 -0.00003 2.10076 A70 2.10535 0.00001 -0.00001 0.00005 0.00004 2.10539 A71 2.07956 0.00001 -0.00006 0.00011 0.00005 2.07961 A72 2.09827 -0.00002 0.00007 -0.00016 -0.00009 2.09818 A73 3.14147 0.00004 0.00102 -0.00032 0.00070 3.14217 A74 3.14191 -0.00004 -0.00008 -0.00147 -0.00155 3.14036 D1 -0.00576 -0.00004 0.00015 -0.00182 -0.00167 -0.00743 D2 3.07954 -0.00000 0.00034 -0.00126 -0.00091 3.07863 D3 0.00087 0.00003 -0.00011 0.00157 0.00145 0.00233 D4 3.13508 0.00002 -0.00009 0.00074 0.00065 3.13573 D5 -2.87049 0.00001 0.00025 0.00109 0.00134 -2.86915 D6 -0.76718 -0.00005 0.00041 0.00141 0.00183 -0.76536 D7 1.30800 0.00004 0.00024 0.00181 0.00205 1.31004 D8 0.00042 0.00012 0.00037 0.00251 0.00288 0.00330 D9 3.13608 -0.00000 -0.00012 0.00009 -0.00003 3.13605 D10 -0.00417 -0.00006 -0.00014 -0.00130 -0.00144 -0.00561 D11 3.13828 -0.00003 -0.00025 -0.00037 -0.00062 3.13766 D12 -0.00581 0.00008 0.00031 0.00161 0.00192 -0.00388 D13 -3.10940 0.00007 0.00027 0.00128 0.00155 -3.10785 D14 0.00335 -0.00013 -0.00043 -0.00259 -0.00302 0.00033 D15 -3.13242 -0.00000 0.00005 -0.00022 -0.00017 -3.13259 D16 0.00660 -0.00001 -0.00011 -0.00018 -0.00029 0.00632 D17 -3.13580 -0.00004 -0.00001 -0.00105 -0.00106 -3.13687 D18 3.10625 0.00001 -0.00006 0.00019 0.00012 3.10637 D19 -0.03615 -0.00002 0.00004 -0.00069 -0.00066 -0.03681 D20 1.78076 0.00002 -0.00002 0.00051 0.00048 1.78125 D21 -0.33400 -0.00001 0.00005 0.00018 0.00023 -0.33377 D22 -2.41389 0.00002 -0.00010 0.00060 0.00050 -2.41338 D23 -1.31475 0.00000 -0.00007 0.00009 0.00003 -1.31472 D24 2.85368 -0.00003 0.00001 -0.00023 -0.00023 2.85345 D25 0.77379 0.00001 -0.00014 0.00019 0.00005 0.77383 D26 0.00923 0.00003 -0.00014 0.00155 0.00141 0.01064 D27 -3.07853 0.00001 -0.00032 0.00102 0.00070 -3.07783 D28 -0.00869 -0.00001 0.00005 -0.00034 -0.00029 -0.00898 D29 -3.13992 -0.00002 0.00007 -0.00073 -0.00067 -3.14058 D30 1.14790 0.00010 -0.00046 0.00075 0.00029 1.14819 D31 -0.97022 -0.00000 -0.00063 -0.00012 -0.00075 -0.97096 D32 -3.01503 -0.00009 -0.00068 -0.00033 -0.00101 -3.01604 D33 -3.04552 0.00010 -0.00049 0.00092 0.00043 -3.04510 D34 1.11954 -0.00000 -0.00065 0.00005 -0.00061 1.11893 D35 -0.92527 -0.00009 -0.00070 -0.00017 -0.00087 -0.92614 D36 -0.95439 0.00008 -0.00045 0.00063 0.00018 -0.95421 D37 -3.07251 -0.00002 -0.00061 -0.00024 -0.00085 -3.07337 D38 1.16586 -0.00011 -0.00066 -0.00045 -0.00112 1.16474 D39 -0.04368 -0.00004 -0.00047 0.00001 -0.00046 -0.04414 D40 -3.12921 -0.00001 -0.00035 0.00034 -0.00001 -3.12923 D41 2.00234 0.00004 -0.00029 0.00044 0.00014 2.00248 D42 -1.08319 0.00007 -0.00017 0.00076 0.00059 -1.08260 D43 -2.18318 0.00008 -0.00017 0.00032 0.00015 -2.18303 D44 1.01447 0.00010 -0.00005 0.00064 0.00059 1.01507 D45 0.10573 -0.00005 -0.00045 -0.00067 -0.00112 0.10461 D46 -3.03079 -0.00004 -0.00022 -0.00075 -0.00097 -3.03176 D47 -1.94158 -0.00005 -0.00043 -0.00001 -0.00044 -1.94202 D48 1.20509 -0.00004 -0.00020 -0.00009 -0.00029 1.20480 D49 2.24422 0.00003 -0.00054 0.00001 -0.00053 2.24369 D50 -0.89230 0.00004 -0.00031 -0.00006 -0.00037 -0.89267 D51 -3.10882 -0.00001 0.00012 -0.00037 -0.00025 -3.10907 D52 -0.02656 0.00001 -0.00035 0.00053 0.00019 -0.02638 D53 -0.02106 -0.00003 -0.00001 -0.00068 -0.00069 -0.02175 D54 3.06119 -0.00001 -0.00047 0.00022 -0.00025 3.06094 D55 0.04999 0.00007 -0.00067 0.00220 0.00153 0.05152 D56 -3.12842 0.00002 -0.00018 0.00069 0.00050 -3.12792 D57 -3.03655 0.00009 -0.00056 0.00251 0.00195 -3.03460 D58 0.06823 0.00004 -0.00007 0.00099 0.00092 0.06915 D59 3.13765 0.00002 -0.00011 0.00086 0.00075 3.13840 D60 -0.05258 -0.00000 0.00016 -0.00026 -0.00010 -0.05269 D61 0.05306 -0.00000 0.00033 0.00000 0.00033 0.05338 D62 -3.13717 -0.00002 0.00060 -0.00113 -0.00053 -3.13770 D63 -3.10847 0.00000 0.00005 -0.00020 -0.00015 -3.10861 D64 0.08373 -0.00001 -0.00001 -0.00029 -0.00030 0.08343 D65 0.08247 0.00003 -0.00023 0.00096 0.00073 0.08320 D66 -3.00852 0.00001 -0.00029 0.00087 0.00058 -3.00794 D67 -0.03589 -0.00002 0.00015 -0.00068 -0.00053 -0.03642 D68 3.05260 -0.00001 0.00021 -0.00058 -0.00038 3.05223 D69 3.06477 -0.00007 0.00050 -0.00185 -0.00136 3.06341 D70 -0.03918 -0.00001 0.00001 -0.00031 -0.00030 -0.03948 D71 0.08189 -0.00005 -0.00034 -0.00098 -0.00131 0.08057 D72 -3.12069 -0.00002 -0.00012 -0.00038 -0.00050 -3.12119 D73 -3.06471 -0.00006 -0.00056 -0.00090 -0.00146 -3.06617 D74 0.01590 -0.00003 -0.00035 -0.00030 -0.00065 0.01524 D75 0.00423 -0.00002 0.00006 -0.00107 -0.00101 0.00322 D76 3.13486 -0.00001 0.00005 -0.00066 -0.00061 3.13425 D77 -3.12928 -0.00000 0.00004 -0.00017 -0.00013 -3.12941 D78 0.00136 0.00000 0.00002 0.00024 0.00026 0.00162 D79 -3.06506 -0.00001 -0.00020 -0.00094 -0.00115 -3.06621 D80 0.07657 -0.00001 -0.00018 -0.00103 -0.00121 0.07536 D81 0.08811 -0.00002 -0.00019 -0.00137 -0.00156 0.08655 D82 -3.05345 -0.00002 -0.00016 -0.00146 -0.00162 -3.05507 D83 -3.13864 -0.00000 0.00002 -0.00008 -0.00005 -3.13869 D84 0.00931 -0.00000 0.00003 -0.00019 -0.00015 0.00916 D85 0.00292 0.00000 0.00000 0.00001 0.00001 0.00293 D86 -3.13231 -0.00000 0.00001 -0.00010 -0.00009 -3.13240 D87 3.13892 0.00000 -0.00003 0.00008 0.00006 3.13898 D88 -0.00130 0.00000 -0.00004 0.00012 0.00008 -0.00122 D89 -0.00264 -0.00000 -0.00001 0.00000 -0.00000 -0.00264 D90 3.14033 0.00000 -0.00002 0.00004 0.00002 3.14035 D91 -0.00102 -0.00000 0.00000 -0.00003 -0.00002 -0.00105 D92 -3.14066 -0.00000 0.00001 -0.00004 -0.00003 -3.14069 D93 3.13435 0.00000 -0.00001 0.00008 0.00007 3.13443 D94 -0.00528 0.00000 -0.00000 0.00007 0.00007 -0.00521 D95 -0.00119 0.00000 -0.00000 0.00003 0.00003 -0.00116 D96 3.14101 0.00000 -0.00001 0.00007 0.00007 3.14108 D97 3.13845 0.00000 -0.00001 0.00004 0.00003 3.13849 D98 -0.00253 0.00000 -0.00001 0.00008 0.00007 -0.00246 D99 0.00147 -0.00000 0.00000 -0.00002 -0.00002 0.00145 D100 -3.14108 0.00000 0.00001 0.00002 0.00003 -3.14105 D101 -3.14073 -0.00000 0.00000 -0.00006 -0.00006 -3.14079 D102 -0.00009 -0.00000 0.00001 -0.00001 -0.00001 -0.00010 D103 0.00046 0.00000 0.00000 0.00001 0.00001 0.00047 D104 3.14066 0.00000 0.00002 -0.00003 -0.00001 3.14065 D105 -3.14017 -0.00000 -0.00000 -0.00004 -0.00004 -3.14022 D106 0.00003 -0.00000 0.00002 -0.00008 -0.00006 -0.00004 Item Value Threshold Converged? Maximum Force 0.000231 0.000002 NO RMS Force 0.000052 0.000001 NO Maximum Displacement 0.007605 0.000006 NO RMS Displacement 0.001962 0.000004 NO Predicted change in Energy=-2.081158D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189063 5.358116 7.720738 2 9 0 -0.339781 7.431958 1.453538 3 9 0 2.953016 10.149757 4.818464 4 8 0 2.717172 5.926462 5.045702 5 1 0 1.771768 5.736380 4.979212 6 7 0 5.158397 6.079902 1.638651 7 7 0 4.909194 8.142814 2.531097 8 7 0 4.743021 7.192492 3.476080 9 7 0 1.876868 7.729061 8.745939 10 7 0 -0.095434 9.142194 15.948014 11 6 0 5.155595 7.425246 1.450998 12 6 0 4.890087 5.972748 2.926689 13 6 0 4.408322 7.543510 4.832276 14 6 0 2.906504 7.317157 5.134196 15 6 0 2.013110 8.098440 4.119436 16 6 0 1.195288 7.398262 3.227381 17 6 0 0.442076 8.116201 2.311119 18 6 0 0.430348 9.511738 2.295798 19 6 0 1.267152 10.206944 3.154524 20 6 0 2.048094 9.490187 4.022098 21 6 0 2.554285 7.842947 6.469828 22 6 0 2.197409 7.122837 7.592182 23 6 0 1.762728 5.505808 9.339650 24 6 0 1.639168 6.852707 9.725387 25 6 0 1.270291 7.321342 11.069511 26 6 0 1.102709 6.429514 12.136768 27 6 0 0.751498 6.893565 13.394217 28 6 0 0.563799 8.266441 13.599549 29 6 0 0.731523 9.167639 12.539207 30 6 0 1.082209 8.693304 11.286689 31 6 0 0.200768 8.749242 14.895301 32 1 0 5.347924 7.891269 0.493886 33 1 0 4.794953 5.060494 3.497498 34 1 0 1.167499 6.315651 3.188598 35 1 0 -0.279466 10.009546 1.634518 36 1 0 2.569964 8.920961 6.594895 37 1 0 1.610694 4.623269 9.946616 38 1 0 1.250034 5.363842 11.999785 39 1 0 0.623812 6.199230 14.217223 40 1 0 0.585841 10.229897 12.702109 41 1 0 1.213555 9.381813 10.459619 42 1 0 4.665454 8.590784 4.975347 43 1 0 4.988494 6.924328 5.520663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.069205 0.000000 3 F 5.653905 5.436145 0.000000 4 O 2.785271 4.951275 4.235975 0.000000 5 H 2.798783 4.445672 4.571552 0.966613 0.000000 6 N 6.806592 5.665006 5.615927 4.194177 4.769341 7 N 6.487375 5.405386 3.617528 4.005049 4.650552 8 N 5.282495 5.475665 3.708306 2.858428 3.634283 9 N 2.601900 7.627642 4.737397 4.200861 4.262635 10 N 9.339499 14.597070 11.583398 11.709487 11.636178 11 C 7.237609 5.495381 4.859439 4.595015 5.172122 12 C 5.536805 5.625921 4.977798 3.035444 3.740673 13 C 4.247854 5.828619 2.985068 2.349549 3.199801 14 C 3.323065 4.909052 2.850521 1.406311 1.952051 15 C 4.528764 3.617638 2.362196 2.463972 2.525230 16 C 5.033889 2.346081 3.632062 2.790809 2.482557 17 C 6.318463 1.347195 4.089860 4.177196 3.814492 18 C 7.055184 2.372338 3.624192 5.064162 4.822183 19 C 6.723939 3.629895 2.369410 4.899147 4.854901 20 C 5.547416 4.066418 1.374087 3.767701 3.883747 21 C 2.805806 5.805833 2.864849 2.393236 2.696645 22 C 1.769417 6.649499 4.174530 2.861124 2.988486 23 C 1.680610 8.385783 6.589701 4.418812 4.366539 24 C 2.560235 8.524978 6.055958 4.890753 4.877494 25 C 3.989070 9.750461 7.064494 6.350230 6.313107 26 C 4.672192 10.826683 8.415546 7.289909 7.222097 27 C 6.050832 12.002523 9.433610 8.631157 8.555252 28 C 6.757237 12.208128 9.293152 9.125832 9.064800 29 C 6.313044 11.271749 8.093791 8.402419 8.367148 30 C 5.006456 10.015183 6.889056 7.019859 7.000225 31 C 8.180917 13.516967 10.539399 10.550591 10.482089 32 H 8.283879 5.786354 5.434918 5.612518 6.127854 33 H 4.971418 6.013910 5.571201 2.732034 3.433940 34 H 4.743497 2.555086 4.532649 2.449855 1.976612 35 H 8.048075 2.584637 4.539396 6.106357 5.801249 36 H 3.755858 6.092396 2.193712 3.374713 3.659112 37 H 2.414342 9.155624 7.657796 5.190526 5.093139 38 H 4.380873 10.864066 8.796391 7.129397 7.049782 39 H 6.735117 12.859230 10.457941 9.411342 9.320562 40 H 7.149729 11.628224 8.231756 9.037848 9.013393 41 H 4.964194 9.344746 5.952990 6.596273 6.605728 42 H 4.911193 6.228836 2.321089 3.301418 4.064610 43 H 3.889751 6.722329 3.878098 2.525912 3.471559 6 7 8 9 10 6 N 0.000000 7 N 2.261452 0.000000 8 N 2.187816 1.350451 0.000000 9 N 8.000107 6.927515 6.022804 0.000000 10 N 15.547934 14.354746 13.518918 7.599789 0.000000 11 C 1.358372 1.319935 2.079747 8.003657 15.514016 12 C 1.320043 2.205911 1.345821 6.784380 14.298802 13 C 3.592214 2.430116 1.440314 4.664703 12.099556 14 C 4.338279 3.386533 2.477436 3.778161 11.370182 15 C 4.485713 3.303346 2.947383 4.643225 12.060292 16 C 4.468598 3.851268 3.562387 5.570320 12.904331 17 C 5.180967 4.472611 4.550660 6.604197 13.685996 18 C 5.879098 4.689284 5.036975 6.846509 13.667334 19 C 5.871298 4.232466 4.612157 6.146184 12.909830 20 C 5.194694 3.496340 3.583319 5.044360 12.122017 21 C 5.764546 4.598817 3.765127 2.377509 9.926987 22 C 6.730505 5.831700 4.840175 1.342166 8.896902 23 C 8.435967 7.950500 6.790324 2.303990 7.768303 24 C 8.853107 8.007200 6.985928 1.335595 6.853589 25 C 10.276169 9.317776 8.350847 2.435807 5.383354 26 C 11.259720 10.473473 9.425578 3.712932 4.829055 27 C 12.580785 11.698481 10.695376 4.854997 3.506494 28 C 12.998244 11.891525 11.004721 5.056723 2.591683 29 C 12.163612 10.893369 10.106117 4.215472 3.507773 30 C 10.794897 9.571272 8.755546 2.831369 4.828696 31 C 14.402855 13.244266 12.387661 6.454822 1.162047 32 H 2.151153 2.099044 3.122127 8.953822 16.432439 33 H 2.150952 3.232287 2.132738 6.571347 13.985403 34 H 4.287794 4.215580 3.692676 5.777974 13.129625 35 H 6.709134 5.586657 6.045868 7.773204 14.340933 36 H 6.271838 4.753101 4.175738 2.554995 9.728008 37 H 9.150424 8.846311 7.634148 3.340421 7.703787 38 H 11.096897 10.524647 9.391404 4.071203 5.628032 39 H 13.371506 12.597919 11.546714 5.817687 3.489124 40 H 12.670077 11.247080 10.565396 4.855122 3.490434 41 H 10.211458 8.834837 8.125274 2.471492 5.647420 42 H 4.204886 2.496888 2.051595 4.768243 11.973701 43 H 3.976423 3.229319 2.076653 4.553265 11.810796 11 12 13 14 15 11 C 0.000000 12 C 2.087561 0.000000 13 C 3.464887 2.516079 0.000000 14 C 4.316949 3.258087 1.548499 0.000000 15 C 4.177196 3.770704 2.559908 1.561504 0.000000 16 C 4.340541 3.971655 3.594491 2.563353 1.398157 17 C 4.840919 4.975754 4.734482 3.831663 2.395511 18 C 5.234032 5.728154 5.111939 4.359362 2.797892 19 C 5.075415 5.577274 4.446986 3.867486 2.435836 20 C 4.531125 4.652873 3.164904 2.587603 1.395586 21 C 5.668328 4.637613 2.491725 1.477980 2.425384 22 C 6.823230 5.508181 3.561206 2.565594 3.611888 23 C 8.799240 7.150139 5.609618 4.719645 5.833958 24 C 9.008805 7.587167 5.664623 4.785487 5.754856 25 C 10.374111 9.012613 6.985678 6.156717 7.032724 26 C 11.471837 9.968873 8.094669 7.285437 8.239645 27 C 12.740457 11.293581 9.332825 8.547013 9.437423 28 C 13.014587 11.742561 9.600420 8.834682 9.591729 29 C 12.064689 10.949954 8.692148 7.936562 8.583601 30 C 10.721066 9.580760 7.351496 6.563154 7.251893 31 C 14.389321 13.150905 10.973685 10.229909 10.946570 32 H 1.081772 3.131911 4.452574 5.274715 4.930367 33 H 3.148060 1.080315 2.845432 3.367128 4.165882 34 H 4.489473 3.747512 3.835655 2.795086 2.181709 35 H 6.020978 6.685037 6.187273 5.444916 3.883690 36 H 5.948304 5.246967 2.895472 2.195241 2.667306 37 H 9.622522 7.864788 6.520046 5.665293 6.796674 38 H 11.435895 9.794990 8.130124 7.327731 8.376169 39 H 13.602084 12.071809 10.208175 9.431957 10.368339 40 H 12.463395 11.498205 9.152176 8.434621 8.957817 41 H 10.026120 9.048959 6.727027 5.957265 6.517995 42 H 3.744296 3.331902 1.087828 2.177444 2.830180 43 H 4.103781 2.764759 1.092640 2.153684 3.492118 16 17 18 19 20 16 C 0.000000 17 C 1.386471 0.000000 18 C 2.433056 1.395670 0.000000 19 C 2.810546 2.400685 1.385988 0.000000 20 C 2.394787 2.719298 2.365941 1.369779 0.000000 21 C 3.543737 4.672361 4.971770 4.270414 2.993495 22 C 4.486824 5.653105 6.072976 5.483603 4.286274 23 C 6.423644 7.613049 8.212098 7.784732 6.650795 24 C 6.535957 7.615826 7.983137 7.386849 6.296906 25 C 7.842865 8.833299 9.081926 8.424590 7.414506 26 C 8.962378 9.991233 10.334257 9.745600 8.724067 27 C 10.189024 11.154624 11.407580 10.774771 9.811230 28 C 10.427578 11.290086 11.372922 10.647009 9.768739 29 C 9.489777 10.286063 10.253611 9.457237 8.624300 30 C 8.163477 9.016855 9.051567 8.273899 7.371719 31 C 11.787899 12.602404 12.624641 11.878885 11.053875 32 H 4.995942 5.236438 5.482277 5.393890 5.088585 33 H 4.300663 5.449071 6.348813 6.248917 5.238571 34 H 1.083662 2.130302 3.399332 3.892718 3.398213 35 H 3.395721 2.136157 1.090385 2.177478 3.374583 36 H 3.943157 4.850390 4.838306 3.897079 2.686196 37 H 7.281570 8.477444 9.155619 8.799316 7.679722 38 H 9.005383 10.104381 10.585097 10.084372 9.017046 39 H 11.069819 12.060809 12.374592 11.783843 10.807385 40 H 9.907576 10.604766 10.432222 9.571891 8.833344 41 H 7.499338 8.282210 8.202333 7.351743 6.492294 42 H 4.064424 5.016001 5.095514 4.180410 2.927146 43 H 4.457820 5.691367 6.153953 5.497506 4.180345 21 22 23 24 25 21 C 0.000000 22 C 1.380434 0.000000 23 C 3.784793 2.420201 0.000000 24 C 3.523731 2.221523 1.406484 0.000000 25 C 4.803935 3.604270 2.555597 1.470496 0.000000 26 C 6.018229 4.725709 3.018729 2.506320 1.400885 27 C 7.217932 5.983881 4.403177 3.774910 2.420000 28 C 7.414466 6.329689 5.215866 4.261947 2.791672 29 C 6.474151 5.550053 4.970870 3.755038 2.420555 30 C 5.108059 4.166463 3.796603 2.477027 1.401720 31 C 8.794828 7.743856 6.620033 5.691559 4.221308 32 H 6.596865 7.803976 9.838272 10.002704 11.348821 33 H 4.647298 5.269434 6.597229 7.208162 8.652748 34 H 3.875859 4.593890 6.232623 6.575752 7.945488 35 H 6.008704 7.068364 9.155505 8.894321 9.932134 36 H 1.085358 2.089648 4.455174 3.865751 4.926471 37 H 4.831640 3.483595 1.081849 2.240568 2.942170 38 H 6.198988 4.839271 2.712808 2.746094 2.167401 39 H 8.151728 6.871712 5.056548 4.651298 3.403699 40 H 6.957991 6.193733 5.916773 4.623396 3.404929 41 H 4.481529 3.780626 4.071773 2.667699 2.149587 42 H 2.692539 3.885092 6.081943 5.894251 7.090659 43 H 2.769503 3.481488 5.196386 5.376134 6.691216 26 27 28 29 30 26 C 0.000000 27 C 1.385594 0.000000 28 C 2.409243 1.400778 0.000000 29 C 2.792322 2.429578 1.401647 0.000000 30 C 2.418222 2.791076 2.408378 1.384477 0.000000 31 C 3.715392 2.449508 1.429637 2.451109 3.715124 32 H 12.478593 13.731027 13.956611 12.962640 11.632892 33 H 9.494412 10.846876 11.411932 10.729986 9.362332 34 H 8.949130 10.230431 10.609333 9.785592 8.440355 35 H 11.181427 12.209126 12.120705 10.983768 9.836212 36 H 6.250800 7.324475 7.315619 6.227003 4.927288 37 H 2.883979 4.216446 5.264276 5.305258 4.317438 38 H 1.084494 2.129092 3.384560 3.876687 3.409104 39 H 2.147246 1.084317 2.158352 3.411567 3.875380 40 H 3.876812 3.411387 2.158945 1.084506 2.147304 41 H 3.397232 3.875144 3.394907 2.145440 1.084131 42 H 8.285540 9.438060 9.555397 8.545206 7.258318 43 H 7.688759 8.941249 9.308468 8.509654 7.185777 31 32 33 34 35 31 C 0.000000 32 H 15.317639 0.000000 33 H 12.830561 4.164223 0.000000 34 H 11.995992 5.217279 3.850878 0.000000 35 H 13.329192 6.120102 7.328952 4.260720 0.000000 36 H 8.633616 6.782303 5.426568 4.511918 5.823196 37 H 6.595530 10.677117 7.205678 6.980787 10.083435 38 H 4.576670 12.472622 9.216688 8.862831 11.461270 39 H 2.672324 14.611989 11.558877 11.042632 13.177970 40 H 2.674081 13.311173 11.365044 10.303716 11.103553 41 H 4.593599 10.891766 8.942670 7.891212 8.972490 42 H 10.879522 4.586783 3.829328 4.539206 6.134025 43 H 10.683467 5.131535 2.757632 4.517635 7.236857 36 37 38 39 40 36 H 0.000000 37 H 5.533931 0.000000 38 H 6.603646 2.212244 0.000000 39 H 8.324375 4.657861 2.450931 0.000000 40 H 6.553482 6.330667 4.961139 4.306192 0.000000 41 H 4.121690 4.802565 4.303200 4.959458 2.478313 42 H 2.668900 7.055937 8.451092 10.366613 8.890039 43 H 3.315087 6.024406 7.641349 9.757375 9.048940 41 42 43 41 H 0.000000 42 H 6.528290 0.000000 43 H 6.684511 1.782918 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170609 0.0584904 0.0553377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5344150328 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= -0.001546 0.000485 -0.000458 Rot= 1.000000 -0.000004 0.000001 0.000047 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2846 1372. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2823 1247. Error on total polarization charges = 0.01018 SCF Done: E(RPBE1PBE) = -1753.10334208 A.U. after 9 cycles NFock= 9 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 0.000066150 0.000029346 0.000079033 2 9 0.000001137 -0.000026016 -0.000034206 3 9 -0.000018984 -0.000004447 -0.000030114 4 8 -0.000043680 0.000000625 0.000021581 5 1 0.000018528 0.000013031 -0.000043255 6 7 -0.000134588 0.000072863 -0.000073858 7 7 -0.000132492 -0.000129386 -0.000090651 8 7 0.000049638 -0.000047418 0.000077042 9 7 0.000036425 0.000018696 -0.000005340 10 7 0.000032854 -0.000000871 0.000027173 11 6 0.000217167 0.000107195 -0.000125766 12 6 0.000000870 0.000015918 0.000147042 13 6 -0.000039260 -0.000036163 0.000037037 14 6 -0.000060383 0.000065917 0.000025677 15 6 0.000048481 -0.000077899 0.000019954 16 6 0.000033757 0.000033722 0.000018930 17 6 -0.000034898 0.000046214 0.000002501 18 6 0.000001809 -0.000042247 0.000007184 19 6 -0.000010768 0.000044278 0.000038201 20 6 0.000063495 0.000015285 -0.000038421 21 6 -0.000000445 -0.000053458 -0.000017962 22 6 -0.000056872 -0.000040766 -0.000016213 23 6 -0.000048818 0.000002117 -0.000093662 24 6 0.000016858 0.000002242 0.000076593 25 6 0.000004143 0.000030482 -0.000007194 26 6 0.000004337 -0.000014380 -0.000049849 27 6 -0.000005044 0.000032465 0.000042320 28 6 0.000037632 -0.000033593 -0.000005440 29 6 -0.000008348 0.000024937 0.000033857 30 6 0.000023074 -0.000055140 -0.000029959 31 6 -0.000060608 0.000012893 -0.000028627 32 1 0.000001144 0.000000671 -0.000024588 33 1 -0.000000922 0.000008212 0.000024253 34 1 -0.000011375 -0.000010484 0.000028433 35 1 -0.000011429 -0.000006565 -0.000003557 36 1 -0.000004199 -0.000005701 0.000015365 37 1 0.000000639 -0.000012599 -0.000007425 38 1 -0.000006235 0.000003008 0.000001309 39 1 0.000003977 0.000002628 -0.000004630 40 1 0.000006245 -0.000007961 -0.000000916 41 1 0.000000289 0.000006083 -0.000000784 42 1 0.000014773 0.000003572 -0.000008371 43 1 0.000005925 0.000012692 0.000017301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217167 RMS 0.000047405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157473 RMS 0.000030903 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -1.41D-06 DEPred=-2.08D-06 R= 6.75D-01 TightC=F SS= 1.41D+00 RLast= 9.46D-03 DXNew= 2.3972D-01 2.8372D-02 Trust test= 6.75D-01 RLast= 9.46D-03 DXMaxT set to 1.43D-01 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00237 0.00738 0.00975 0.01167 0.01196 Eigenvalues --- 0.01279 0.01452 0.01570 0.01686 0.01725 Eigenvalues --- 0.01781 0.01796 0.01851 0.01994 0.02047 Eigenvalues --- 0.02077 0.02078 0.02084 0.02139 0.02146 Eigenvalues --- 0.02154 0.02180 0.02181 0.02208 0.02211 Eigenvalues --- 0.02215 0.02216 0.02262 0.02305 0.02331 Eigenvalues --- 0.02367 0.02465 0.02512 0.02527 0.03296 Eigenvalues --- 0.04246 0.04541 0.05482 0.06847 0.07492 Eigenvalues --- 0.07862 0.08497 0.09364 0.11529 0.12856 Eigenvalues --- 0.15885 0.15931 0.15995 0.15997 0.16000 Eigenvalues --- 0.16000 0.16004 0.16006 0.16013 0.16053 Eigenvalues --- 0.16213 0.17642 0.20265 0.22038 0.22160 Eigenvalues --- 0.22919 0.23015 0.23400 0.23566 0.23661 Eigenvalues --- 0.23806 0.24001 0.24600 0.24865 0.24949 Eigenvalues --- 0.24998 0.25051 0.25235 0.25620 0.25867 Eigenvalues --- 0.27508 0.28007 0.30118 0.32510 0.34128 Eigenvalues --- 0.34330 0.34716 0.34947 0.35117 0.35283 Eigenvalues --- 0.35357 0.35375 0.35440 0.35526 0.35664 Eigenvalues --- 0.35795 0.35846 0.35904 0.36079 0.37391 Eigenvalues --- 0.39987 0.41018 0.41684 0.41859 0.42461 Eigenvalues --- 0.43497 0.43689 0.44407 0.45504 0.45689 Eigenvalues --- 0.46674 0.46764 0.46829 0.46901 0.48233 Eigenvalues --- 0.48832 0.49476 0.51437 0.52158 0.52702 Eigenvalues --- 0.53335 0.54017 0.54398 0.55860 0.57203 Eigenvalues --- 0.60097 0.66336 1.26688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.45558737D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95471 0.06126 0.02977 -0.01436 -0.04135 RFO-DIIS coefs: 0.00996 Iteration 1 RMS(Cart)= 0.00168103 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34371 -0.00003 0.00005 -0.00011 -0.00006 3.34365 R2 3.17589 -0.00006 0.00002 -0.00018 -0.00016 3.17573 R3 2.54583 0.00003 -0.00004 0.00006 0.00002 2.54585 R4 2.59665 -0.00003 0.00007 -0.00009 -0.00003 2.59662 R5 1.82663 -0.00002 0.00002 -0.00011 -0.00009 1.82655 R6 2.65754 -0.00001 0.00005 0.00010 0.00015 2.65769 R7 2.56695 0.00000 -0.00000 0.00004 0.00004 2.56699 R8 2.49452 0.00016 -0.00001 0.00011 0.00009 2.49461 R9 2.55198 0.00010 0.00002 0.00004 0.00006 2.55205 R10 2.49432 0.00001 -0.00000 -0.00001 -0.00001 2.49431 R11 2.54323 -0.00009 0.00001 -0.00009 -0.00007 2.54316 R12 2.72180 0.00005 -0.00004 0.00011 0.00007 2.72187 R13 2.53633 0.00000 -0.00001 0.00001 0.00001 2.53633 R14 2.52391 0.00002 -0.00006 0.00011 0.00005 2.52396 R15 2.19595 0.00002 -0.00001 0.00003 0.00002 2.19597 R16 2.04425 0.00002 0.00001 0.00000 0.00001 2.04427 R17 2.04150 0.00001 0.00001 -0.00002 -0.00001 2.04149 R18 2.92624 0.00000 0.00001 0.00001 0.00002 2.92626 R19 2.05570 0.00001 -0.00001 0.00000 -0.00001 2.05569 R20 2.06479 0.00001 0.00000 -0.00002 -0.00002 2.06478 R21 2.95081 -0.00006 -0.00006 -0.00020 -0.00027 2.95055 R22 2.79298 -0.00002 0.00005 -0.00012 -0.00007 2.79291 R23 2.64213 -0.00004 0.00000 -0.00009 -0.00008 2.64205 R24 2.63728 0.00003 0.00005 0.00000 0.00005 2.63733 R25 2.62005 0.00001 0.00000 0.00001 0.00002 2.62007 R26 2.04782 0.00001 0.00001 -0.00001 0.00001 2.04783 R27 2.63743 -0.00003 0.00000 0.00000 0.00001 2.63744 R28 2.61914 0.00004 -0.00002 0.00008 0.00006 2.61920 R29 2.06053 0.00001 0.00000 -0.00000 0.00000 2.06053 R30 2.58851 0.00002 -0.00003 -0.00001 -0.00004 2.58847 R31 2.60864 -0.00000 -0.00007 0.00002 -0.00005 2.60859 R32 2.05103 -0.00000 -0.00001 0.00002 0.00001 2.05104 R33 2.65787 0.00002 0.00002 0.00000 0.00002 2.65789 R34 2.04440 0.00001 -0.00000 0.00001 0.00001 2.04440 R35 2.77883 -0.00003 -0.00000 -0.00001 -0.00001 2.77883 R36 2.64729 -0.00001 -0.00001 0.00001 0.00000 2.64729 R37 2.64887 -0.00004 0.00002 -0.00006 -0.00003 2.64883 R38 2.61839 0.00004 -0.00002 0.00008 0.00006 2.61845 R39 2.04940 -0.00000 0.00001 -0.00005 -0.00003 2.04936 R40 2.64709 -0.00002 0.00001 -0.00004 -0.00002 2.64706 R41 2.04906 -0.00001 0.00001 -0.00003 -0.00002 2.04904 R42 2.64873 -0.00000 0.00000 0.00001 0.00001 2.64874 R43 2.70162 0.00001 -0.00000 -0.00002 -0.00002 2.70160 R44 2.61628 0.00003 -0.00002 0.00004 0.00002 2.61631 R45 2.04942 -0.00001 0.00001 -0.00004 -0.00003 2.04939 R46 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 A1 1.55433 0.00001 -0.00007 0.00008 0.00002 1.55435 A2 1.90760 -0.00001 -0.00005 0.00002 -0.00003 1.90757 A3 1.78726 0.00008 0.00007 -0.00000 0.00007 1.78733 A4 1.78546 0.00014 0.00007 0.00010 0.00017 1.78563 A5 1.91631 -0.00006 -0.00004 -0.00006 -0.00010 1.91622 A6 2.11295 0.00007 0.00000 0.00011 0.00011 2.11306 A7 2.25319 -0.00001 0.00004 -0.00006 -0.00003 2.25316 A8 1.95685 -0.00001 -0.00006 0.00009 0.00003 1.95688 A9 2.01060 -0.00014 -0.00009 -0.00008 -0.00017 2.01044 A10 2.15139 0.00006 0.00005 0.00001 0.00005 2.15145 A11 2.12115 0.00008 0.00004 0.00008 0.00012 2.12128 A12 1.92513 -0.00001 -0.00002 0.00004 0.00002 1.92515 A13 2.21681 0.00003 0.00000 0.00011 0.00012 2.21693 A14 2.14125 -0.00002 0.00002 -0.00015 -0.00014 2.14111 A15 1.95340 -0.00000 -0.00003 0.00007 0.00003 1.95344 A16 1.87920 -0.00001 0.00007 -0.00017 -0.00010 1.87910 A17 1.90893 0.00001 -0.00005 0.00015 0.00010 1.90904 A18 1.92232 0.00001 0.00001 0.00009 0.00010 1.92242 A19 1.88525 -0.00000 -0.00005 0.00003 -0.00002 1.88524 A20 1.91472 -0.00001 0.00004 -0.00017 -0.00012 1.91460 A21 1.83678 0.00003 -0.00007 0.00009 0.00002 1.83680 A22 1.95720 -0.00004 -0.00002 0.00007 0.00005 1.95726 A23 1.95690 -0.00002 -0.00020 -0.00020 -0.00041 1.95649 A24 1.93376 -0.00002 0.00017 -0.00010 0.00006 1.93382 A25 1.93406 -0.00001 0.00008 -0.00007 0.00001 1.93407 A26 1.84723 0.00006 0.00005 0.00020 0.00025 1.84749 A27 2.09292 -0.00008 -0.00000 0.00012 0.00012 2.09304 A28 2.12933 0.00009 0.00003 -0.00005 -0.00001 2.12932 A29 2.05960 -0.00001 -0.00003 -0.00006 -0.00010 2.05951 A30 2.07156 0.00003 -0.00002 0.00012 0.00010 2.07166 A31 2.13902 -0.00003 0.00004 -0.00007 -0.00004 2.13898 A32 2.07115 0.00000 -0.00002 -0.00003 -0.00005 2.07109 A33 2.06345 -0.00000 0.00000 -0.00004 -0.00004 2.06341 A34 2.08977 0.00002 -0.00003 0.00017 0.00013 2.08990 A35 2.12891 -0.00002 0.00004 -0.00014 -0.00009 2.12882 A36 2.08251 0.00001 -0.00000 0.00005 0.00005 2.08256 A37 2.05853 -0.00002 0.00002 -0.00013 -0.00011 2.05842 A38 2.14098 0.00001 -0.00001 0.00007 0.00006 2.14103 A39 2.06482 -0.00001 -0.00002 -0.00006 -0.00009 2.06473 A40 2.04291 0.00002 0.00002 -0.00010 -0.00008 2.04283 A41 2.08445 -0.00001 -0.00007 0.00009 0.00002 2.08448 A42 2.15521 -0.00001 0.00005 0.00002 0.00008 2.15529 A43 2.22783 -0.00001 -0.00019 0.00006 -0.00013 2.22770 A44 2.04208 0.00002 0.00009 -0.00002 0.00007 2.04215 A45 2.01326 -0.00001 0.00010 -0.00003 0.00006 2.01333 A46 1.96806 0.00000 0.00007 -0.00008 -0.00001 1.96805 A47 2.19021 0.00000 -0.00011 0.00004 -0.00007 2.19014 A48 2.12355 -0.00001 0.00004 0.00003 0.00007 2.12362 A49 1.95048 0.00001 0.00002 0.00006 0.00008 1.95056 A50 2.09949 -0.00002 0.00002 -0.00011 -0.00009 2.09941 A51 2.23317 0.00001 -0.00004 0.00005 0.00002 2.23319 A52 1.99500 -0.00002 0.00004 -0.00014 -0.00010 1.99490 A53 2.10117 -0.00001 -0.00002 0.00004 0.00003 2.10120 A54 2.18697 0.00003 -0.00002 0.00009 0.00007 2.18704 A55 2.12175 0.00000 0.00000 0.00001 0.00001 2.12176 A56 2.07968 -0.00001 -0.00000 -0.00001 -0.00002 2.07967 A57 2.08175 0.00000 -0.00000 0.00001 0.00001 2.08176 A58 2.10424 -0.00000 -0.00000 -0.00000 -0.00001 2.10423 A59 2.10958 0.00000 -0.00000 0.00004 0.00004 2.10962 A60 2.06936 -0.00000 0.00000 -0.00004 -0.00003 2.06932 A61 2.08890 -0.00000 0.00001 -0.00003 -0.00002 2.08888 A62 2.09925 -0.00000 -0.00000 -0.00001 -0.00001 2.09924 A63 2.09503 0.00000 -0.00001 0.00004 0.00003 2.09506 A64 2.09812 0.00000 -0.00001 0.00004 0.00003 2.09815 A65 2.09193 0.00001 0.00001 -0.00002 -0.00002 2.09191 A66 2.09313 -0.00001 0.00001 -0.00002 -0.00001 2.09312 A67 2.08796 -0.00000 0.00001 -0.00004 -0.00003 2.08794 A68 2.09446 0.00000 -0.00001 0.00005 0.00003 2.09450 A69 2.10076 0.00000 0.00000 -0.00001 -0.00001 2.10075 A70 2.10539 0.00000 -0.00000 0.00002 0.00002 2.10541 A71 2.07961 0.00000 -0.00001 0.00003 0.00002 2.07963 A72 2.09818 -0.00001 0.00002 -0.00006 -0.00004 2.09815 A73 3.14217 -0.00002 -0.00017 -0.00002 -0.00019 3.14199 A74 3.14036 0.00006 0.00005 0.00178 0.00182 3.14218 D1 -0.00743 0.00005 0.00034 0.00105 0.00140 -0.00603 D2 3.07863 0.00003 0.00029 0.00080 0.00109 3.07972 D3 0.00233 -0.00005 -0.00034 -0.00110 -0.00144 0.00089 D4 3.13573 -0.00001 -0.00013 -0.00021 -0.00034 3.13539 D5 -2.86915 0.00003 0.00009 0.00153 0.00162 -2.86754 D6 -0.76536 0.00000 0.00023 0.00150 0.00174 -0.76362 D7 1.31004 0.00004 0.00014 0.00168 0.00182 1.31186 D8 0.00330 -0.00009 0.00005 -0.00142 -0.00137 0.00193 D9 3.13605 0.00000 -0.00005 0.00012 0.00007 3.13612 D10 -0.00561 0.00005 0.00001 0.00078 0.00079 -0.00482 D11 3.13766 0.00003 -0.00005 0.00057 0.00051 3.13817 D12 -0.00388 -0.00005 0.00008 -0.00084 -0.00076 -0.00464 D13 -3.10785 -0.00004 0.00006 -0.00051 -0.00045 -3.10829 D14 0.00033 0.00009 -0.00008 0.00142 0.00134 0.00167 D15 -3.13259 -0.00000 0.00002 -0.00009 -0.00007 -3.13266 D16 0.00632 -0.00000 -0.00006 0.00003 -0.00003 0.00628 D17 -3.13687 0.00002 -0.00000 0.00023 0.00023 -3.13664 D18 3.10637 -0.00002 -0.00004 -0.00034 -0.00038 3.10600 D19 -0.03681 0.00000 0.00002 -0.00014 -0.00011 -0.03692 D20 1.78125 -0.00001 0.00009 -0.00016 -0.00007 1.78118 D21 -0.33377 -0.00001 0.00005 -0.00020 -0.00015 -0.33391 D22 -2.41338 -0.00000 -0.00002 0.00002 0.00000 -2.41338 D23 -1.31472 0.00001 0.00007 0.00024 0.00031 -1.31441 D24 2.85345 0.00000 0.00002 0.00021 0.00023 2.85368 D25 0.77383 0.00001 -0.00004 0.00043 0.00038 0.77422 D26 0.01064 -0.00004 -0.00025 -0.00069 -0.00095 0.00969 D27 -3.07783 -0.00002 -0.00020 -0.00045 -0.00065 -3.07848 D28 -0.00898 0.00000 -0.00001 -0.00016 -0.00017 -0.00915 D29 -3.14058 0.00001 0.00009 0.00009 0.00019 -3.14040 D30 1.14819 -0.00000 -0.00023 -0.00002 -0.00025 1.14794 D31 -0.97096 0.00004 -0.00026 -0.00010 -0.00036 -0.97133 D32 -3.01604 -0.00002 -0.00047 -0.00025 -0.00072 -3.01677 D33 -3.04510 -0.00001 -0.00015 -0.00014 -0.00029 -3.04538 D34 1.11893 0.00003 -0.00018 -0.00022 -0.00040 1.11854 D35 -0.92614 -0.00003 -0.00039 -0.00036 -0.00076 -0.92690 D36 -0.95421 -0.00002 -0.00012 -0.00027 -0.00039 -0.95460 D37 -3.07337 0.00003 -0.00015 -0.00035 -0.00050 -3.07386 D38 1.16474 -0.00003 -0.00036 -0.00050 -0.00086 1.16388 D39 -0.04414 0.00002 -0.00072 0.00135 0.00062 -0.04352 D40 -3.12923 0.00002 -0.00078 0.00112 0.00035 -3.12888 D41 2.00248 0.00002 -0.00071 0.00144 0.00073 2.00321 D42 -1.08260 0.00002 -0.00077 0.00121 0.00045 -1.08215 D43 -2.18303 0.00003 -0.00049 0.00142 0.00093 -2.18211 D44 1.01507 0.00003 -0.00055 0.00120 0.00065 1.01571 D45 0.10461 0.00002 -0.00025 0.00014 -0.00012 0.10449 D46 -3.03176 0.00002 -0.00025 0.00003 -0.00022 -3.03198 D47 -1.94202 0.00000 -0.00009 0.00020 0.00011 -1.94191 D48 1.20480 -0.00000 -0.00009 0.00010 0.00001 1.20481 D49 2.24369 -0.00000 -0.00037 0.00024 -0.00013 2.24357 D50 -0.89267 -0.00001 -0.00036 0.00014 -0.00023 -0.89290 D51 -3.10907 -0.00001 0.00002 -0.00044 -0.00043 -3.10950 D52 -0.02638 0.00000 -0.00016 0.00005 -0.00010 -0.02648 D53 -0.02175 -0.00001 0.00007 -0.00023 -0.00016 -0.02191 D54 3.06094 0.00001 -0.00010 0.00027 0.00017 3.06111 D55 0.05152 0.00001 -0.00023 0.00052 0.00030 0.05182 D56 -3.12792 0.00002 -0.00011 0.00098 0.00087 -3.12705 D57 -3.03460 0.00001 -0.00028 0.00030 0.00002 -3.03458 D58 0.06915 0.00002 -0.00017 0.00076 0.00059 0.06973 D59 3.13840 -0.00001 -0.00010 -0.00002 -0.00013 3.13827 D60 -0.05269 -0.00001 0.00009 -0.00036 -0.00026 -0.05295 D61 0.05338 -0.00002 0.00006 -0.00050 -0.00044 0.05294 D62 -3.13770 -0.00002 0.00026 -0.00083 -0.00058 -3.13828 D63 -3.10861 0.00001 0.00004 0.00012 0.00016 -3.10846 D64 0.08343 0.00001 0.00001 0.00015 0.00016 0.08359 D65 0.08320 0.00001 -0.00016 0.00047 0.00030 0.08350 D66 -3.00794 0.00000 -0.00019 0.00049 0.00030 -3.00764 D67 -0.03642 0.00000 0.00007 0.00003 0.00010 -0.03632 D68 3.05223 0.00001 0.00010 -0.00000 0.00009 3.05232 D69 3.06341 -0.00001 0.00022 -0.00019 0.00002 3.06343 D70 -0.03948 -0.00002 0.00010 -0.00065 -0.00055 -0.04004 D71 0.08057 0.00001 -0.00009 -0.00012 -0.00022 0.08036 D72 -3.12119 -0.00001 -0.00015 -0.00040 -0.00055 -3.12175 D73 -3.06617 0.00001 -0.00010 -0.00002 -0.00012 -3.06629 D74 0.01524 -0.00001 -0.00015 -0.00030 -0.00045 0.01479 D75 0.00322 0.00004 0.00028 0.00098 0.00125 0.00448 D76 3.13425 0.00003 0.00017 0.00071 0.00088 3.13513 D77 -3.12941 0.00000 0.00005 0.00001 0.00005 -3.12935 D78 0.00162 -0.00001 -0.00006 -0.00026 -0.00032 0.00130 D79 -3.06621 -0.00002 -0.00016 -0.00130 -0.00146 -3.06766 D80 0.07536 -0.00002 -0.00013 -0.00133 -0.00146 0.07390 D81 0.08655 -0.00001 -0.00005 -0.00102 -0.00106 0.08548 D82 -3.05507 -0.00001 -0.00002 -0.00105 -0.00107 -3.05614 D83 -3.13869 -0.00000 0.00002 -0.00007 -0.00005 -3.13874 D84 0.00916 -0.00000 0.00002 -0.00015 -0.00013 0.00903 D85 0.00293 -0.00000 -0.00001 -0.00003 -0.00004 0.00289 D86 -3.13240 -0.00000 -0.00001 -0.00012 -0.00013 -3.13253 D87 3.13898 0.00000 -0.00002 0.00004 0.00002 3.13900 D88 -0.00122 0.00000 -0.00003 0.00006 0.00003 -0.00119 D89 -0.00264 0.00000 0.00001 0.00001 0.00002 -0.00262 D90 3.14035 0.00000 -0.00000 0.00003 0.00003 3.14037 D91 -0.00105 0.00000 0.00000 0.00005 0.00005 -0.00099 D92 -3.14069 -0.00000 0.00000 -0.00002 -0.00002 -3.14071 D93 3.13443 0.00000 0.00001 0.00013 0.00014 3.13457 D94 -0.00521 0.00000 0.00000 0.00006 0.00006 -0.00515 D95 -0.00116 -0.00000 0.00000 -0.00004 -0.00004 -0.00120 D96 3.14108 -0.00000 -0.00001 -0.00009 -0.00010 3.14098 D97 3.13849 0.00000 0.00000 0.00003 0.00003 3.13852 D98 -0.00246 -0.00000 -0.00001 -0.00002 -0.00002 -0.00248 D99 0.00145 0.00000 -0.00000 0.00002 0.00002 0.00146 D100 -3.14105 0.00000 -0.00000 0.00003 0.00003 -3.14102 D101 -3.14079 0.00000 0.00001 0.00006 0.00007 -3.14072 D102 -0.00010 0.00000 0.00001 0.00008 0.00009 -0.00002 D103 0.00047 -0.00000 -0.00001 -0.00000 -0.00001 0.00046 D104 3.14065 -0.00000 0.00001 -0.00002 -0.00001 3.14064 D105 -3.14022 -0.00000 -0.00000 -0.00002 -0.00002 -3.14024 D106 -0.00004 -0.00000 0.00001 -0.00003 -0.00003 -0.00006 Item Value Threshold Converged? Maximum Force 0.000157 0.000002 NO RMS Force 0.000031 0.000001 NO Maximum Displacement 0.007813 0.000006 NO RMS Displacement 0.001681 0.000004 NO Predicted change in Energy=-7.241438D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189803 5.358946 7.720308 2 9 0 -0.341022 7.430135 1.454734 3 9 0 2.953118 10.150362 4.816345 4 8 0 2.717835 5.927266 5.046392 5 1 0 1.772639 5.736905 4.978434 6 7 0 5.159104 6.079156 1.639740 7 7 0 4.909395 8.142598 2.530548 8 7 0 4.743529 7.193021 3.476381 9 7 0 1.877375 7.729613 8.745989 10 7 0 -0.093707 9.141115 15.948752 11 6 0 5.156917 7.424390 1.451138 12 6 0 4.890924 5.972936 2.927934 13 6 0 4.408414 7.544949 4.832280 14 6 0 2.906641 7.318158 5.134156 15 6 0 2.013052 8.098561 4.119108 16 6 0 1.194881 7.397843 3.227868 17 6 0 0.441028 8.115098 2.311582 18 6 0 0.428850 9.510629 2.295754 19 6 0 1.266029 10.206497 3.153632 20 6 0 2.047858 9.490275 4.020816 21 6 0 2.554196 7.843932 6.469695 22 6 0 2.197623 7.123657 7.592006 23 6 0 1.761821 5.506223 9.338735 24 6 0 1.639160 6.853025 9.725137 25 6 0 1.270270 7.321339 11.069365 26 6 0 1.100476 6.429053 12.135889 27 6 0 0.749342 6.892851 13.393486 28 6 0 0.563908 8.265900 13.599634 29 6 0 0.733839 9.167559 12.540026 30 6 0 1.084450 8.693457 11.287383 31 6 0 0.200861 8.748421 14.895472 32 1 0 5.349263 7.889702 0.493676 33 1 0 4.795861 5.061171 3.499523 34 1 0 1.167026 6.315202 3.189878 35 1 0 -0.281623 10.007862 1.634748 36 1 0 2.569507 8.921959 6.594743 37 1 0 1.609227 4.623474 9.945260 38 1 0 1.245900 5.363221 11.998259 39 1 0 0.619925 6.198161 14.215906 40 1 0 0.589936 10.229947 12.703559 41 1 0 1.217476 9.382327 10.460885 42 1 0 4.665151 8.592432 4.974508 43 1 0 4.988745 6.926673 5.521333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067695 0.000000 3 F 5.654495 5.436122 0.000000 4 O 2.784175 4.951286 4.235897 0.000000 5 H 2.799063 4.444215 4.571477 0.966566 0.000000 6 N 6.805053 5.666635 5.615327 4.193821 4.767824 7 N 6.486795 5.406649 3.617043 4.005010 4.649595 8 N 5.281691 5.476855 3.707686 2.858410 3.633541 9 N 2.601864 7.627148 4.739130 4.200220 4.263371 10 N 9.339513 14.596753 11.585863 11.708760 11.637000 11 C 7.236872 5.497944 4.859246 4.595254 5.171340 12 C 5.535331 5.627344 4.977156 3.035172 3.739513 13 C 4.247534 5.829078 2.984345 2.349639 3.199639 14 C 3.322732 4.908972 2.850359 1.406389 1.952068 15 C 4.528285 3.617644 2.362149 2.463960 2.524610 16 C 5.032791 2.346071 3.631944 2.790880 2.481329 17 C 6.317349 1.347207 4.089832 4.177277 3.813278 18 C 7.054305 2.372441 3.624164 5.064184 4.821155 19 C 6.723587 3.630022 2.369395 4.899193 4.854256 20 C 5.547455 4.066412 1.374072 3.767719 3.883369 21 C 2.805703 5.805459 2.865715 2.392944 2.697083 22 C 1.769386 6.648666 4.175645 2.860442 2.989056 23 C 1.680525 8.383368 6.590844 4.417629 4.366412 24 C 2.560238 8.523717 6.057653 4.889911 4.877985 25 C 3.989073 9.749319 7.066513 6.349416 6.313656 26 C 4.672164 10.824378 8.417609 7.288937 7.222191 27 C 6.050846 12.000474 9.435855 8.630255 8.555493 28 C 6.757247 12.207211 9.295466 9.125051 9.065425 29 C 6.313085 11.271986 8.096070 8.401803 8.368164 30 C 5.006475 10.015436 6.891214 7.019240 7.001260 31 C 8.180917 13.516100 10.541781 10.549808 10.482717 32 H 8.283183 5.789143 5.434847 5.612735 6.126975 33 H 4.969430 6.015042 5.570421 2.731505 3.432735 34 H 4.741866 2.554997 4.532545 2.449928 1.974874 35 H 8.047012 2.584688 4.539428 6.106335 5.800112 36 H 3.755813 6.092324 2.195184 3.374549 3.659511 37 H 2.414208 9.152588 7.658871 5.189200 5.092720 38 H 4.380849 10.860773 8.798364 7.128338 7.049472 39 H 6.735101 12.856465 10.460183 9.410345 9.320536 40 H 7.149756 11.629347 8.234022 9.037324 9.014642 41 H 4.964249 9.346161 5.955095 6.595852 6.607161 42 H 4.911435 6.229086 2.320176 3.301563 4.064563 43 H 3.889388 6.722881 3.877236 2.526147 3.471833 6 7 8 9 10 6 N 0.000000 7 N 2.261345 0.000000 8 N 2.187841 1.350484 0.000000 9 N 7.999533 6.927872 6.022586 0.000000 10 N 15.547200 14.355357 13.518652 7.599822 0.000000 11 C 1.358393 1.319930 2.079911 8.003962 15.514413 12 C 1.320093 2.205831 1.345782 6.783595 14.297749 13 C 3.592269 2.430255 1.440353 4.664480 12.099289 14 C 4.338162 3.386665 2.477505 3.778098 11.370169 15 C 4.485856 3.303675 2.947644 4.643550 12.060921 16 C 4.469468 3.852081 3.563231 5.570056 12.904276 17 C 5.182342 4.473813 4.551757 6.604036 13.686163 18 C 5.880532 4.690620 5.038019 6.846589 13.667991 19 C 5.872209 4.233441 4.612830 6.146800 12.911197 20 C 5.194718 3.496502 3.583353 5.045419 12.123690 21 C 5.764411 4.599244 3.765208 2.377535 9.927064 22 C 6.729845 5.831836 4.839919 1.342169 8.896939 23 C 8.434708 7.950415 6.789923 2.303946 7.768382 24 C 8.852261 8.007469 6.985675 1.335622 6.853580 25 C 10.275401 9.318213 8.350652 2.435844 5.383348 26 C 11.258953 10.474095 9.425633 3.713011 4.829004 27 C 12.580089 11.699202 10.695448 4.855086 3.506395 28 C 12.997566 11.892145 11.004569 5.056744 2.591682 29 C 12.162952 10.893827 10.105744 4.215456 3.507841 30 C 10.794183 9.571615 8.755108 2.831326 4.828748 31 C 14.402207 13.244948 12.387523 6.454828 1.162058 32 H 2.151209 2.099116 3.122308 8.954346 16.433239 33 H 2.151053 3.232181 2.132619 6.569898 13.983459 34 H 4.288977 4.216565 3.693782 5.777156 13.128751 35 H 6.710905 5.588231 6.047073 7.773123 14.341453 36 H 6.272128 4.753963 4.176096 2.555111 9.728218 37 H 9.148896 8.846090 7.633664 3.340398 7.703959 38 H 11.096154 10.525383 9.391698 4.071343 5.627914 39 H 13.370798 12.598729 11.546915 5.817775 3.488983 40 H 12.669429 11.247440 10.564850 4.855052 3.490587 41 H 10.210776 8.835012 8.124617 2.471395 5.647484 42 H 4.204904 2.496987 2.051555 4.768671 11.974215 43 H 3.976691 3.229484 2.076753 4.552334 11.809578 11 12 13 14 15 11 C 0.000000 12 C 2.087678 0.000000 13 C 3.465099 2.516064 0.000000 14 C 4.317366 3.257977 1.548510 0.000000 15 C 4.178093 3.770853 2.559856 1.561363 0.000000 16 C 4.342259 3.972538 3.594798 2.563280 1.398112 17 C 4.843248 4.976979 4.734885 3.831617 2.395555 18 C 5.236448 5.729313 5.112220 4.359233 2.797902 19 C 5.077166 5.577978 4.447052 3.867374 2.435894 20 C 4.531818 4.652858 3.164646 2.587494 1.395614 21 C 5.668870 4.637348 2.491715 1.477945 2.425476 22 C 6.823352 5.507414 3.561063 2.565457 3.611859 23 C 8.798877 7.148949 5.609723 4.719344 5.833338 24 C 9.008892 7.586205 5.664590 4.785391 5.754886 25 C 10.374340 9.011672 6.985640 6.156657 7.032913 26 C 11.472110 9.968048 8.095084 7.285397 8.239467 27 C 12.740837 11.292773 9.333182 8.547009 9.437414 28 C 13.014984 11.741633 9.600338 8.834644 9.592100 29 C 12.065061 10.948940 8.691645 7.936514 8.584346 30 C 10.721345 9.579712 7.350929 6.563081 7.252611 31 C 14.389776 13.149980 10.973590 10.229868 10.946979 32 H 1.081778 3.132040 4.452812 5.275141 4.931297 33 H 3.148182 1.080309 2.845262 3.366774 4.165772 34 H 4.491408 3.748757 3.836191 2.795067 2.181650 35 H 6.023766 6.686419 6.187616 5.444758 3.883685 36 H 5.949292 5.247019 2.895516 2.195257 2.667657 37 H 9.621921 7.863425 6.520202 5.664921 6.795833 38 H 11.436182 9.794323 8.130971 7.327739 8.375657 39 H 13.602471 12.071059 10.208766 9.431948 10.368107 40 H 12.463765 11.497108 9.151340 8.434543 8.958842 41 H 10.026378 9.047846 6.726012 5.957190 6.519135 42 H 3.744368 3.331846 1.087825 2.177526 2.830061 43 H 4.103961 2.764942 1.092632 2.153677 3.492035 16 17 18 19 20 16 C 0.000000 17 C 1.386481 0.000000 18 C 2.433004 1.395674 0.000000 19 C 2.810536 2.400754 1.386021 0.000000 20 C 2.394704 2.719282 2.365892 1.369759 0.000000 21 C 3.543469 4.672142 4.971596 4.270522 2.993965 22 C 4.486242 5.652562 6.072601 5.483697 4.286806 23 C 6.422019 7.611281 8.210704 7.784207 6.650920 24 C 6.535190 7.615061 7.982697 7.387129 6.297730 25 C 7.842232 8.832692 9.081697 8.425139 7.415589 26 C 8.961043 9.989726 10.333221 9.745636 8.724850 27 C 10.187900 11.153365 11.406802 10.775055 9.812221 28 C 10.427136 11.289728 11.373007 10.647903 9.770104 29 C 9.490033 10.286616 10.254551 9.458699 8.625991 30 C 8.163736 9.017400 9.052457 8.275274 7.373335 31 C 11.787498 12.602105 12.624810 11.879872 11.055310 32 H 4.997662 5.238927 5.485012 5.395897 5.089384 33 H 4.301267 5.449977 6.349609 6.249299 5.238342 34 H 1.083665 2.130282 3.399282 3.892722 3.398148 35 H 3.395629 2.136090 1.090385 2.177543 3.374567 36 H 3.943142 4.850455 4.838414 3.897478 2.687043 37 H 7.279571 8.475209 9.153826 8.798530 7.679660 38 H 9.003446 10.102097 10.583345 10.083905 9.017500 39 H 11.068278 12.059004 12.373317 11.783806 10.808184 40 H 9.908354 10.606033 10.433877 9.573858 8.835308 41 H 7.500347 8.283711 8.204130 7.353744 6.494279 42 H 4.064550 5.016197 5.095591 4.180289 2.926750 43 H 4.458182 5.691800 6.154172 5.497442 4.180003 21 22 23 24 25 21 C 0.000000 22 C 1.380407 0.000000 23 C 3.784724 2.420140 0.000000 24 C 3.523790 2.221569 1.406495 0.000000 25 C 4.804012 3.604314 2.555651 1.470492 0.000000 26 C 6.018383 4.725788 3.018785 2.506323 1.400885 27 C 7.218098 5.983975 4.403278 3.774936 2.420022 28 C 7.414535 6.329718 5.215944 4.261937 2.791667 29 C 6.474149 5.550053 4.970955 3.755033 2.420564 30 C 5.108030 4.166442 3.796647 2.476995 1.401702 31 C 8.794885 7.743870 6.620104 5.691536 4.221290 32 H 6.597522 7.804227 9.837976 10.002972 11.349291 33 H 4.646585 5.268123 6.595443 7.206510 8.651050 34 H 3.875366 4.592871 6.230303 6.574327 7.944135 35 H 6.008425 7.067830 9.153788 8.893638 9.931655 36 H 1.085363 2.089670 4.455233 3.865928 4.926686 37 H 4.831550 3.483523 1.081852 2.240591 2.942275 38 H 6.199241 4.839419 2.712876 2.746134 2.167410 39 H 8.151917 6.871806 5.056629 4.651310 3.403704 40 H 6.957905 6.193679 5.916835 4.623361 3.404915 41 H 4.481414 3.780574 4.071820 2.667679 2.149583 42 H 2.692947 3.885524 6.082803 5.894968 7.091416 43 H 2.769076 3.480927 5.196467 5.375604 6.690551 26 27 28 29 30 26 C 0.000000 27 C 1.385624 0.000000 28 C 2.409245 1.400766 0.000000 29 C 2.792340 2.429595 1.401654 0.000000 30 C 2.418211 2.791084 2.408375 1.384490 0.000000 31 C 3.715383 2.449476 1.429624 2.451095 3.715111 32 H 12.479055 13.731645 13.957338 12.963394 11.633519 33 H 9.492828 10.845270 11.410169 10.728147 9.360494 34 H 8.946983 10.228478 10.608110 9.785134 8.439936 35 H 11.179984 12.207952 12.120555 10.984642 9.837031 36 H 6.251154 7.324833 7.315827 6.227068 4.927320 37 H 2.884059 4.216602 5.264447 5.305452 4.317575 38 H 1.084475 2.129083 3.384532 3.876687 3.409088 39 H 2.147256 1.084305 2.158350 3.411579 3.875375 40 H 3.876816 3.411395 2.158960 1.084491 2.147300 41 H 3.397228 3.875151 3.394894 2.145427 1.084130 42 H 8.286887 9.439350 9.556130 8.545352 7.258376 43 H 7.688863 8.941167 9.307613 8.508104 7.184176 31 32 33 34 35 31 C 0.000000 32 H 15.318458 0.000000 33 H 12.828776 4.164368 0.000000 34 H 11.994789 5.219163 3.851873 0.000000 35 H 13.329133 6.123359 7.329938 4.260604 0.000000 36 H 8.633811 6.783481 5.426115 4.511678 5.823201 37 H 6.595701 10.676543 7.203731 6.978014 10.081248 38 H 4.576628 12.473016 9.215312 8.860027 11.458987 39 H 2.672312 14.612581 11.557337 11.040213 13.176196 40 H 2.674094 13.311994 11.363113 10.303805 11.105292 41 H 4.593572 10.892421 8.940794 7.891600 8.974368 42 H 10.880246 4.586904 3.829161 4.539555 6.134167 43 H 10.682559 5.131738 2.757720 4.518310 7.237130 36 37 38 39 40 36 H 0.000000 37 H 5.533993 0.000000 38 H 6.604130 2.212247 0.000000 39 H 8.324786 4.657979 2.450903 0.000000 40 H 6.553409 6.330854 4.961125 4.306204 0.000000 41 H 4.121526 4.802710 4.303201 4.959452 2.478277 42 H 2.669359 7.056889 8.452939 10.368212 8.889717 43 H 3.314527 6.024699 7.642241 9.757710 9.046851 41 42 43 41 H 0.000000 42 H 6.527689 0.000000 43 H 6.682206 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170039 0.0584897 0.0553405 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5327834922 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= 0.001625 -0.001074 0.000642 Rot= 1.000000 0.000020 -0.000017 -0.000067 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 3.77D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1708 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3343 2672. Error on total polarization charges = 0.01018 SCF Done: E(RPBE1PBE) = -1753.10334272 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000046807 0.000010084 0.000019538 2 9 0.000002853 -0.000006630 -0.000025472 3 9 -0.000018674 -0.000001084 -0.000014987 4 8 0.000021764 0.000027994 -0.000022609 5 1 -0.000017189 0.000004576 -0.000027689 6 7 0.000026414 0.000049523 -0.000015648 7 7 0.000015322 -0.000049316 -0.000024695 8 7 0.000005927 -0.000025184 0.000022871 9 7 -0.000011717 0.000017077 0.000012117 10 7 -0.000026154 -0.000009286 -0.000015256 11 6 -0.000017768 0.000037227 -0.000079735 12 6 -0.000040650 0.000002132 0.000075850 13 6 -0.000023036 -0.000019780 0.000018434 14 6 -0.000043808 -0.000013523 0.000017372 15 6 0.000036600 -0.000031320 0.000012314 16 6 0.000012898 0.000000533 0.000008621 17 6 -0.000024463 0.000043972 0.000025105 18 6 0.000001542 -0.000048850 -0.000006079 19 6 -0.000017559 0.000033020 -0.000005373 20 6 0.000045554 0.000003066 0.000014826 21 6 0.000016083 0.000012563 -0.000016320 22 6 0.000028311 -0.000043174 0.000022515 23 6 0.000061621 -0.000010009 -0.000018038 24 6 -0.000044681 0.000022783 0.000017192 25 6 0.000005354 0.000016352 -0.000013657 26 6 0.000004341 0.000004538 -0.000021605 27 6 -0.000004744 0.000023086 0.000003285 28 6 -0.000019619 -0.000020260 -0.000024532 29 6 -0.000006066 -0.000001690 0.000019090 30 6 0.000020912 -0.000028383 -0.000013342 31 6 0.000057817 0.000023844 0.000041154 32 1 0.000004714 0.000001642 -0.000013514 33 1 -0.000004603 -0.000005331 0.000008301 34 1 -0.000011169 -0.000012316 0.000006500 35 1 -0.000009017 0.000003827 -0.000002257 36 1 -0.000002061 0.000001292 0.000014488 37 1 0.000002896 -0.000010068 -0.000001230 38 1 -0.000001769 -0.000006537 -0.000001887 39 1 0.000000799 -0.000001388 0.000002272 40 1 0.000001533 0.000000297 0.000002288 41 1 0.000001786 0.000004395 -0.000002489 42 1 0.000001022 0.000005071 -0.000000652 43 1 0.000015491 -0.000004767 0.000002933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079735 RMS 0.000023319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075184 RMS 0.000017066 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -6.38D-07 DEPred=-7.24D-07 R= 8.81D-01 Trust test= 8.81D-01 RLast= 6.58D-03 DXMaxT set to 1.43D-01 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00240 0.00563 0.00888 0.01167 0.01196 Eigenvalues --- 0.01281 0.01460 0.01570 0.01676 0.01726 Eigenvalues --- 0.01796 0.01828 0.01887 0.02023 0.02037 Eigenvalues --- 0.02077 0.02078 0.02135 0.02138 0.02146 Eigenvalues --- 0.02165 0.02181 0.02182 0.02198 0.02212 Eigenvalues --- 0.02215 0.02241 0.02296 0.02303 0.02352 Eigenvalues --- 0.02441 0.02464 0.02517 0.02537 0.03560 Eigenvalues --- 0.04522 0.05455 0.05786 0.06850 0.07491 Eigenvalues --- 0.08011 0.08500 0.09347 0.11665 0.12863 Eigenvalues --- 0.15826 0.15898 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16009 0.16032 0.16063 Eigenvalues --- 0.16226 0.17699 0.20440 0.22033 0.22169 Eigenvalues --- 0.22924 0.23064 0.23313 0.23573 0.23729 Eigenvalues --- 0.23872 0.24004 0.24544 0.24849 0.24949 Eigenvalues --- 0.25004 0.25112 0.25227 0.25817 0.25868 Eigenvalues --- 0.27248 0.28025 0.30024 0.32365 0.33938 Eigenvalues --- 0.34344 0.34668 0.34955 0.35107 0.35307 Eigenvalues --- 0.35361 0.35378 0.35441 0.35527 0.35669 Eigenvalues --- 0.35791 0.35830 0.35933 0.36583 0.38339 Eigenvalues --- 0.39897 0.41099 0.41685 0.42183 0.42462 Eigenvalues --- 0.43349 0.43864 0.44377 0.45486 0.45685 Eigenvalues --- 0.46592 0.46694 0.46787 0.46932 0.47998 Eigenvalues --- 0.48843 0.49781 0.51571 0.52161 0.52664 Eigenvalues --- 0.53749 0.54020 0.54438 0.55946 0.57174 Eigenvalues --- 0.59910 0.65317 1.26771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-5.46969836D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37189 -0.01109 -0.27404 -0.09714 0.00354 RFO-DIIS coefs: 0.00648 0.00036 Iteration 1 RMS(Cart)= 0.00152305 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34365 -0.00001 0.00002 -0.00007 -0.00005 3.34361 R2 3.17573 -0.00002 -0.00009 -0.00006 -0.00015 3.17558 R3 2.54585 0.00002 -0.00003 0.00005 0.00003 2.54588 R4 2.59662 -0.00002 -0.00011 0.00008 -0.00002 2.59660 R5 1.82655 0.00002 -0.00014 0.00009 -0.00004 1.82650 R6 2.65769 -0.00003 0.00031 -0.00022 0.00009 2.65778 R7 2.56699 -0.00000 0.00008 -0.00005 0.00003 2.56702 R8 2.49461 0.00008 -0.00006 0.00016 0.00010 2.49471 R9 2.55205 0.00005 -0.00005 0.00011 0.00007 2.55211 R10 2.49431 0.00000 -0.00003 0.00002 -0.00001 2.49429 R11 2.54316 -0.00004 0.00001 -0.00009 -0.00008 2.54308 R12 2.72187 0.00002 0.00002 0.00003 0.00005 2.72193 R13 2.53633 0.00001 -0.00005 0.00006 0.00001 2.53635 R14 2.52396 -0.00002 0.00013 -0.00012 0.00001 2.52396 R15 2.19597 -0.00001 0.00003 -0.00002 0.00001 2.19598 R16 2.04427 0.00001 -0.00004 0.00006 0.00002 2.04429 R17 2.04149 0.00001 -0.00004 0.00005 0.00001 2.04149 R18 2.92626 -0.00000 -0.00000 0.00002 0.00002 2.92628 R19 2.05569 0.00001 -0.00003 0.00003 -0.00000 2.05569 R20 2.06478 0.00001 -0.00006 0.00007 0.00001 2.06479 R21 2.95055 -0.00003 -0.00004 -0.00023 -0.00026 2.95029 R22 2.79291 0.00002 -0.00005 0.00007 0.00001 2.79293 R23 2.64205 0.00000 -0.00010 0.00006 -0.00005 2.64200 R24 2.63733 0.00002 0.00014 -0.00003 0.00011 2.63744 R25 2.62007 0.00001 0.00001 0.00002 0.00002 2.62009 R26 2.04783 0.00001 -0.00001 0.00004 0.00003 2.04786 R27 2.63744 -0.00003 0.00012 -0.00017 -0.00004 2.63740 R28 2.61920 0.00002 -0.00004 0.00010 0.00006 2.61926 R29 2.06053 0.00001 -0.00002 0.00004 0.00001 2.06054 R30 2.58847 0.00003 -0.00014 0.00015 0.00001 2.58848 R31 2.60859 0.00002 -0.00002 0.00000 -0.00002 2.60857 R32 2.05104 0.00000 -0.00001 0.00002 0.00001 2.05105 R33 2.65789 0.00002 -0.00007 0.00012 0.00006 2.65795 R34 2.04440 0.00001 -0.00001 0.00003 0.00002 2.04442 R35 2.77883 -0.00003 0.00007 -0.00012 -0.00005 2.77878 R36 2.64729 -0.00001 0.00004 -0.00006 -0.00002 2.64727 R37 2.64883 -0.00002 0.00003 -0.00007 -0.00004 2.64879 R38 2.61845 0.00001 0.00002 0.00003 0.00005 2.61850 R39 2.04936 0.00001 -0.00006 0.00005 -0.00001 2.04935 R40 2.64706 -0.00001 0.00002 -0.00005 -0.00003 2.64703 R41 2.04904 0.00000 -0.00003 0.00002 -0.00001 2.04903 R42 2.64874 -0.00001 0.00004 -0.00004 -0.00000 2.64874 R43 2.70160 0.00002 -0.00008 0.00010 0.00001 2.70161 R44 2.61631 0.00002 -0.00003 0.00006 0.00003 2.61634 R45 2.04939 0.00000 -0.00003 0.00002 -0.00002 2.04937 R46 2.04871 0.00000 -0.00002 0.00003 0.00001 2.04871 A1 1.55435 0.00000 0.00001 -0.00001 -0.00000 1.55435 A2 1.90757 -0.00001 0.00009 -0.00016 -0.00007 1.90750 A3 1.78733 0.00004 -0.00024 0.00034 0.00011 1.78744 A4 1.78563 0.00006 -0.00023 0.00039 0.00016 1.78579 A5 1.91622 -0.00002 0.00010 -0.00017 -0.00007 1.91615 A6 2.11306 0.00003 -0.00009 0.00018 0.00009 2.11315 A7 2.25316 -0.00001 -0.00002 -0.00002 -0.00004 2.25313 A8 1.95688 -0.00000 0.00005 -0.00005 0.00001 1.95688 A9 2.01044 -0.00006 0.00028 -0.00046 -0.00018 2.01026 A10 2.15145 0.00003 -0.00015 0.00020 0.00006 2.15150 A11 2.12128 0.00004 -0.00013 0.00026 0.00012 2.12140 A12 1.92515 -0.00002 0.00008 -0.00011 -0.00002 1.92513 A13 2.21693 0.00001 0.00005 0.00006 0.00010 2.21703 A14 2.14111 0.00000 -0.00013 0.00005 -0.00008 2.14103 A15 1.95344 -0.00001 0.00003 -0.00005 -0.00003 1.95341 A16 1.87910 0.00000 -0.00001 -0.00007 -0.00007 1.87903 A17 1.90904 0.00000 0.00004 -0.00000 0.00004 1.90908 A18 1.92242 0.00000 0.00012 -0.00005 0.00007 1.92249 A19 1.88524 0.00001 -0.00003 0.00010 0.00007 1.88531 A20 1.91460 -0.00000 -0.00016 0.00008 -0.00008 1.91452 A21 1.83680 -0.00000 -0.00007 -0.00003 -0.00009 1.83670 A22 1.95726 -0.00004 0.00024 -0.00040 -0.00016 1.95710 A23 1.95649 0.00003 -0.00050 0.00037 -0.00013 1.95636 A24 1.93382 0.00001 0.00009 0.00002 0.00011 1.93393 A25 1.93407 -0.00002 -0.00002 0.00002 -0.00000 1.93406 A26 1.84749 0.00001 0.00025 0.00002 0.00027 1.84775 A27 2.09304 -0.00004 0.00016 -0.00018 -0.00001 2.09303 A28 2.12932 0.00005 -0.00007 0.00021 0.00014 2.12946 A29 2.05951 -0.00001 -0.00010 -0.00001 -0.00011 2.05940 A30 2.07166 0.00001 0.00017 -0.00007 0.00010 2.07176 A31 2.13898 -0.00000 -0.00007 0.00007 -0.00000 2.13898 A32 2.07109 -0.00000 -0.00008 0.00000 -0.00008 2.07101 A33 2.06341 0.00000 -0.00008 0.00006 -0.00002 2.06339 A34 2.08990 -0.00000 0.00019 -0.00010 0.00009 2.08999 A35 2.12882 0.00000 -0.00013 0.00008 -0.00006 2.12876 A36 2.08256 0.00001 -0.00006 0.00012 0.00006 2.08262 A37 2.05842 -0.00001 -0.00004 -0.00005 -0.00009 2.05833 A38 2.14103 -0.00000 0.00010 -0.00007 0.00003 2.14107 A39 2.06473 -0.00000 0.00014 -0.00022 -0.00008 2.06465 A40 2.04283 0.00002 0.00003 -0.00002 0.00001 2.04284 A41 2.08448 -0.00001 0.00001 -0.00007 -0.00006 2.08442 A42 2.15529 -0.00001 -0.00005 0.00012 0.00007 2.15535 A43 2.22770 0.00005 -0.00005 0.00010 0.00004 2.22774 A44 2.04215 -0.00001 0.00001 0.00002 0.00003 2.04218 A45 2.01333 -0.00004 0.00004 -0.00012 -0.00007 2.01325 A46 1.96805 0.00001 -0.00004 0.00005 0.00001 1.96805 A47 2.19014 0.00004 -0.00002 0.00008 0.00006 2.19020 A48 2.12362 -0.00005 0.00007 -0.00012 -0.00005 2.12357 A49 1.95056 0.00000 0.00008 -0.00001 0.00006 1.95063 A50 2.09941 -0.00001 -0.00009 -0.00000 -0.00009 2.09932 A51 2.23319 0.00001 0.00001 0.00002 0.00002 2.23322 A52 1.99490 -0.00000 -0.00010 0.00002 -0.00008 1.99482 A53 2.10120 -0.00002 0.00005 -0.00007 -0.00002 2.10118 A54 2.18704 0.00002 0.00004 0.00006 0.00010 2.18714 A55 2.12176 -0.00000 -0.00002 0.00002 0.00000 2.12176 A56 2.07967 0.00000 0.00001 -0.00002 -0.00001 2.07966 A57 2.08176 0.00000 0.00001 -0.00000 0.00001 2.08177 A58 2.10423 -0.00000 -0.00000 -0.00001 -0.00001 2.10422 A59 2.10962 0.00000 0.00006 -0.00002 0.00003 2.10965 A60 2.06932 0.00000 -0.00005 0.00003 -0.00002 2.06930 A61 2.08888 0.00000 -0.00005 0.00005 -0.00000 2.08888 A62 2.09924 -0.00000 -0.00003 0.00001 -0.00001 2.09923 A63 2.09506 -0.00000 0.00007 -0.00006 0.00001 2.09508 A64 2.09815 -0.00000 0.00008 -0.00007 0.00001 2.09816 A65 2.09191 0.00001 -0.00004 0.00004 -0.00000 2.09191 A66 2.09312 -0.00000 -0.00003 0.00003 -0.00001 2.09311 A67 2.08794 0.00000 -0.00006 0.00004 -0.00002 2.08792 A68 2.09450 -0.00000 0.00008 -0.00006 0.00002 2.09451 A69 2.10075 0.00000 -0.00002 0.00002 0.00000 2.10075 A70 2.10541 -0.00000 0.00003 -0.00001 0.00001 2.10542 A71 2.07963 0.00000 0.00004 -0.00002 0.00002 2.07965 A72 2.09815 -0.00000 -0.00006 0.00003 -0.00003 2.09811 A73 3.14199 -0.00001 -0.00030 0.00019 -0.00011 3.14188 A74 3.14218 -0.00006 0.00020 -0.00229 -0.00209 3.14010 D1 -0.00603 -0.00002 -0.00006 -0.00018 -0.00025 -0.00628 D2 3.07972 -0.00001 -0.00004 0.00012 0.00009 3.07981 D3 0.00089 0.00002 -0.00005 0.00037 0.00032 0.00121 D4 3.13539 0.00001 0.00009 0.00004 0.00013 3.13552 D5 -2.86754 0.00002 0.00150 0.00046 0.00196 -2.86558 D6 -0.76362 0.00001 0.00171 0.00024 0.00195 -0.76167 D7 1.31186 0.00002 0.00185 0.00025 0.00209 1.31396 D8 0.00193 0.00001 0.00023 -0.00013 0.00010 0.00203 D9 3.13612 -0.00000 0.00007 -0.00008 -0.00001 3.13611 D10 -0.00482 -0.00001 -0.00010 -0.00006 -0.00016 -0.00498 D11 3.13817 -0.00000 0.00011 -0.00007 0.00004 3.13820 D12 -0.00464 0.00000 0.00018 -0.00028 -0.00010 -0.00474 D13 -3.10829 0.00000 0.00023 -0.00012 0.00011 -3.10818 D14 0.00167 -0.00001 -0.00026 0.00026 -0.00000 0.00167 D15 -3.13266 0.00001 -0.00010 0.00021 0.00010 -3.13256 D16 0.00628 0.00001 -0.00005 0.00022 0.00017 0.00645 D17 -3.13664 -0.00000 -0.00024 0.00023 -0.00001 -3.13665 D18 3.10600 0.00000 -0.00011 0.00005 -0.00006 3.10594 D19 -0.03692 -0.00000 -0.00031 0.00006 -0.00024 -0.03717 D20 1.78118 -0.00001 0.00017 -0.00015 0.00002 1.78120 D21 -0.33391 -0.00000 0.00001 -0.00001 -0.00000 -0.33392 D22 -2.41338 0.00000 0.00018 -0.00006 0.00012 -2.41326 D23 -1.31441 -0.00000 0.00024 0.00004 0.00028 -1.31413 D24 2.85368 0.00000 0.00007 0.00018 0.00026 2.85394 D25 0.77422 0.00001 0.00025 0.00013 0.00038 0.77460 D26 0.00969 0.00001 0.00016 -0.00006 0.00010 0.00979 D27 -3.07848 -0.00000 0.00014 -0.00036 -0.00022 -3.07870 D28 -0.00915 0.00001 -0.00020 0.00036 0.00015 -0.00900 D29 -3.14040 -0.00000 -0.00018 0.00014 -0.00004 -3.14044 D30 1.14794 -0.00002 0.00034 0.00019 0.00053 1.14847 D31 -0.97133 0.00002 0.00005 0.00067 0.00072 -0.97061 D32 -3.01677 0.00001 -0.00031 0.00062 0.00032 -3.01645 D33 -3.04538 -0.00002 0.00043 0.00003 0.00047 -3.04491 D34 1.11854 0.00001 0.00014 0.00052 0.00065 1.11919 D35 -0.92690 0.00001 -0.00022 0.00047 0.00025 -0.92665 D36 -0.95460 -0.00002 0.00029 0.00016 0.00045 -0.95415 D37 -3.07386 0.00002 -0.00001 0.00064 0.00064 -3.07323 D38 1.16388 0.00001 -0.00036 0.00059 0.00024 1.16412 D39 -0.04352 0.00002 -0.00040 0.00076 0.00037 -0.04315 D40 -3.12888 0.00002 -0.00039 0.00032 -0.00007 -3.12895 D41 2.00321 0.00000 -0.00027 0.00049 0.00022 2.00343 D42 -1.08215 0.00000 -0.00026 0.00005 -0.00022 -1.08237 D43 -2.18211 -0.00001 -0.00009 0.00054 0.00044 -2.18166 D44 1.01571 -0.00001 -0.00009 0.00009 0.00001 1.01572 D45 0.10449 0.00001 -0.00017 -0.00015 -0.00032 0.10417 D46 -3.03198 0.00001 -0.00031 -0.00006 -0.00037 -3.03235 D47 -1.94191 -0.00000 0.00025 -0.00036 -0.00012 -1.94203 D48 1.20481 -0.00000 0.00011 -0.00028 -0.00017 1.20464 D49 2.24357 -0.00001 -0.00000 -0.00041 -0.00041 2.24316 D50 -0.89290 -0.00001 -0.00014 -0.00032 -0.00046 -0.89336 D51 -3.10950 -0.00001 -0.00027 -0.00018 -0.00045 -3.10995 D52 -0.02648 -0.00000 0.00005 -0.00024 -0.00019 -0.02667 D53 -0.02191 -0.00000 -0.00027 0.00026 -0.00002 -0.02193 D54 3.06111 0.00000 0.00005 0.00019 0.00024 3.06135 D55 0.05182 -0.00000 0.00092 -0.00063 0.00029 0.05211 D56 -3.12705 0.00001 0.00049 0.00028 0.00076 -3.12629 D57 -3.03458 -0.00000 0.00092 -0.00106 -0.00014 -3.03472 D58 0.06973 0.00000 0.00048 -0.00015 0.00033 0.07006 D59 3.13827 -0.00001 0.00028 -0.00068 -0.00040 3.13787 D60 -0.05295 -0.00000 -0.00015 -0.00004 -0.00019 -0.05314 D61 0.05294 -0.00002 -0.00003 -0.00061 -0.00064 0.05230 D62 -3.13828 -0.00000 -0.00047 0.00003 -0.00044 -3.13872 D63 -3.10846 0.00001 -0.00005 0.00036 0.00031 -3.10814 D64 0.08359 0.00001 -0.00003 0.00042 0.00038 0.08397 D65 0.08350 -0.00000 0.00040 -0.00030 0.00011 0.08361 D66 -3.00764 -0.00000 0.00042 -0.00024 0.00018 -3.00747 D67 -0.03632 0.00000 -0.00021 0.00040 0.00019 -0.03614 D68 3.05232 0.00000 -0.00023 0.00034 0.00011 3.05243 D69 3.06343 0.00000 -0.00068 0.00075 0.00007 3.06350 D70 -0.04004 -0.00001 -0.00024 -0.00018 -0.00042 -0.04046 D71 0.08036 -0.00001 -0.00043 -0.00011 -0.00054 0.07982 D72 -3.12175 0.00001 -0.00040 0.00023 -0.00018 -3.12192 D73 -3.06629 -0.00001 -0.00029 -0.00019 -0.00049 -3.06678 D74 0.01479 0.00001 -0.00027 0.00014 -0.00013 0.01467 D75 0.00448 -0.00002 0.00015 -0.00050 -0.00035 0.00413 D76 3.13513 -0.00001 0.00014 -0.00027 -0.00014 3.13499 D77 -3.12935 -0.00000 0.00000 -0.00014 -0.00014 -3.12949 D78 0.00130 0.00000 -0.00002 0.00009 0.00007 0.00137 D79 -3.06766 -0.00001 -0.00105 -0.00055 -0.00160 -3.06927 D80 0.07390 -0.00001 -0.00106 -0.00052 -0.00158 0.07232 D81 0.08548 -0.00002 -0.00103 -0.00079 -0.00182 0.08366 D82 -3.05614 -0.00002 -0.00104 -0.00076 -0.00180 -3.05794 D83 -3.13874 0.00000 -0.00002 0.00002 -0.00000 -3.13874 D84 0.00903 -0.00000 -0.00011 -0.00004 -0.00014 0.00889 D85 0.00289 0.00000 -0.00002 -0.00001 -0.00002 0.00287 D86 -3.13253 -0.00000 -0.00010 -0.00007 -0.00016 -3.13269 D87 3.13900 -0.00000 0.00002 -0.00003 -0.00001 3.13899 D88 -0.00119 -0.00000 0.00003 -0.00003 0.00001 -0.00118 D89 -0.00262 -0.00000 0.00001 0.00000 0.00001 -0.00261 D90 3.14037 0.00000 0.00002 0.00001 0.00003 3.14040 D91 -0.00099 -0.00000 0.00001 -0.00002 -0.00001 -0.00101 D92 -3.14071 -0.00000 -0.00002 0.00000 -0.00002 -3.14073 D93 3.13457 0.00000 0.00009 0.00003 0.00013 3.13469 D94 -0.00515 0.00000 0.00005 0.00006 0.00012 -0.00503 D95 -0.00120 0.00000 -0.00001 0.00006 0.00005 -0.00115 D96 3.14098 0.00000 -0.00002 0.00010 0.00008 3.14106 D97 3.13852 0.00000 0.00003 0.00003 0.00006 3.13858 D98 -0.00248 0.00000 0.00001 0.00008 0.00009 -0.00239 D99 0.00146 -0.00000 0.00000 -0.00006 -0.00006 0.00140 D100 -3.14102 -0.00000 0.00002 -0.00002 -0.00000 -3.14102 D101 -3.14072 -0.00000 0.00002 -0.00011 -0.00009 -3.14081 D102 -0.00002 -0.00000 0.00004 -0.00007 -0.00003 -0.00004 D103 0.00046 0.00000 -0.00001 0.00003 0.00003 0.00049 D104 3.14064 0.00000 -0.00002 0.00003 0.00001 3.14065 D105 -3.14024 -0.00000 -0.00003 -0.00001 -0.00003 -3.14027 D106 -0.00006 -0.00000 -0.00004 -0.00001 -0.00005 -0.00011 Item Value Threshold Converged? Maximum Force 0.000075 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.008798 0.000006 NO RMS Displacement 0.001523 0.000004 NO Predicted change in Energy=-2.717100D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189027 5.358954 7.720153 2 9 0 -0.341029 7.428117 1.455301 3 9 0 2.952686 10.150566 4.815515 4 8 0 2.718428 5.927299 5.046669 5 1 0 1.773391 5.736932 4.976882 6 7 0 5.159071 6.080525 1.639291 7 7 0 4.909746 8.143570 2.530813 8 7 0 4.743835 7.193714 3.476409 9 7 0 1.877670 7.729628 8.746114 10 7 0 -0.094675 9.141189 15.948509 11 6 0 5.157068 7.425827 1.451057 12 6 0 4.890881 5.973839 2.927497 13 6 0 4.408769 7.545160 4.832476 14 6 0 2.906986 7.318281 5.134281 15 6 0 2.013336 8.098120 4.119066 16 6 0 1.195126 7.396962 3.228248 17 6 0 0.440674 8.113676 2.312011 18 6 0 0.427807 9.509175 2.296016 19 6 0 1.264930 10.205642 3.153515 20 6 0 2.047559 9.489876 4.020359 21 6 0 2.554467 7.843953 6.469850 22 6 0 2.197758 7.123652 7.592088 23 6 0 1.761335 5.506231 9.338575 24 6 0 1.638998 6.853044 9.725159 25 6 0 1.270258 7.321405 11.069382 26 6 0 1.098141 6.428935 12.135368 27 6 0 0.747184 6.892820 13.393011 28 6 0 0.564301 8.266112 13.599709 29 6 0 0.736524 9.167949 12.540624 30 6 0 1.086942 8.693751 11.287945 31 6 0 0.201544 8.748725 14.895601 32 1 0 5.349472 7.891436 0.493739 33 1 0 4.795728 5.061926 3.498840 34 1 0 1.167454 6.314287 3.190636 35 1 0 -0.283218 10.005893 1.635204 36 1 0 2.569873 8.921965 6.595047 37 1 0 1.608488 4.623419 9.944960 38 1 0 1.241450 5.362880 11.997306 39 1 0 0.615944 6.197980 14.215007 40 1 0 0.594592 10.230529 12.704577 41 1 0 1.221734 9.382775 10.461857 42 1 0 4.665584 8.592579 4.975011 43 1 0 4.989166 6.926701 5.521320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.066185 0.000000 3 F 5.655054 5.436113 0.000000 4 O 2.784025 4.950823 4.236071 0.000000 5 H 2.800206 4.442117 4.571317 0.966543 0.000000 6 N 6.805785 5.665771 5.614425 4.194096 4.766593 7 N 6.487345 5.407332 3.616348 4.005404 4.648858 8 N 5.282305 5.476830 3.707343 2.858636 3.632791 9 N 2.601852 7.626892 4.739853 4.200138 4.264835 10 N 9.339509 14.596176 11.586579 11.708662 11.638523 11 C 7.237596 5.498099 4.858300 4.595756 5.170404 12 C 5.536032 5.626292 4.976571 3.035228 3.738295 13 C 4.247991 5.829201 2.984729 2.349597 3.199337 14 C 3.322824 4.908825 2.850533 1.406436 1.952044 15 C 4.527882 3.617676 2.362193 2.463751 2.523615 16 C 5.031752 2.346078 3.631910 2.790522 2.479478 17 C 6.316108 1.347221 4.089823 4.176932 3.811375 18 C 7.053190 2.372491 3.624124 5.063880 4.819487 19 C 6.722984 3.630108 2.369345 4.899072 4.853099 20 C 5.547342 4.066414 1.374059 3.767669 3.882614 21 C 2.805713 5.805386 2.866333 2.392884 2.697883 22 C 1.769360 6.648180 4.176301 2.860336 2.990382 23 C 1.680447 8.382099 6.591451 4.417441 4.367807 24 C 2.560251 8.523013 6.058385 4.889830 4.879539 25 C 3.989071 9.748753 7.067218 6.349315 6.315240 26 C 4.672153 10.822818 8.418440 7.288801 7.223486 27 C 6.050865 11.999152 9.436662 8.630148 8.556892 28 C 6.757254 12.206904 9.296108 9.124955 9.067072 29 C 6.313094 11.272645 8.096556 8.401734 8.370016 30 C 5.006457 10.016078 6.891710 7.019156 7.003108 31 C 8.180935 13.515918 10.542394 10.549721 10.484397 32 H 8.283896 5.789739 5.433783 5.613323 6.126077 33 H 4.970171 6.013416 5.569981 2.731267 3.431437 34 H 4.740547 2.554902 4.532584 2.449517 1.972605 35 H 8.045659 2.584693 4.539426 6.105973 5.798317 36 H 3.755790 6.092776 2.196073 3.374548 3.660229 37 H 2.414085 9.151024 7.659466 5.188962 5.094007 38 H 4.380863 10.858329 8.799341 7.128211 7.050478 39 H 6.735108 12.854537 10.461059 9.410214 9.321760 40 H 7.149752 11.630782 8.234337 9.037258 9.016610 41 H 4.964245 9.347779 5.955408 6.595808 6.609194 42 H 4.911768 6.229808 2.320944 3.301556 4.064420 43 H 3.890177 6.722716 3.877978 2.525936 3.471768 6 7 8 9 10 6 N 0.000000 7 N 2.261224 0.000000 8 N 2.187834 1.350520 0.000000 9 N 7.999629 6.927828 6.022615 0.000000 10 N 15.547451 14.355279 13.518769 7.599812 0.000000 11 C 1.358409 1.319923 2.080069 8.004036 15.514489 12 C 1.320145 2.205776 1.345742 6.783696 14.298064 13 C 3.592289 2.430376 1.440382 4.664445 12.099359 14 C 4.338074 3.386768 2.477513 3.778099 11.370158 15 C 4.485045 3.303605 2.947301 4.643679 12.060987 16 C 4.468854 3.852562 3.563176 5.569864 12.903912 17 C 5.181653 4.474524 4.551850 6.603796 13.685629 18 C 5.879779 4.691245 5.038133 6.846361 13.667442 19 C 5.871440 4.233743 4.612890 6.146809 12.910982 20 C 5.193714 3.496197 3.583035 5.045800 12.124006 21 C 5.764369 4.599252 3.765213 2.377499 9.927021 22 C 6.730029 5.831948 4.840065 1.342176 8.896936 23 C 8.435248 7.950702 6.790279 2.303917 7.768456 24 C 8.852625 8.007613 6.985910 1.335624 6.853562 25 C 10.275664 9.318207 8.350765 2.435810 5.383357 26 C 11.259671 10.474530 9.426216 3.713019 4.828993 27 C 12.580720 11.699515 10.695922 4.855090 3.506346 28 C 12.997704 11.891945 11.004533 5.056693 2.591692 29 C 12.162655 10.893184 10.105253 4.215364 3.507889 30 C 10.793875 9.570993 8.754603 2.831200 4.828796 31 C 14.402296 13.244673 12.387429 6.454777 1.162062 32 H 2.151264 2.099190 3.122488 8.954400 16.433214 33 H 2.151159 3.232121 2.132538 6.570051 13.983944 34 H 4.288861 4.217391 3.693989 5.776757 13.128124 35 H 6.710220 5.589028 6.047284 7.772764 14.340640 36 H 6.271941 4.753830 4.175986 2.554976 9.728059 37 H 9.149533 8.846431 7.634066 3.340392 7.704129 38 H 11.097354 10.526307 9.392782 4.071428 5.627863 39 H 13.371703 12.599303 11.547660 5.817791 3.488909 40 H 12.668764 11.246396 10.563974 4.854918 3.490680 41 H 10.210052 8.833941 8.123649 2.471219 5.647534 42 H 4.204876 2.497064 2.051525 4.768476 11.974084 43 H 3.976812 3.229584 2.076811 4.552515 11.809981 11 12 13 14 15 11 C 0.000000 12 C 2.087821 0.000000 13 C 3.465283 2.516034 0.000000 14 C 4.317473 3.257799 1.548519 0.000000 15 C 4.177715 3.769970 2.559847 1.561225 0.000000 16 C 4.342375 3.971691 3.594859 2.563127 1.398087 17 C 4.843423 4.976149 4.735159 3.831521 2.395611 18 C 5.236430 5.728560 5.112636 4.359140 2.797944 19 C 5.076857 5.577343 4.447561 3.867382 2.435990 20 C 4.531076 4.652025 3.164927 2.587521 1.395671 21 C 5.668919 4.637286 2.491727 1.477953 2.425614 22 C 6.823569 5.507576 3.561137 2.565483 3.611853 23 C 8.799363 7.149450 5.609907 4.719335 5.833066 24 C 9.009198 7.586564 5.664715 4.785436 5.754877 25 C 10.374506 9.011944 6.985650 6.156648 7.032946 26 C 11.472715 9.968795 8.095582 7.285470 8.239226 27 C 12.741328 11.293438 9.333569 8.547068 9.437263 28 C 13.014966 11.741802 9.600212 8.834593 9.592211 29 C 12.064605 10.948664 8.691051 7.936378 8.584720 30 C 10.720911 9.579404 7.350298 6.562931 7.252986 31 C 14.389685 13.150110 10.973413 10.229807 10.947126 32 H 1.081789 3.132197 4.453029 5.275308 4.931077 33 H 3.148334 1.080311 2.845131 3.366474 4.164716 34 H 4.492068 3.748206 3.836249 2.794947 2.181641 35 H 6.023899 6.685714 6.188093 5.444649 3.883726 36 H 5.949171 5.246851 2.895477 2.195287 2.668133 37 H 9.622489 7.864002 6.520401 5.664892 6.795475 38 H 11.437272 9.795563 8.131977 7.327941 8.375202 39 H 13.603229 12.072001 10.209422 9.432048 10.367799 40 H 12.462915 11.496469 9.150362 8.434319 8.959408 41 H 10.025518 9.047103 6.724876 5.956952 6.519813 42 H 3.744479 3.331797 1.087823 2.177583 2.830469 43 H 4.104188 2.765055 1.092638 2.153742 3.492006 16 17 18 19 20 16 C 0.000000 17 C 1.386494 0.000000 18 C 2.432957 1.395650 0.000000 19 C 2.810541 2.400801 1.386054 0.000000 20 C 2.394654 2.719275 2.365868 1.369762 0.000000 21 C 3.543387 4.672097 4.971573 4.270662 2.994331 22 C 4.485875 5.652142 6.072218 5.483590 4.287053 23 C 6.421180 7.610224 8.209720 7.783691 6.650922 24 C 6.534732 7.614455 7.982116 7.386903 6.297979 25 C 7.841858 8.832182 9.081190 8.424951 7.415874 26 C 8.960093 9.988441 10.331993 9.744999 8.724914 27 C 10.187111 11.152264 11.405727 10.774513 9.812353 28 C 10.426916 11.289404 11.372657 10.647799 9.770445 29 C 9.490367 10.287057 10.254937 9.459061 8.626550 30 C 8.164073 9.017846 9.052855 8.275654 7.373901 31 C 11.787349 12.601873 12.624541 11.879814 11.055676 32 H 4.998063 5.239446 5.485259 5.395688 5.088682 33 H 4.299994 5.448690 6.348507 6.248488 5.237475 34 H 1.083681 2.130256 3.399225 3.892752 3.398144 35 H 3.395557 2.136018 1.090393 2.177597 3.374576 36 H 3.943463 4.850898 4.838898 3.898056 2.687815 37 H 7.278573 8.473936 9.152648 8.797895 7.679588 38 H 9.002001 10.100152 10.581532 10.082933 9.017405 39 H 11.067154 12.057442 12.371813 11.783002 10.808189 40 H 9.909115 10.607081 10.434860 9.574589 8.836024 41 H 7.501285 8.284966 8.205319 7.354647 6.495103 42 H 4.065066 5.017049 5.096658 4.181420 2.927551 43 H 4.458034 5.691867 6.154491 5.497990 4.180406 21 22 23 24 25 21 C 0.000000 22 C 1.380397 0.000000 23 C 3.784651 2.420068 0.000000 24 C 3.523779 2.221583 1.406526 0.000000 25 C 4.803951 3.604294 2.555720 1.470465 0.000000 26 C 6.018410 4.725799 3.018817 2.506293 1.400876 27 C 7.218108 5.983991 4.403360 3.774924 2.420030 28 C 7.414437 6.329684 5.216042 4.261910 2.791666 29 C 6.473962 5.549988 4.971070 3.755009 2.420568 30 C 5.107821 4.166351 3.796727 2.476949 1.401681 31 C 8.794779 7.743838 6.620215 5.691516 4.221296 32 H 6.597591 7.804445 9.838447 10.003248 11.349411 33 H 4.646485 5.268287 6.596018 7.206947 8.651433 34 H 3.875167 4.592317 6.229189 6.573628 7.943518 35 H 6.008347 7.067321 9.152545 8.892848 9.930935 36 H 1.085367 2.089616 4.455100 3.865820 4.926507 37 H 4.831470 3.483447 1.081861 2.240640 2.942423 38 H 6.199396 4.839503 2.712874 2.746140 2.167416 39 H 8.151967 6.871830 5.056681 4.651289 3.403699 40 H 6.957635 6.193575 5.916946 4.623324 3.404907 41 H 4.481102 3.780454 4.071919 2.667653 2.149578 42 H 2.692916 3.885487 6.082836 5.894922 7.091225 43 H 2.769263 3.481211 5.196927 5.375993 6.690818 26 27 28 29 30 26 C 0.000000 27 C 1.385650 0.000000 28 C 2.409253 1.400750 0.000000 29 C 2.792347 2.429587 1.401654 0.000000 30 C 2.418190 2.791073 2.408377 1.384507 0.000000 31 C 3.715400 2.449466 1.429631 2.451096 3.715122 32 H 12.479593 13.732061 13.957245 12.962878 11.633046 33 H 9.493707 10.846082 11.410492 10.728020 9.360311 34 H 8.945735 10.227403 10.607648 9.785262 8.440068 35 H 11.178382 12.206513 12.120004 10.984999 9.837402 36 H 6.251109 7.324749 7.315583 6.226682 4.926913 37 H 2.884134 4.216761 5.264668 5.305709 4.317780 38 H 1.084468 2.129085 3.384521 3.876686 3.409072 39 H 2.147266 1.084299 2.158339 3.411571 3.875358 40 H 3.876813 3.411383 2.158962 1.084482 2.147310 41 H 3.397217 3.875143 3.394889 2.145425 1.084133 42 H 8.287262 9.439584 9.555758 8.544417 7.257414 43 H 7.689829 8.941983 9.307729 8.507572 7.183577 31 32 33 34 35 31 C 0.000000 32 H 15.318281 0.000000 33 H 12.829075 4.164539 0.000000 34 H 11.994401 5.220146 3.850684 0.000000 35 H 13.328676 6.123812 7.328822 4.260490 0.000000 36 H 8.633551 6.783370 5.425940 4.511848 5.823664 37 H 6.595944 10.677100 7.204391 6.976706 10.079763 38 H 4.576621 12.474033 9.216691 8.858221 11.456673 39 H 2.672309 14.613257 11.558436 11.038770 13.174222 40 H 2.674101 13.311078 11.362640 10.304377 11.106396 41 H 4.593571 10.891542 8.940178 7.892352 8.975687 42 H 10.879804 4.587058 3.829038 4.539991 6.135341 43 H 10.682613 5.131969 2.757759 4.518032 7.237496 36 37 38 39 40 36 H 0.000000 37 H 5.533867 0.000000 38 H 6.604257 2.212158 0.000000 39 H 8.324766 4.658077 2.450886 0.000000 40 H 6.552895 6.331125 4.961115 4.306194 0.000000 41 H 4.120928 4.802939 4.303202 4.959439 2.478263 42 H 2.669272 7.056944 8.453891 10.368761 8.888309 43 H 3.314656 6.025170 7.643906 9.758908 9.045813 41 42 43 41 H 0.000000 42 H 6.526101 0.000000 43 H 6.680924 1.782781 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170189 0.0584866 0.0553444 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5425351574 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= 0.001939 -0.001220 0.000687 Rot= 1.000000 0.000023 -0.000004 -0.000075 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 3.66D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 937 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2987 855. Error on total polarization charges = 0.01018 SCF Done: E(RPBE1PBE) = -1753.10334289 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 -0.000009295 0.000007868 -0.000012821 2 9 -0.000005116 0.000005136 -0.000006268 3 9 -0.000004522 -0.000022819 -0.000006992 4 8 0.000040424 0.000030233 -0.000012415 5 1 -0.000029279 -0.000004616 -0.000002746 6 7 0.000007112 0.000009390 -0.000004954 7 7 0.000010224 0.000018185 0.000015998 8 7 -0.000004528 0.000005450 -0.000023824 9 7 -0.000017924 0.000010060 0.000023720 10 7 0.000051788 -0.000001677 -0.000008882 11 6 -0.000023269 -0.000028457 0.000012556 12 6 -0.000000970 -0.000000971 0.000011577 13 6 -0.000010811 0.000016627 -0.000003241 14 6 -0.000010936 -0.000083714 0.000018908 15 6 0.000002539 0.000055347 0.000010052 16 6 -0.000008630 -0.000025722 -0.000004806 17 6 0.000004974 0.000027788 0.000021260 18 6 -0.000005681 -0.000034863 -0.000010538 19 6 -0.000022028 0.000014575 -0.000033021 20 6 0.000031971 -0.000017540 0.000052318 21 6 0.000015210 0.000029399 -0.000022173 22 6 0.000010138 -0.000032254 0.000003402 23 6 0.000019841 -0.000017701 0.000017902 24 6 -0.000012145 0.000026408 -0.000014159 25 6 0.000010133 0.000000758 -0.000009031 26 6 -0.000011855 0.000011832 0.000005722 27 6 0.000010966 0.000006759 -0.000018864 28 6 0.000042302 0.000003460 -0.000003630 29 6 0.000008186 -0.000016106 0.000004408 30 6 0.000003046 0.000001344 0.000000851 31 6 -0.000091148 0.000003337 0.000015945 32 1 -0.000000585 0.000000533 -0.000001703 33 1 -0.000003310 -0.000010673 -0.000006143 34 1 -0.000007730 -0.000001746 -0.000018473 35 1 -0.000002518 0.000009955 -0.000000140 36 1 0.000003157 0.000007070 0.000006855 37 1 0.000002827 -0.000004542 0.000000427 38 1 -0.000001975 -0.000007886 -0.000002491 39 1 0.000002700 -0.000002884 0.000006349 40 1 0.000002821 0.000005454 0.000003876 41 1 0.000001399 0.000001226 -0.000001225 42 1 -0.000003966 0.000014028 -0.000000436 43 1 0.000006464 -0.000008050 -0.000003151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091148 RMS 0.000019616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078426 RMS 0.000011782 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= -1.72D-07 DEPred=-2.72D-07 R= 6.32D-01 Trust test= 6.32D-01 RLast= 6.00D-03 DXMaxT set to 1.43D-01 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00239 0.00335 0.00872 0.01168 0.01196 Eigenvalues --- 0.01314 0.01459 0.01574 0.01719 0.01766 Eigenvalues --- 0.01796 0.01840 0.01972 0.02031 0.02071 Eigenvalues --- 0.02078 0.02081 0.02137 0.02138 0.02146 Eigenvalues --- 0.02179 0.02181 0.02194 0.02212 0.02215 Eigenvalues --- 0.02241 0.02291 0.02296 0.02347 0.02395 Eigenvalues --- 0.02457 0.02516 0.02525 0.03191 0.03787 Eigenvalues --- 0.04526 0.05517 0.06039 0.07141 0.07492 Eigenvalues --- 0.08040 0.08501 0.09367 0.11677 0.12888 Eigenvalues --- 0.15772 0.15893 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16047 0.16227 Eigenvalues --- 0.16255 0.17704 0.20350 0.22038 0.22171 Eigenvalues --- 0.22981 0.23209 0.23341 0.23588 0.23734 Eigenvalues --- 0.23850 0.24016 0.24484 0.24886 0.24980 Eigenvalues --- 0.25027 0.25163 0.25233 0.25864 0.26186 Eigenvalues --- 0.27329 0.28046 0.30729 0.32503 0.34338 Eigenvalues --- 0.34516 0.34627 0.34965 0.35131 0.35313 Eigenvalues --- 0.35368 0.35393 0.35442 0.35525 0.35675 Eigenvalues --- 0.35792 0.35869 0.36081 0.36495 0.38326 Eigenvalues --- 0.39919 0.41097 0.41714 0.42332 0.42477 Eigenvalues --- 0.43307 0.44358 0.44604 0.45556 0.45709 Eigenvalues --- 0.46672 0.46732 0.46939 0.47013 0.48207 Eigenvalues --- 0.48917 0.49737 0.51733 0.52298 0.52892 Eigenvalues --- 0.53959 0.54188 0.54716 0.56121 0.57218 Eigenvalues --- 0.59995 0.65162 1.26939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.96090465D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92821 0.38346 -0.13008 -0.15230 -0.03772 RFO-DIIS coefs: 0.00325 0.00591 -0.00074 Iteration 1 RMS(Cart)= 0.00071267 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34361 -0.00001 -0.00000 -0.00003 -0.00003 3.34357 R2 3.17558 0.00001 -0.00006 0.00002 -0.00003 3.17555 R3 2.54588 0.00000 -0.00001 0.00002 0.00001 2.54589 R4 2.59660 -0.00002 -0.00005 0.00003 -0.00002 2.59657 R5 1.82650 0.00003 -0.00007 0.00008 0.00001 1.82651 R6 2.65778 -0.00003 0.00015 -0.00015 -0.00000 2.65778 R7 2.56702 -0.00001 0.00004 -0.00004 -0.00000 2.56702 R8 2.49471 -0.00001 -0.00002 0.00004 0.00003 2.49474 R9 2.55211 -0.00001 -0.00002 0.00003 0.00001 2.55212 R10 2.49429 0.00000 -0.00001 0.00001 -0.00000 2.49429 R11 2.54308 0.00000 -0.00000 -0.00002 -0.00002 2.54306 R12 2.72193 -0.00001 0.00002 -0.00001 0.00001 2.72193 R13 2.53635 0.00001 -0.00002 0.00003 0.00001 2.53636 R14 2.52396 -0.00002 0.00007 -0.00009 -0.00002 2.52394 R15 2.19598 -0.00002 0.00002 -0.00002 -0.00000 2.19597 R16 2.04429 0.00000 -0.00002 0.00003 0.00001 2.04429 R17 2.04149 0.00001 -0.00002 0.00003 0.00001 2.04150 R18 2.92628 -0.00001 0.00000 -0.00001 -0.00001 2.92627 R19 2.05569 0.00001 -0.00001 0.00003 0.00001 2.05570 R20 2.06479 0.00001 -0.00003 0.00004 0.00001 2.06480 R21 2.95029 0.00001 -0.00004 -0.00001 -0.00005 2.95024 R22 2.79293 -0.00000 -0.00004 0.00004 -0.00000 2.79292 R23 2.64200 0.00004 -0.00006 0.00008 0.00002 2.64202 R24 2.63744 -0.00003 0.00005 -0.00004 0.00001 2.63745 R25 2.62009 0.00001 0.00000 0.00001 0.00001 2.62010 R26 2.04786 0.00000 -0.00001 0.00002 0.00001 2.04787 R27 2.63740 -0.00002 0.00006 -0.00009 -0.00004 2.63736 R28 2.61926 0.00000 -0.00001 0.00003 0.00002 2.61928 R29 2.06054 0.00001 -0.00001 0.00002 0.00001 2.06056 R30 2.58848 0.00004 -0.00007 0.00010 0.00004 2.58851 R31 2.60857 0.00001 -0.00001 0.00001 -0.00000 2.60857 R32 2.05105 0.00001 -0.00000 0.00001 0.00001 2.05106 R33 2.65795 0.00002 -0.00003 0.00007 0.00004 2.65799 R34 2.04442 0.00000 -0.00000 0.00001 0.00001 2.04443 R35 2.77878 -0.00001 0.00003 -0.00006 -0.00003 2.77875 R36 2.64727 -0.00000 0.00002 -0.00003 -0.00001 2.64726 R37 2.64879 0.00000 0.00001 -0.00002 -0.00001 2.64878 R38 2.61850 -0.00001 0.00002 -0.00001 0.00000 2.61850 R39 2.04935 0.00001 -0.00003 0.00004 0.00000 2.04935 R40 2.64703 -0.00000 0.00001 -0.00002 -0.00001 2.64702 R41 2.04903 0.00001 -0.00002 0.00002 0.00000 2.04903 R42 2.64874 -0.00001 0.00002 -0.00003 -0.00001 2.64873 R43 2.70161 0.00002 -0.00004 0.00006 0.00002 2.70163 R44 2.61634 0.00000 -0.00001 0.00002 0.00001 2.61635 R45 2.04937 0.00001 -0.00002 0.00002 0.00000 2.04938 R46 2.04871 0.00000 -0.00001 0.00001 0.00000 2.04872 A1 1.55435 -0.00000 0.00001 -0.00002 -0.00001 1.55434 A2 1.90750 -0.00000 0.00004 -0.00006 -0.00001 1.90748 A3 1.78744 -0.00000 -0.00011 0.00013 0.00002 1.78746 A4 1.78579 -0.00002 -0.00009 0.00010 0.00001 1.78580 A5 1.91615 0.00001 0.00004 -0.00003 0.00001 1.91616 A6 2.11315 -0.00001 -0.00003 0.00004 0.00001 2.11317 A7 2.25313 -0.00001 -0.00001 -0.00002 -0.00003 2.25310 A8 1.95688 -0.00000 0.00003 -0.00005 -0.00002 1.95687 A9 2.01026 0.00001 0.00012 -0.00014 -0.00002 2.01023 A10 2.15150 -0.00001 -0.00006 0.00007 0.00000 2.15151 A11 2.12140 -0.00001 -0.00005 0.00007 0.00002 2.12142 A12 1.92513 -0.00001 0.00004 -0.00007 -0.00002 1.92510 A13 2.21703 -0.00001 0.00003 -0.00002 0.00001 2.21704 A14 2.14103 0.00001 -0.00008 0.00009 0.00001 2.14104 A15 1.95341 -0.00001 0.00003 -0.00006 -0.00004 1.95337 A16 1.87903 0.00001 -0.00002 0.00002 -0.00000 1.87902 A17 1.90908 -0.00000 0.00004 -0.00006 -0.00002 1.90906 A18 1.92249 -0.00000 0.00006 -0.00005 0.00002 1.92251 A19 1.88531 0.00001 -0.00002 0.00006 0.00004 1.88535 A20 1.91452 0.00000 -0.00009 0.00009 -0.00000 1.91451 A21 1.83670 -0.00000 -0.00000 0.00001 0.00001 1.83671 A22 1.95710 0.00001 0.00015 -0.00013 0.00002 1.95712 A23 1.95636 0.00002 -0.00027 0.00035 0.00008 1.95644 A24 1.93393 -0.00001 0.00002 -0.00006 -0.00004 1.93389 A25 1.93406 -0.00001 -0.00002 -0.00005 -0.00007 1.93400 A26 1.84775 -0.00002 0.00012 -0.00013 -0.00001 1.84775 A27 2.09303 0.00004 0.00011 -0.00006 0.00005 2.09308 A28 2.12946 -0.00004 -0.00006 0.00003 -0.00003 2.12944 A29 2.05940 0.00001 -0.00005 0.00002 -0.00002 2.05938 A30 2.07176 -0.00001 0.00008 -0.00008 0.00000 2.07176 A31 2.13898 0.00003 -0.00004 0.00010 0.00007 2.13905 A32 2.07101 -0.00001 -0.00004 -0.00003 -0.00007 2.07095 A33 2.06339 0.00000 -0.00004 0.00004 -0.00000 2.06338 A34 2.08999 -0.00002 0.00010 -0.00010 -0.00000 2.08999 A35 2.12876 0.00001 -0.00007 0.00008 0.00001 2.12877 A36 2.08262 -0.00000 -0.00002 0.00004 0.00002 2.08264 A37 2.05833 0.00001 -0.00003 0.00003 -0.00000 2.05833 A38 2.14107 -0.00001 0.00005 -0.00007 -0.00001 2.14106 A39 2.06465 -0.00000 0.00005 -0.00008 -0.00003 2.06462 A40 2.04284 -0.00002 -0.00001 -0.00002 -0.00003 2.04281 A41 2.08442 0.00002 0.00002 -0.00002 0.00001 2.08442 A42 2.15535 -0.00000 -0.00002 0.00004 0.00002 2.15537 A43 2.22774 0.00003 -0.00004 0.00010 0.00005 2.22780 A44 2.04218 -0.00001 0.00001 -0.00000 0.00001 2.04218 A45 2.01325 -0.00002 0.00003 -0.00009 -0.00006 2.01320 A46 1.96805 0.00001 -0.00003 0.00005 0.00002 1.96808 A47 2.19020 0.00002 -0.00002 0.00007 0.00005 2.19025 A48 2.12357 -0.00003 0.00005 -0.00011 -0.00006 2.12351 A49 1.95063 -0.00001 0.00004 -0.00003 0.00001 1.95064 A50 2.09932 0.00000 -0.00005 0.00001 -0.00003 2.09928 A51 2.23322 0.00001 0.00001 0.00002 0.00002 2.23324 A52 1.99482 0.00001 -0.00006 0.00005 -0.00001 1.99481 A53 2.10118 -0.00001 0.00003 -0.00006 -0.00003 2.10115 A54 2.18714 0.00001 0.00003 0.00001 0.00004 2.18718 A55 2.12176 -0.00000 -0.00001 -0.00000 -0.00001 2.12175 A56 2.07966 0.00000 0.00000 0.00000 0.00001 2.07967 A57 2.08177 -0.00000 0.00000 -0.00000 0.00000 2.08177 A58 2.10422 0.00000 -0.00000 -0.00000 -0.00000 2.10422 A59 2.10965 -0.00000 0.00003 -0.00002 0.00001 2.10966 A60 2.06930 0.00000 -0.00003 0.00002 -0.00001 2.06929 A61 2.08888 0.00001 -0.00003 0.00003 0.00001 2.08888 A62 2.09923 -0.00000 -0.00001 0.00000 -0.00001 2.09922 A63 2.09508 -0.00000 0.00004 -0.00004 0.00000 2.09508 A64 2.09816 -0.00000 0.00004 -0.00004 -0.00000 2.09816 A65 2.09191 0.00000 -0.00002 0.00003 0.00001 2.09192 A66 2.09311 0.00000 -0.00002 0.00001 -0.00000 2.09311 A67 2.08792 0.00000 -0.00003 0.00003 -0.00000 2.08792 A68 2.09451 -0.00000 0.00004 -0.00004 -0.00000 2.09451 A69 2.10075 0.00000 -0.00001 0.00001 0.00000 2.10076 A70 2.10542 -0.00000 0.00001 -0.00001 0.00000 2.10542 A71 2.07965 0.00000 0.00002 -0.00001 0.00001 2.07966 A72 2.09811 0.00000 -0.00003 0.00002 -0.00001 2.09810 A73 3.14188 0.00000 -0.00011 0.00012 0.00000 3.14188 A74 3.14010 0.00008 0.00047 0.00116 0.00162 3.14172 D1 -0.00628 -0.00001 0.00013 -0.00038 -0.00024 -0.00652 D2 3.07981 -0.00000 0.00011 -0.00013 -0.00002 3.07979 D3 0.00121 0.00001 -0.00020 0.00049 0.00030 0.00151 D4 3.13552 0.00000 0.00001 0.00010 0.00011 3.13564 D5 -2.86558 0.00000 0.00074 -0.00016 0.00058 -2.86500 D6 -0.76167 -0.00000 0.00084 -0.00029 0.00055 -0.76112 D7 1.31396 0.00000 0.00092 -0.00031 0.00061 1.31457 D8 0.00203 0.00001 -0.00003 0.00023 0.00020 0.00223 D9 3.13611 -0.00000 0.00004 -0.00009 -0.00004 3.13607 D10 -0.00498 -0.00000 0.00004 -0.00015 -0.00011 -0.00509 D11 3.13820 -0.00000 0.00010 -0.00018 -0.00008 3.13812 D12 -0.00474 0.00001 0.00002 0.00010 0.00012 -0.00462 D13 -3.10818 0.00001 0.00007 0.00010 0.00016 -3.10802 D14 0.00167 -0.00001 0.00001 -0.00021 -0.00020 0.00146 D15 -3.13256 0.00000 -0.00007 0.00010 0.00004 -3.13252 D16 0.00645 -0.00000 -0.00004 0.00003 -0.00001 0.00644 D17 -3.13665 -0.00000 -0.00010 0.00006 -0.00003 -3.13668 D18 3.10594 -0.00000 -0.00009 0.00004 -0.00005 3.10588 D19 -0.03717 0.00000 -0.00015 0.00007 -0.00008 -0.03724 D20 1.78120 -0.00000 0.00006 -0.00000 0.00006 1.78126 D21 -0.33392 0.00000 -0.00002 0.00008 0.00006 -0.33385 D22 -2.41326 0.00000 0.00008 -0.00000 0.00008 -2.41318 D23 -1.31413 -0.00000 0.00011 -0.00001 0.00011 -1.31402 D24 2.85394 0.00000 0.00004 0.00008 0.00011 2.85405 D25 0.77460 -0.00000 0.00013 -0.00001 0.00013 0.77472 D26 0.00979 0.00000 -0.00003 0.00014 0.00012 0.00991 D27 -3.07870 -0.00000 0.00000 -0.00010 -0.00010 -3.07880 D28 -0.00900 0.00000 -0.00013 0.00024 0.00012 -0.00888 D29 -3.14044 0.00000 -0.00007 0.00006 -0.00002 -3.14046 D30 1.14847 -0.00001 0.00007 -0.00002 0.00006 1.14853 D31 -0.97061 -0.00001 -0.00011 0.00016 0.00005 -0.97057 D32 -3.01645 0.00002 -0.00027 0.00039 0.00012 -3.01633 D33 -3.04491 -0.00001 0.00010 -0.00006 0.00004 -3.04487 D34 1.11919 -0.00001 -0.00008 0.00012 0.00003 1.11922 D35 -0.92665 0.00002 -0.00024 0.00035 0.00011 -0.92654 D36 -0.95415 -0.00000 0.00002 0.00005 0.00008 -0.95407 D37 -3.07323 -0.00001 -0.00017 0.00023 0.00006 -3.07316 D38 1.16412 0.00002 -0.00032 0.00046 0.00014 1.16426 D39 -0.04315 0.00000 -0.00001 0.00006 0.00005 -0.04310 D40 -3.12895 0.00001 0.00000 0.00002 0.00003 -3.12893 D41 2.00343 0.00001 0.00010 -0.00004 0.00005 2.00348 D42 -1.08237 0.00001 0.00011 -0.00008 0.00002 -1.08234 D43 -2.18166 -0.00002 0.00016 -0.00021 -0.00005 -2.18172 D44 1.01572 -0.00002 0.00017 -0.00025 -0.00008 1.01564 D45 0.10417 -0.00000 -0.00009 -0.00015 -0.00025 0.10393 D46 -3.03235 -0.00000 -0.00015 -0.00004 -0.00018 -3.03253 D47 -1.94203 -0.00001 0.00010 -0.00036 -0.00026 -1.94229 D48 1.20464 -0.00001 0.00004 -0.00024 -0.00020 1.20444 D49 2.24316 0.00001 0.00001 -0.00019 -0.00017 2.24298 D50 -0.89336 0.00001 -0.00004 -0.00007 -0.00011 -0.89347 D51 -3.10995 0.00000 -0.00016 0.00008 -0.00008 -3.11003 D52 -0.02667 -0.00000 0.00004 -0.00010 -0.00007 -0.02674 D53 -0.02193 -0.00000 -0.00017 0.00011 -0.00005 -0.02198 D54 3.06135 -0.00001 0.00003 -0.00007 -0.00004 3.06131 D55 0.05211 0.00000 0.00046 -0.00032 0.00013 0.05225 D56 -3.12629 -0.00000 0.00031 -0.00021 0.00010 -3.12619 D57 -3.03472 0.00000 0.00046 -0.00036 0.00010 -3.03461 D58 0.07006 -0.00000 0.00031 -0.00025 0.00007 0.07013 D59 3.13787 -0.00000 0.00015 -0.00030 -0.00015 3.13773 D60 -0.05314 0.00000 -0.00010 0.00012 0.00002 -0.05312 D61 0.05230 0.00000 -0.00003 -0.00013 -0.00017 0.05213 D62 -3.13872 0.00001 -0.00029 0.00029 0.00000 -3.13872 D63 -3.10814 0.00000 -0.00002 0.00020 0.00018 -3.10797 D64 0.08397 0.00000 -0.00003 0.00019 0.00016 0.08413 D65 0.08361 -0.00000 0.00024 -0.00023 0.00001 0.08361 D66 -3.00747 -0.00000 0.00024 -0.00024 -0.00001 -3.00747 D67 -0.03614 -0.00000 -0.00010 0.00011 0.00001 -0.03613 D68 3.05243 -0.00000 -0.00010 0.00012 0.00002 3.05245 D69 3.06350 -0.00000 -0.00033 0.00025 -0.00008 3.06341 D70 -0.04046 0.00000 -0.00018 0.00013 -0.00005 -0.04050 D71 0.07982 0.00000 -0.00021 0.00011 -0.00010 0.07971 D72 -3.12192 0.00001 -0.00024 0.00038 0.00014 -3.12178 D73 -3.06678 0.00000 -0.00015 -0.00001 -0.00017 -3.06695 D74 0.01467 0.00001 -0.00019 0.00027 0.00008 0.01475 D75 0.00413 -0.00001 0.00023 -0.00054 -0.00031 0.00382 D76 3.13499 -0.00001 0.00017 -0.00034 -0.00017 3.13483 D77 -3.12949 -0.00000 0.00001 -0.00011 -0.00010 -3.12959 D78 0.00137 0.00000 -0.00005 0.00009 0.00004 0.00141 D79 -3.06927 -0.00001 -0.00056 -0.00033 -0.00090 -3.07016 D80 0.07232 -0.00001 -0.00057 -0.00028 -0.00085 0.07146 D81 0.08366 -0.00001 -0.00050 -0.00054 -0.00104 0.08262 D82 -3.05794 -0.00001 -0.00051 -0.00049 -0.00100 -3.05894 D83 -3.13874 0.00000 -0.00002 0.00003 0.00001 -3.13873 D84 0.00889 -0.00000 -0.00006 -0.00001 -0.00007 0.00882 D85 0.00287 -0.00000 -0.00001 -0.00002 -0.00003 0.00283 D86 -3.13269 -0.00000 -0.00005 -0.00006 -0.00011 -3.13280 D87 3.13899 -0.00000 0.00002 -0.00002 -0.00001 3.13899 D88 -0.00118 -0.00000 0.00002 -0.00004 -0.00001 -0.00119 D89 -0.00261 0.00000 0.00001 0.00003 0.00003 -0.00257 D90 3.14040 0.00000 0.00001 0.00002 0.00003 3.14043 D91 -0.00101 0.00000 0.00001 0.00002 0.00003 -0.00097 D92 -3.14073 -0.00000 -0.00001 -0.00001 -0.00002 -3.14075 D93 3.13469 0.00000 0.00005 0.00005 0.00011 3.13480 D94 -0.00503 0.00000 0.00003 0.00003 0.00005 -0.00498 D95 -0.00115 -0.00000 -0.00001 -0.00002 -0.00003 -0.00118 D96 3.14106 -0.00000 -0.00003 -0.00006 -0.00009 3.14097 D97 3.13858 -0.00000 0.00001 0.00001 0.00002 3.13860 D98 -0.00239 -0.00000 -0.00000 -0.00004 -0.00004 -0.00243 D99 0.00140 0.00000 0.00001 0.00002 0.00003 0.00143 D100 -3.14102 0.00000 0.00002 -0.00001 0.00001 -3.14101 D101 -3.14081 0.00000 0.00002 0.00007 0.00009 -3.14072 D102 -0.00004 0.00000 0.00003 0.00003 0.00006 0.00002 D103 0.00049 -0.00000 -0.00000 -0.00003 -0.00003 0.00046 D104 3.14065 -0.00000 -0.00001 -0.00002 -0.00003 3.14062 D105 -3.14027 0.00000 -0.00001 0.00000 -0.00001 -3.14028 D106 -0.00011 0.00000 -0.00002 0.00002 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000078 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.004224 0.000006 NO RMS Displacement 0.000713 0.000004 NO Predicted change in Energy=-1.338417D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189033 5.358702 7.720264 2 9 0 -0.340992 7.427691 1.455463 3 9 0 2.952544 10.150285 4.815693 4 8 0 2.718943 5.927043 5.046636 5 1 0 1.773969 5.736519 4.976368 6 7 0 5.159054 6.081173 1.639008 7 7 0 4.909610 8.144068 2.530804 8 7 0 4.743915 7.194074 3.476307 9 7 0 1.877822 7.729447 8.746131 10 7 0 -0.093791 9.141750 15.948523 11 6 0 5.156734 7.426491 1.450892 12 6 0 4.891031 5.974286 2.927247 13 6 0 4.408916 7.545295 4.832452 14 6 0 2.907206 7.318059 5.134331 15 6 0 2.013385 8.097789 4.119222 16 6 0 1.195211 7.396596 3.228381 17 6 0 0.440538 8.113295 2.312307 18 6 0 0.427421 9.508775 2.296471 19 6 0 1.264514 10.205319 3.153954 20 6 0 2.047376 9.489565 4.020629 21 6 0 2.554724 7.843669 6.469932 22 6 0 2.198006 7.123379 7.592173 23 6 0 1.761516 5.506077 9.338705 24 6 0 1.639030 6.852928 9.725190 25 6 0 1.270196 7.321405 11.069330 26 6 0 1.096909 6.428923 12.135111 27 6 0 0.745873 6.892922 13.392692 28 6 0 0.564052 8.266329 13.599524 29 6 0 0.737448 9.168177 12.540645 30 6 0 1.087935 8.693867 11.288023 31 6 0 0.201108 8.749053 14.895335 32 1 0 5.348966 7.892231 0.493600 33 1 0 4.796075 5.062290 3.498500 34 1 0 1.167674 6.313917 3.190586 35 1 0 -0.283761 10.005440 1.635778 36 1 0 2.570102 8.921682 6.595179 37 1 0 1.608703 4.623277 9.945125 38 1 0 1.239286 5.362756 11.996935 39 1 0 0.613709 6.198064 14.214527 40 1 0 0.596341 10.230852 12.704702 41 1 0 1.223604 9.382908 10.462090 42 1 0 4.665534 8.592758 4.975082 43 1 0 4.989534 6.926873 5.521151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.066078 0.000000 3 F 5.654976 5.436087 0.000000 4 O 2.784260 4.950926 4.235998 0.000000 5 H 2.800712 4.441834 4.571235 0.966547 0.000000 6 N 6.806223 5.665447 5.614062 4.194023 4.766084 7 N 6.487704 5.407252 3.616039 4.005451 4.648583 8 N 5.282725 5.476738 3.707041 2.858639 3.632524 9 N 2.601862 7.626796 4.739602 4.200286 4.265403 10 N 9.339539 14.596161 11.586079 11.708841 11.639258 11 C 7.237957 5.497727 4.857920 4.595709 5.169921 12 C 5.536493 5.626064 4.976237 3.035130 3.737848 13 C 4.248356 5.829195 2.984507 2.349601 3.199270 14 C 3.322936 4.908857 2.850455 1.406435 1.952037 15 C 4.527798 3.617697 2.362167 2.463747 2.523414 16 C 5.031670 2.346087 3.631884 2.790590 2.479168 17 C 6.315933 1.347228 4.089797 4.177006 3.811079 18 C 7.052937 2.372481 3.624122 5.063920 4.819228 19 C 6.722769 3.630116 2.369356 4.899108 4.852928 20 C 5.547197 4.066411 1.374048 3.767659 3.882466 21 C 2.805730 5.805437 2.866225 2.392947 2.698221 22 C 1.769342 6.648182 4.176163 2.860482 2.990924 23 C 1.680429 8.382043 6.591272 4.417662 4.368438 24 C 2.560262 8.522864 6.058139 4.890024 4.880152 25 C 3.989074 9.748521 7.066884 6.349485 6.315841 26 C 4.672149 10.822198 8.418183 7.288988 7.223949 27 C 6.050866 11.998528 9.436351 8.630328 8.557380 28 C 6.757260 12.206582 9.295691 9.125114 9.067671 29 C 6.313103 11.272692 8.096053 8.401871 8.370719 30 C 5.006460 10.016200 6.891225 7.019288 7.003823 31 C 8.180951 13.515547 10.541966 10.549886 10.484997 32 H 8.284240 5.789352 5.433428 5.613299 6.125595 33 H 4.970697 6.013200 5.569677 2.731118 3.431006 34 H 4.740632 2.554842 4.532599 2.449699 1.972308 35 H 8.045362 2.584682 4.539439 6.106022 5.798058 36 H 3.755777 6.092877 2.195973 3.374611 3.660552 37 H 2.414050 9.150978 7.659295 5.189184 5.094621 38 H 4.380861 10.857433 8.799200 7.128425 7.050811 39 H 6.735104 12.853682 10.460798 9.410403 9.322168 40 H 7.149764 11.631065 8.233750 9.037377 9.017371 41 H 4.964261 9.348271 5.954822 6.595921 6.610008 42 H 4.912047 6.229799 2.320697 3.301571 4.064388 43 H 3.890766 6.722733 3.877808 2.525947 3.471828 6 7 8 9 10 6 N 0.000000 7 N 2.261207 0.000000 8 N 2.187820 1.350525 0.000000 9 N 7.999656 6.927766 6.022637 0.000000 10 N 15.547403 14.354950 13.518618 7.599758 0.000000 11 C 1.358408 1.319922 2.080082 8.003971 15.514233 12 C 1.320159 2.205780 1.345732 6.783763 14.298074 13 C 3.592276 2.430393 1.440386 4.664465 12.099177 14 C 4.337971 3.386778 2.477482 3.778091 11.370074 15 C 4.484800 3.303534 2.947174 4.643526 12.060780 16 C 4.468612 3.852543 3.563114 5.569767 12.903841 17 C 5.181432 4.474516 4.551803 6.603576 13.685380 18 C 5.879546 4.691200 5.038052 6.846005 13.666928 19 C 5.871208 4.233651 4.612780 6.146424 12.910351 20 C 5.193437 3.496044 3.582860 5.045506 12.123541 21 C 5.764266 4.599181 3.765146 2.377462 9.926900 22 C 6.730095 5.831987 4.840146 1.342183 8.896895 23 C 8.435600 7.950913 6.790564 2.303919 7.768525 24 C 8.852825 8.007679 6.986074 1.335613 6.853558 25 C 10.275815 9.318184 8.350865 2.435768 5.383367 26 C 11.260112 10.474786 9.426611 3.713001 4.829007 27 C 12.581104 11.699687 10.696248 4.855060 3.506357 28 C 12.997804 11.891821 11.004568 5.056645 2.591701 29 C 12.162478 10.892780 10.105003 4.215297 3.507890 30 C 10.793687 9.570599 8.754340 2.831120 4.828803 31 C 14.402396 13.244532 12.387464 6.454741 1.162060 32 H 2.151268 2.099204 3.122507 8.954307 16.432881 33 H 2.151183 3.232132 2.132538 6.570202 13.984129 34 H 4.288668 4.217445 3.694023 5.776860 13.128324 35 H 6.710000 5.588996 6.047218 7.772368 14.340040 36 H 6.271746 4.753644 4.175818 2.554853 9.727786 37 H 9.149974 8.846701 7.634406 3.340405 7.704277 38 H 11.098079 10.526852 9.393468 4.071447 5.627872 39 H 13.372266 12.599646 11.548161 5.817772 3.488924 40 H 12.668377 11.245762 10.563506 4.854843 3.490674 41 H 10.209603 8.833271 8.123100 2.471123 5.647534 42 H 4.204879 2.497077 2.051533 4.768381 11.973679 43 H 3.976806 3.229571 2.076804 4.552732 11.809994 11 12 13 14 15 11 C 0.000000 12 C 2.087851 0.000000 13 C 3.465298 2.516011 0.000000 14 C 4.317389 3.257685 1.548516 0.000000 15 C 4.177471 3.769737 2.559789 1.561198 0.000000 16 C 4.342122 3.971490 3.594865 2.563150 1.398098 17 C 4.843164 4.975982 4.735164 3.831536 2.395627 18 C 5.236153 5.728377 5.112608 4.359130 2.797961 19 C 5.076581 5.577156 4.447511 3.867376 2.436028 20 C 4.530775 4.651779 3.164825 2.587484 1.395677 21 C 5.668797 4.637192 2.491666 1.477952 2.425585 22 C 6.823583 5.507662 3.561208 2.565513 3.611779 23 C 8.799607 7.149817 5.610121 4.719391 5.832959 24 C 9.009285 7.586801 5.664850 4.785457 5.754710 25 C 10.374516 9.012142 6.985724 6.156625 7.032717 26 C 11.473005 9.969294 8.095956 7.285510 8.238903 27 C 12.741545 11.293882 9.333873 8.547083 9.436924 28 C 13.014888 11.741964 9.600231 8.834539 9.591929 29 C 12.064252 10.948544 8.690780 7.936263 8.584527 30 C 10.720564 9.579261 7.350002 6.562813 7.252825 31 C 14.389595 13.150279 10.973436 10.229756 10.946831 32 H 1.081793 3.132229 4.453055 5.275249 4.930872 33 H 3.148367 1.080316 2.845107 3.366343 4.164482 34 H 4.491876 3.748077 3.836361 2.795070 2.181695 35 H 6.023632 6.685549 6.188074 5.444645 3.883749 36 H 5.948945 5.246674 2.895321 2.195296 2.668163 37 H 9.622812 7.864446 6.520644 5.664954 6.795377 38 H 11.437850 9.796349 8.132640 7.328062 8.374843 39 H 13.603620 12.072624 10.209895 9.432098 10.367412 40 H 12.462337 11.496145 9.149878 8.434155 8.959265 41 H 10.024907 9.046690 6.724274 5.956772 6.519759 42 H 3.744512 3.331797 1.087830 2.177598 2.830439 43 H 4.104215 2.765043 1.092643 2.153775 3.491978 16 17 18 19 20 16 C 0.000000 17 C 1.386500 0.000000 18 C 2.432953 1.395631 0.000000 19 C 2.810564 2.400806 1.386065 0.000000 20 C 2.394652 2.719266 2.365870 1.369782 0.000000 21 C 3.543417 4.672079 4.971496 4.270567 2.994238 22 C 4.485858 5.652045 6.072030 5.483389 4.286893 23 C 6.421123 7.610049 8.209413 7.783382 6.650701 24 C 6.534605 7.614180 7.981691 7.386469 6.297667 25 C 7.841668 8.831811 9.080635 8.424380 7.415465 26 C 8.959681 9.987763 10.331144 9.744251 8.724433 27 C 10.186697 11.151568 11.404833 10.773704 9.811831 28 C 10.426668 11.288930 11.371955 10.647078 9.769943 29 C 9.490327 10.286876 10.254522 9.458511 8.626116 30 C 8.164082 9.017741 9.052533 8.275188 7.373512 31 C 11.787077 12.601353 12.623778 11.879039 11.055148 32 H 4.997836 5.239202 5.484994 5.395425 5.088409 33 H 4.299787 5.448522 6.348326 6.248310 5.237244 34 H 1.083688 2.130226 3.399196 3.892779 3.398173 35 H 3.395558 2.136004 1.090400 2.177606 3.374587 36 H 3.943544 4.850930 4.838868 3.897988 2.687757 37 H 7.278524 8.473768 9.152345 8.797594 7.679378 38 H 9.001443 10.099281 10.580529 10.082131 9.016929 39 H 11.066617 12.056572 12.370755 11.782101 10.807633 40 H 9.909203 10.607082 10.434615 9.574126 8.835617 41 H 7.501519 8.285172 8.205309 7.354379 6.494798 42 H 4.065084 5.017055 5.096631 4.181363 2.927455 43 H 4.458062 5.691893 6.154483 5.497964 4.180341 21 22 23 24 25 21 C 0.000000 22 C 1.380395 0.000000 23 C 3.784623 2.420033 0.000000 24 C 3.523743 2.221566 1.406549 0.000000 25 C 4.803877 3.604257 2.555753 1.470450 0.000000 26 C 6.018387 4.725777 3.018813 2.506271 1.400871 27 C 7.218065 5.983963 4.403371 3.774904 2.420025 28 C 7.414344 6.329645 5.216080 4.261895 2.791667 29 C 6.473821 5.549937 4.971128 3.754999 2.420569 30 C 5.107671 4.166292 3.796782 2.476936 1.401676 31 C 8.794694 7.743809 6.620264 5.691512 4.221308 32 H 6.597477 7.804450 9.838670 10.003301 11.349374 33 H 4.646411 5.268417 6.596476 7.207287 8.651757 34 H 3.875327 4.592470 6.229336 6.573717 7.943561 35 H 6.008269 7.067113 9.152187 8.892359 9.930294 36 H 1.085373 2.089581 4.455009 3.865696 4.926325 37 H 4.831443 3.483413 1.081865 2.240677 2.942503 38 H 6.199440 4.839510 2.712830 2.746131 2.167420 39 H 8.151951 6.871810 5.056673 4.651267 3.403694 40 H 6.957460 6.193518 5.917015 4.623317 3.404908 41 H 4.480899 3.780390 4.071997 2.667658 2.149582 42 H 2.692811 3.885478 6.082937 5.894935 7.091158 43 H 2.769296 3.481433 5.197353 5.376363 6.691145 26 27 28 29 30 26 C 0.000000 27 C 1.385652 0.000000 28 C 2.409254 1.400745 0.000000 29 C 2.792344 2.429576 1.401650 0.000000 30 C 2.418183 2.791064 2.408377 1.384512 0.000000 31 C 3.715414 2.449475 1.429642 2.451100 3.715132 32 H 12.479826 13.732213 13.957099 12.962463 11.632652 33 H 9.494344 10.846676 11.410810 10.728054 9.360306 34 H 8.945544 10.227224 10.607651 9.785474 8.440320 35 H 11.177375 12.205447 12.119180 10.984535 9.837053 36 H 6.251000 7.324607 7.315366 6.226391 4.926612 37 H 2.884152 4.216810 5.264766 5.305839 4.317902 38 H 1.084470 2.129085 3.384520 3.876686 3.409071 39 H 2.147266 1.084301 2.158336 3.411564 3.875352 40 H 3.876811 3.411373 2.158958 1.084483 2.147316 41 H 3.397216 3.875136 3.394886 2.145424 1.084135 42 H 8.287538 9.439774 9.555612 8.543928 7.256905 43 H 7.690575 8.942648 9.308015 8.507465 7.183422 31 32 33 34 35 31 C 0.000000 32 H 15.318112 0.000000 33 H 12.829411 4.164574 0.000000 34 H 11.994385 5.219963 3.850542 0.000000 35 H 13.327770 6.123548 7.328656 4.260450 0.000000 36 H 8.633338 6.783150 5.425798 4.512038 5.823634 37 H 6.596054 10.677404 7.204932 6.976859 10.079402 38 H 4.576630 12.474551 9.217615 8.857856 11.455468 39 H 2.672318 14.613580 11.559213 11.038459 13.172946 40 H 2.674100 13.310432 11.362480 10.304717 11.106145 41 H 4.593575 10.890892 8.939904 7.892820 8.975717 42 H 10.879658 4.587102 3.829039 4.540106 6.135319 43 H 10.682915 5.131996 2.757755 4.518170 7.237495 36 37 38 39 40 36 H 0.000000 37 H 5.533779 0.000000 38 H 6.604241 2.212063 0.000000 39 H 8.324665 4.658086 2.450878 0.000000 40 H 6.552551 6.331275 4.961116 4.306188 0.000000 41 H 4.120533 4.803086 4.303210 4.959434 2.478260 42 H 2.669034 7.057076 8.454496 10.369146 8.887559 43 H 3.314582 6.025621 7.645037 9.759805 9.045431 41 42 43 41 H 0.000000 42 H 6.525219 0.000000 43 H 6.680360 1.782790 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170225 0.0584871 0.0553469 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5577356357 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= 0.000637 -0.000465 0.000327 Rot= 1.000000 0.000009 -0.000004 -0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 964 563. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2505 1721. Error on total polarization charges = 0.01018 SCF Done: E(RPBE1PBE) = -1753.10334299 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017112 0.000011621 -0.000016881 2 9 -0.000007858 0.000006278 0.000002496 3 9 -0.000003109 -0.000011697 -0.000002468 4 8 0.000026514 0.000034474 -0.000002717 5 1 -0.000023412 -0.000004926 0.000004279 6 7 -0.000015785 -0.000000722 -0.000005931 7 7 -0.000016544 0.000021863 0.000016633 8 7 0.000003306 0.000013609 -0.000021219 9 7 -0.000011875 0.000001891 0.000018159 10 7 -0.000007953 -0.000005677 -0.000018490 11 6 0.000010279 -0.000036664 0.000028461 12 6 0.000009360 0.000000772 -0.000007861 13 6 0.000002422 0.000018466 -0.000007655 14 6 0.000007469 -0.000081854 0.000016611 15 6 -0.000012891 0.000061283 0.000000406 16 6 -0.000012589 -0.000025534 -0.000001425 17 6 0.000017063 0.000012166 0.000011993 18 6 -0.000006164 -0.000016412 -0.000007383 19 6 -0.000016776 0.000005595 -0.000025103 20 6 0.000019675 -0.000020355 0.000035535 21 6 0.000004169 0.000020805 -0.000017173 22 6 -0.000007961 -0.000019782 -0.000011422 23 6 -0.000010160 -0.000013669 0.000024136 24 6 0.000005784 0.000015172 -0.000015767 25 6 0.000007905 -0.000004368 -0.000003748 26 6 -0.000007720 0.000010622 0.000013202 27 6 0.000005396 -0.000001317 -0.000019207 28 6 -0.000010520 0.000002900 -0.000007870 29 6 0.000002392 -0.000015419 -0.000002526 30 6 0.000006697 0.000009315 0.000006392 31 6 0.000026372 0.000009829 0.000032362 32 1 -0.000003126 -0.000000100 0.000000946 33 1 -0.000001843 -0.000007574 -0.000008868 34 1 -0.000004386 0.000000857 -0.000015725 35 1 0.000000450 0.000008404 0.000001761 36 1 0.000005793 0.000002603 0.000003241 37 1 0.000003214 -0.000001528 -0.000000124 38 1 -0.000001605 -0.000003942 -0.000000991 39 1 0.000000909 -0.000001934 0.000005027 40 1 0.000001398 0.000004430 0.000002797 41 1 0.000002254 -0.000000375 -0.000000044 42 1 -0.000005092 0.000007318 -0.000001531 43 1 0.000001439 -0.000006425 -0.000002308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081854 RMS 0.000015660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029908 RMS 0.000008373 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= -1.04D-07 DEPred=-1.34D-07 R= 7.79D-01 Trust test= 7.79D-01 RLast= 2.92D-03 DXMaxT set to 1.43D-01 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00264 0.00860 0.01169 0.01197 Eigenvalues --- 0.01310 0.01478 0.01572 0.01722 0.01793 Eigenvalues --- 0.01800 0.01838 0.02030 0.02052 0.02074 Eigenvalues --- 0.02078 0.02126 0.02138 0.02144 0.02179 Eigenvalues --- 0.02181 0.02186 0.02208 0.02215 0.02240 Eigenvalues --- 0.02244 0.02289 0.02333 0.02354 0.02400 Eigenvalues --- 0.02486 0.02515 0.02544 0.03486 0.04519 Eigenvalues --- 0.05504 0.05744 0.06542 0.07067 0.07547 Eigenvalues --- 0.07948 0.08504 0.09388 0.11706 0.12885 Eigenvalues --- 0.15726 0.15903 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16009 0.16046 0.16195 Eigenvalues --- 0.16278 0.17742 0.20304 0.22042 0.22174 Eigenvalues --- 0.22980 0.23100 0.23571 0.23659 0.23711 Eigenvalues --- 0.23864 0.24057 0.24408 0.24892 0.24981 Eigenvalues --- 0.25028 0.25133 0.25241 0.25825 0.25867 Eigenvalues --- 0.27389 0.28055 0.31484 0.33064 0.34350 Eigenvalues --- 0.34498 0.34930 0.35053 0.35125 0.35313 Eigenvalues --- 0.35370 0.35425 0.35442 0.35522 0.35702 Eigenvalues --- 0.35794 0.35876 0.36268 0.36523 0.38536 Eigenvalues --- 0.39937 0.41062 0.41738 0.42256 0.42470 Eigenvalues --- 0.43521 0.44478 0.44521 0.45559 0.45770 Eigenvalues --- 0.46677 0.46769 0.46964 0.47212 0.48454 Eigenvalues --- 0.49213 0.49836 0.51726 0.52335 0.52403 Eigenvalues --- 0.53914 0.54074 0.54585 0.55798 0.57285 Eigenvalues --- 0.60489 0.67287 1.26910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.34983755D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34522 -0.06342 -0.12540 -0.14854 -0.02626 RFO-DIIS coefs: 0.02081 0.00028 -0.00285 0.00016 Iteration 1 RMS(Cart)= 0.00110579 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34357 -0.00001 -0.00004 -0.00001 -0.00005 3.34352 R2 3.17555 0.00002 -0.00008 0.00007 -0.00001 3.17554 R3 2.54589 -0.00000 0.00002 -0.00001 0.00001 2.54591 R4 2.59657 -0.00001 -0.00001 -0.00002 -0.00003 2.59655 R5 1.82651 0.00002 -0.00002 0.00004 0.00002 1.82653 R6 2.65778 -0.00003 0.00004 -0.00006 -0.00002 2.65776 R7 2.56702 -0.00001 0.00001 -0.00002 -0.00001 2.56701 R8 2.49474 -0.00002 0.00006 -0.00005 0.00001 2.49475 R9 2.55212 -0.00002 0.00004 -0.00005 -0.00001 2.55212 R10 2.49429 0.00001 -0.00000 0.00001 0.00000 2.49430 R11 2.54306 0.00001 -0.00004 0.00004 -0.00001 2.54306 R12 2.72193 -0.00001 0.00003 -0.00003 0.00000 2.72194 R13 2.53636 0.00001 0.00001 0.00000 0.00002 2.53638 R14 2.52394 -0.00001 -0.00001 -0.00002 -0.00002 2.52392 R15 2.19597 -0.00002 0.00000 -0.00001 -0.00001 2.19597 R16 2.04429 -0.00000 0.00001 -0.00001 0.00000 2.04430 R17 2.04150 0.00000 0.00000 0.00000 0.00001 2.04151 R18 2.92627 0.00000 0.00001 -0.00001 0.00000 2.92627 R19 2.05570 0.00001 0.00001 0.00001 0.00002 2.05572 R20 2.06480 0.00000 0.00001 0.00000 0.00001 2.06481 R21 2.95024 0.00002 -0.00016 0.00014 -0.00002 2.95022 R22 2.79292 -0.00001 -0.00001 -0.00001 -0.00002 2.79290 R23 2.64202 0.00003 -0.00001 0.00005 0.00004 2.64206 R24 2.63745 -0.00003 0.00003 -0.00003 -0.00000 2.63744 R25 2.62010 -0.00000 0.00002 -0.00001 0.00001 2.62011 R26 2.04787 0.00000 0.00001 -0.00000 0.00001 2.04789 R27 2.63736 -0.00001 -0.00003 -0.00000 -0.00004 2.63732 R28 2.61928 -0.00001 0.00004 -0.00003 0.00001 2.61930 R29 2.06056 0.00000 0.00001 0.00000 0.00001 2.06057 R30 2.58851 0.00002 0.00002 0.00003 0.00005 2.58856 R31 2.60857 0.00000 -0.00002 0.00001 -0.00001 2.60856 R32 2.05106 0.00000 0.00001 0.00000 0.00001 2.05107 R33 2.65799 0.00001 0.00004 0.00001 0.00005 2.65804 R34 2.04443 0.00000 0.00001 -0.00000 0.00001 2.04444 R35 2.77875 0.00000 -0.00003 0.00001 -0.00002 2.77873 R36 2.64726 0.00000 -0.00001 0.00001 -0.00000 2.64726 R37 2.64878 0.00000 -0.00002 0.00002 -0.00000 2.64878 R38 2.61850 -0.00001 0.00003 -0.00003 -0.00001 2.61850 R39 2.04935 0.00000 -0.00001 0.00001 0.00000 2.04936 R40 2.64702 -0.00000 -0.00002 0.00001 -0.00001 2.64701 R41 2.04903 0.00000 -0.00000 0.00001 0.00001 2.04904 R42 2.64873 -0.00001 -0.00000 -0.00001 -0.00001 2.64872 R43 2.70163 0.00001 0.00001 0.00001 0.00002 2.70166 R44 2.61635 -0.00000 0.00002 -0.00001 0.00000 2.61635 R45 2.04938 0.00000 -0.00001 0.00001 0.00001 2.04938 R46 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 A1 1.55434 0.00000 -0.00000 0.00000 -0.00000 1.55434 A2 1.90748 0.00000 -0.00004 0.00003 -0.00001 1.90748 A3 1.78746 -0.00001 0.00007 -0.00008 -0.00001 1.78745 A4 1.78580 -0.00002 0.00010 -0.00013 -0.00003 1.78577 A5 1.91616 0.00001 -0.00004 0.00007 0.00003 1.91619 A6 2.11317 -0.00001 0.00006 -0.00006 -0.00000 2.11317 A7 2.25310 -0.00000 -0.00002 -0.00001 -0.00003 2.25307 A8 1.95687 0.00000 -0.00000 -0.00001 -0.00001 1.95685 A9 2.01023 0.00003 -0.00012 0.00014 0.00002 2.01026 A10 2.15151 -0.00001 0.00004 -0.00005 -0.00002 2.15149 A11 2.12142 -0.00001 0.00008 -0.00008 -0.00001 2.12141 A12 1.92510 0.00000 -0.00001 0.00000 -0.00001 1.92509 A13 2.21704 -0.00001 0.00006 -0.00007 -0.00001 2.21703 A14 2.14104 0.00001 -0.00004 0.00007 0.00003 2.14106 A15 1.95337 -0.00000 -0.00001 -0.00003 -0.00004 1.95333 A16 1.87902 0.00000 -0.00004 0.00005 0.00001 1.87903 A17 1.90906 -0.00000 0.00002 -0.00005 -0.00003 1.90903 A18 1.92251 -0.00000 0.00004 -0.00003 0.00001 1.92252 A19 1.88535 0.00000 0.00003 0.00001 0.00004 1.88539 A20 1.91451 0.00000 -0.00004 0.00005 0.00001 1.91453 A21 1.83671 0.00000 0.00000 0.00006 0.00006 1.83677 A22 1.95712 0.00001 -0.00000 0.00009 0.00008 1.95721 A23 1.95644 0.00001 -0.00009 0.00015 0.00006 1.95650 A24 1.93389 -0.00000 0.00001 -0.00008 -0.00006 1.93383 A25 1.93400 0.00000 -0.00003 -0.00005 -0.00007 1.93392 A26 1.84775 -0.00002 0.00010 -0.00017 -0.00006 1.84768 A27 2.09308 0.00002 0.00006 0.00002 0.00008 2.09315 A28 2.12944 -0.00003 0.00001 -0.00007 -0.00006 2.12938 A29 2.05938 0.00001 -0.00005 0.00004 -0.00001 2.05936 A30 2.07176 -0.00001 0.00003 -0.00005 -0.00002 2.07174 A31 2.13905 0.00002 0.00003 0.00008 0.00011 2.13916 A32 2.07095 -0.00001 -0.00006 -0.00004 -0.00009 2.07086 A33 2.06338 0.00000 -0.00001 0.00000 -0.00001 2.06338 A34 2.08999 -0.00001 0.00004 -0.00005 -0.00002 2.08997 A35 2.12877 0.00001 -0.00002 0.00005 0.00003 2.12880 A36 2.08264 -0.00000 0.00004 -0.00003 0.00001 2.08265 A37 2.05833 0.00001 -0.00005 0.00007 0.00002 2.05834 A38 2.14106 -0.00001 0.00001 -0.00004 -0.00003 2.14103 A39 2.06462 0.00000 -0.00007 0.00004 -0.00004 2.06458 A40 2.04281 -0.00001 -0.00005 0.00001 -0.00004 2.04277 A41 2.08442 0.00001 -0.00000 0.00002 0.00001 2.08444 A42 2.15537 -0.00000 0.00006 -0.00003 0.00002 2.15540 A43 2.22780 0.00000 -0.00002 0.00004 0.00002 2.22781 A44 2.04218 0.00000 0.00003 -0.00001 0.00003 2.04221 A45 2.01320 -0.00000 -0.00001 -0.00003 -0.00004 2.01315 A46 1.96808 0.00000 0.00001 0.00001 0.00003 1.96810 A47 2.19025 0.00000 0.00000 0.00003 0.00004 2.19028 A48 2.12351 -0.00001 -0.00001 -0.00004 -0.00005 2.12346 A49 1.95064 -0.00001 0.00003 -0.00004 -0.00000 1.95063 A50 2.09928 0.00000 -0.00005 0.00002 -0.00003 2.09925 A51 2.23324 0.00001 0.00001 0.00002 0.00004 2.23328 A52 1.99481 0.00000 -0.00004 0.00003 -0.00001 1.99480 A53 2.10115 -0.00001 -0.00001 -0.00002 -0.00004 2.10111 A54 2.18718 0.00000 0.00005 -0.00001 0.00004 2.18722 A55 2.12175 0.00000 0.00000 -0.00000 0.00000 2.12175 A56 2.07967 0.00000 -0.00001 0.00001 0.00001 2.07967 A57 2.08177 -0.00000 0.00000 -0.00001 -0.00001 2.08176 A58 2.10422 0.00000 -0.00000 0.00001 0.00000 2.10422 A59 2.10966 -0.00000 0.00002 -0.00001 0.00001 2.10967 A60 2.06929 -0.00000 -0.00001 -0.00000 -0.00001 2.06928 A61 2.08888 0.00000 0.00000 0.00001 0.00001 2.08889 A62 2.09922 -0.00000 -0.00001 0.00000 -0.00001 2.09922 A63 2.09508 -0.00000 0.00000 -0.00001 -0.00000 2.09507 A64 2.09816 -0.00000 0.00000 -0.00001 -0.00001 2.09815 A65 2.09192 0.00000 0.00000 0.00001 0.00001 2.09193 A66 2.09311 0.00000 -0.00000 0.00000 -0.00000 2.09311 A67 2.08792 0.00000 -0.00001 0.00001 0.00000 2.08792 A68 2.09451 -0.00000 0.00000 -0.00001 -0.00001 2.09451 A69 2.10076 -0.00000 0.00000 -0.00000 0.00000 2.10076 A70 2.10542 -0.00000 0.00001 -0.00001 0.00000 2.10542 A71 2.07966 -0.00000 0.00001 0.00000 0.00001 2.07967 A72 2.09810 0.00000 -0.00002 0.00000 -0.00001 2.09809 A73 3.14188 0.00000 -0.00001 0.00003 0.00002 3.14190 A74 3.14172 -0.00003 0.00023 -0.00054 -0.00031 3.14141 D1 -0.00652 0.00001 0.00005 0.00007 0.00012 -0.00640 D2 3.07979 0.00000 0.00021 0.00005 0.00026 3.08004 D3 0.00151 -0.00000 -0.00002 -0.00006 -0.00007 0.00143 D4 3.13564 0.00000 0.00003 0.00002 0.00005 3.13569 D5 -2.86500 -0.00000 0.00093 -0.00039 0.00054 -2.86445 D6 -0.76112 -0.00000 0.00094 -0.00040 0.00055 -0.76057 D7 1.31457 -0.00001 0.00101 -0.00045 0.00056 1.31513 D8 0.00223 -0.00001 -0.00002 -0.00011 -0.00014 0.00209 D9 3.13607 0.00000 -0.00002 -0.00000 -0.00002 3.13604 D10 -0.00509 0.00001 0.00000 0.00010 0.00010 -0.00499 D11 3.13812 0.00000 0.00002 -0.00002 0.00001 3.13813 D12 -0.00462 -0.00000 -0.00003 -0.00001 -0.00005 -0.00466 D13 -3.10802 -0.00000 0.00007 -0.00004 0.00003 -3.10798 D14 0.00146 0.00001 0.00004 0.00008 0.00012 0.00158 D15 -3.13252 -0.00000 0.00003 -0.00003 0.00000 -3.13252 D16 0.00644 -0.00000 0.00002 -0.00006 -0.00004 0.00641 D17 -3.13668 0.00000 -0.00000 0.00005 0.00005 -3.13663 D18 3.10588 -0.00000 -0.00009 -0.00003 -0.00013 3.10576 D19 -0.03724 0.00000 -0.00011 0.00007 -0.00004 -0.03728 D20 1.78126 -0.00000 0.00002 0.00005 0.00007 1.78133 D21 -0.33385 0.00000 0.00001 0.00007 0.00007 -0.33378 D22 -2.41318 -0.00000 0.00007 0.00001 0.00007 -2.41311 D23 -1.31402 -0.00000 0.00014 0.00002 0.00016 -1.31386 D24 2.85405 0.00000 0.00013 0.00004 0.00017 2.85422 D25 0.77472 -0.00000 0.00019 -0.00002 0.00017 0.77489 D26 0.00991 -0.00000 -0.00007 -0.00007 -0.00014 0.00977 D27 -3.07880 -0.00000 -0.00023 -0.00005 -0.00027 -3.07908 D28 -0.00888 0.00000 0.00006 0.00002 0.00008 -0.00880 D29 -3.14046 0.00000 0.00001 0.00004 0.00005 -3.14040 D30 1.14853 -0.00000 0.00005 -0.00011 -0.00005 1.14847 D31 -0.97057 -0.00001 0.00005 -0.00020 -0.00015 -0.97072 D32 -3.01633 0.00001 -0.00007 0.00009 0.00001 -3.01632 D33 -3.04487 -0.00000 0.00002 -0.00008 -0.00006 -3.04494 D34 1.11922 -0.00001 0.00001 -0.00018 -0.00017 1.11906 D35 -0.92654 0.00001 -0.00011 0.00011 0.00000 -0.92654 D36 -0.95407 0.00000 0.00001 -0.00003 -0.00002 -0.95409 D37 -3.07316 -0.00001 0.00000 -0.00013 -0.00012 -3.07329 D38 1.16426 0.00001 -0.00012 0.00016 0.00004 1.16430 D39 -0.04310 -0.00000 0.00031 -0.00026 0.00005 -0.04305 D40 -3.12893 -0.00000 0.00014 -0.00005 0.00009 -3.12883 D41 2.00348 0.00000 0.00031 -0.00018 0.00013 2.00362 D42 -1.08234 0.00000 0.00015 0.00003 0.00018 -1.08217 D43 -2.18172 -0.00001 0.00035 -0.00038 -0.00003 -2.18175 D44 1.01564 -0.00001 0.00019 -0.00018 0.00001 1.01565 D45 0.10393 -0.00000 -0.00027 -0.00010 -0.00036 0.10356 D46 -3.03253 -0.00000 -0.00024 0.00000 -0.00024 -3.03277 D47 -1.94229 -0.00001 -0.00019 -0.00024 -0.00043 -1.94272 D48 1.20444 -0.00001 -0.00017 -0.00014 -0.00030 1.20413 D49 2.24298 0.00000 -0.00026 -0.00001 -0.00027 2.24271 D50 -0.89347 0.00001 -0.00023 0.00009 -0.00015 -0.89362 D51 -3.11003 0.00000 -0.00022 0.00018 -0.00004 -3.11006 D52 -0.02674 -0.00000 -0.00010 0.00003 -0.00007 -0.02680 D53 -0.02198 0.00000 -0.00006 -0.00002 -0.00008 -0.02206 D54 3.06131 -0.00000 0.00006 -0.00017 -0.00011 3.06120 D55 0.05225 -0.00000 0.00013 0.00001 0.00014 0.05238 D56 -3.12619 -0.00000 0.00039 -0.00035 0.00004 -3.12615 D57 -3.03461 0.00000 -0.00004 0.00021 0.00018 -3.03444 D58 0.07013 -0.00000 0.00023 -0.00015 0.00008 0.07021 D59 3.13773 0.00000 -0.00019 0.00013 -0.00006 3.13767 D60 -0.05312 0.00000 -0.00008 0.00012 0.00003 -0.05309 D61 0.05213 0.00001 -0.00031 0.00027 -0.00004 0.05209 D62 -3.13872 0.00000 -0.00020 0.00025 0.00006 -3.13866 D63 -3.10797 -0.00000 0.00019 -0.00007 0.00012 -3.10785 D64 0.08413 -0.00000 0.00018 -0.00009 0.00009 0.08423 D65 0.08361 -0.00000 0.00008 -0.00006 0.00002 0.08363 D66 -3.00747 -0.00000 0.00007 -0.00007 -0.00000 -3.00748 D67 -0.03613 -0.00000 0.00008 -0.00010 -0.00003 -0.03615 D68 3.05245 -0.00000 0.00008 -0.00008 -0.00000 3.05245 D69 3.06341 -0.00000 0.00003 -0.00016 -0.00013 3.06329 D70 -0.04050 0.00000 -0.00024 0.00021 -0.00002 -0.04053 D71 0.07971 0.00001 -0.00026 0.00034 0.00008 0.07979 D72 -3.12178 0.00001 -0.00009 0.00032 0.00023 -3.12156 D73 -3.06695 0.00000 -0.00029 0.00024 -0.00005 -3.06699 D74 0.01475 0.00000 -0.00012 0.00022 0.00010 0.01485 D75 0.00382 0.00000 -0.00002 0.00003 0.00001 0.00384 D76 3.13483 0.00000 0.00003 0.00001 0.00005 3.13487 D77 -3.12959 -0.00000 -0.00007 -0.00005 -0.00012 -3.12972 D78 0.00141 -0.00000 -0.00002 -0.00007 -0.00009 0.00132 D79 -3.07016 -0.00001 -0.00098 -0.00047 -0.00146 -3.07162 D80 0.07146 -0.00001 -0.00096 -0.00042 -0.00138 0.07008 D81 0.08262 -0.00001 -0.00104 -0.00045 -0.00149 0.08113 D82 -3.05894 -0.00001 -0.00102 -0.00040 -0.00142 -3.06036 D83 -3.13873 0.00000 -0.00001 0.00003 0.00003 -3.13870 D84 0.00882 -0.00000 -0.00008 -0.00000 -0.00009 0.00874 D85 0.00283 -0.00000 -0.00002 -0.00002 -0.00005 0.00278 D86 -3.13280 -0.00000 -0.00010 -0.00006 -0.00016 -3.13297 D87 3.13899 -0.00000 0.00000 -0.00003 -0.00003 3.13896 D88 -0.00119 -0.00000 0.00000 -0.00004 -0.00004 -0.00123 D89 -0.00257 0.00000 0.00002 0.00003 0.00005 -0.00253 D90 3.14043 0.00000 0.00002 0.00002 0.00004 3.14047 D91 -0.00097 -0.00000 0.00002 0.00000 0.00002 -0.00095 D92 -3.14075 0.00000 -0.00001 0.00000 -0.00001 -3.14076 D93 3.13480 0.00000 0.00009 0.00004 0.00013 3.13493 D94 -0.00498 0.00000 0.00006 0.00004 0.00010 -0.00488 D95 -0.00118 0.00000 -0.00000 0.00002 0.00001 -0.00116 D96 3.14097 0.00000 -0.00002 0.00002 -0.00001 3.14097 D97 3.13860 0.00000 0.00003 0.00002 0.00005 3.13865 D98 -0.00243 0.00000 0.00001 0.00002 0.00003 -0.00241 D99 0.00143 -0.00000 -0.00000 -0.00001 -0.00002 0.00142 D100 -3.14101 -0.00000 0.00001 -0.00001 -0.00001 -3.14102 D101 -3.14072 -0.00000 0.00001 -0.00001 0.00000 -3.14071 D102 0.00002 -0.00000 0.00003 -0.00001 0.00001 0.00003 D103 0.00046 0.00000 -0.00000 -0.00001 -0.00001 0.00044 D104 3.14062 0.00000 -0.00001 0.00000 -0.00000 3.14062 D105 -3.14028 -0.00000 -0.00001 -0.00001 -0.00002 -3.14030 D106 -0.00011 -0.00000 -0.00002 0.00000 -0.00001 -0.00013 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.006639 0.000006 NO RMS Displacement 0.001106 0.000004 NO Predicted change in Energy=-6.373421D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189725 5.358517 7.720447 2 9 0 -0.341440 7.427130 1.456169 3 9 0 2.952492 10.149972 4.815743 4 8 0 2.719788 5.926816 5.046737 5 1 0 1.774883 5.736015 4.976161 6 7 0 5.158932 6.081679 1.638657 7 7 0 4.909217 8.144552 2.530455 8 7 0 4.744018 7.194540 3.476021 9 7 0 1.878349 7.729300 8.746190 10 7 0 -0.094720 9.142159 15.948029 11 6 0 5.156308 7.426988 1.450526 12 6 0 4.891313 5.974766 2.926985 13 6 0 4.409179 7.545701 4.832223 14 6 0 2.907614 7.317883 5.134387 15 6 0 2.013387 8.097425 4.119503 16 6 0 1.195138 7.396143 3.228769 17 6 0 0.440103 8.112804 2.312956 18 6 0 0.426711 9.508263 2.297235 19 6 0 1.263903 10.204919 3.154543 20 6 0 2.047122 9.489208 4.020971 21 6 0 2.555272 7.843457 6.470028 22 6 0 2.198644 7.123163 7.592289 23 6 0 1.761876 5.505940 9.338790 24 6 0 1.639343 6.852829 9.725222 25 6 0 1.270302 7.321409 11.069260 26 6 0 1.095091 6.428851 12.134659 27 6 0 0.743863 6.892953 13.392144 28 6 0 0.563765 8.266537 13.599274 29 6 0 0.739054 9.168457 12.540775 30 6 0 1.089718 8.694047 11.288237 31 6 0 0.200619 8.749375 14.895001 32 1 0 5.348192 7.892737 0.493166 33 1 0 4.796703 5.062754 3.498276 34 1 0 1.167762 6.313461 3.190760 35 1 0 -0.284733 10.004861 1.636763 36 1 0 2.570560 8.921475 6.595300 37 1 0 1.609032 4.623133 9.945200 38 1 0 1.235993 5.362517 11.996246 39 1 0 0.610196 6.198022 14.213680 40 1 0 0.599270 10.231274 12.705059 41 1 0 1.226838 9.383159 10.462603 42 1 0 4.665418 8.593282 4.974747 43 1 0 4.990204 6.927525 5.520808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.065913 0.000000 3 F 5.654835 5.436045 0.000000 4 O 2.784360 4.951185 4.235865 0.000000 5 H 2.801018 4.441738 4.571161 0.966556 0.000000 6 N 6.806418 5.665477 5.613667 4.193854 4.765523 7 N 6.487962 5.407234 3.615663 4.005449 4.648288 8 N 5.283043 5.476841 3.706616 2.858632 3.632283 9 N 2.601868 7.626479 4.739394 4.200349 4.265795 10 N 9.339578 14.595074 11.585723 11.708887 11.639549 11 C 7.238169 5.497751 4.857585 4.595636 5.169480 12 C 5.536752 5.626220 4.975818 3.034990 3.737413 13 C 4.248716 5.829252 2.984030 2.349648 3.199249 14 C 3.322979 4.908927 2.850311 1.406424 1.952030 15 C 4.527638 3.617714 2.362121 2.463799 2.523292 16 C 5.031529 2.346091 3.631852 2.790785 2.479013 17 C 6.315713 1.347235 4.089754 4.177207 3.810961 18 C 7.052647 2.372459 3.624119 5.064062 4.819136 19 C 6.722517 3.630112 2.369375 4.899200 4.852886 20 C 5.546987 4.066399 1.374033 3.767667 3.882391 21 C 2.805726 5.805432 2.866087 2.392976 2.698510 22 C 1.769315 6.648037 4.176011 2.860537 2.991300 23 C 1.680423 8.381564 6.591097 4.417743 4.368711 24 C 2.560275 8.522356 6.057928 4.890101 4.880494 25 C 3.989089 9.747841 7.066612 6.349542 6.316164 26 C 4.672162 10.820828 8.418029 7.289055 7.224003 27 C 6.050881 11.997114 9.436147 8.630384 8.557469 28 C 6.757287 12.205695 9.295363 9.125165 9.067989 29 C 6.313132 11.272451 8.095604 8.401913 8.371259 30 C 5.006486 10.016130 6.890779 7.019332 7.004406 31 C 8.180994 13.514598 10.541628 10.549946 10.485324 32 H 8.284430 5.789307 5.433153 5.613231 6.125131 33 H 4.970970 6.013400 5.569257 2.730918 3.430572 34 H 4.740716 2.554751 4.532620 2.450087 1.972232 35 H 8.045039 2.584671 4.539449 6.106186 5.797986 36 H 3.755750 6.092904 2.195883 3.374655 3.660856 37 H 2.414026 9.150431 7.659123 5.189250 5.094836 38 H 4.380876 10.855604 8.799189 7.128517 7.050637 39 H 6.735114 12.851864 10.460664 9.410462 9.322108 40 H 7.149801 11.631237 8.233199 9.037414 9.018053 41 H 4.964304 9.348871 5.954235 6.595970 6.610829 42 H 4.912395 6.229681 2.320060 3.301620 4.064378 43 H 3.891385 6.722895 3.877312 2.526054 3.471977 6 7 8 9 10 6 N 0.000000 7 N 2.261219 0.000000 8 N 2.187812 1.350522 0.000000 9 N 7.999620 6.927767 6.022683 0.000000 10 N 15.547524 14.354995 13.518786 7.599713 0.000000 11 C 1.358402 1.319924 2.080059 8.003944 15.514273 12 C 1.320167 2.205794 1.345728 6.783767 14.298268 13 C 3.592263 2.430390 1.440387 4.664542 12.099377 14 C 4.337829 3.386776 2.477452 3.778065 11.369997 15 C 4.484672 3.303502 2.947138 4.643273 12.060248 16 C 4.468549 3.852549 3.563191 5.569533 12.903172 17 C 5.181457 4.474515 4.551880 6.603190 13.684327 18 C 5.879551 4.691157 5.038055 6.845508 13.665653 19 C 5.871139 4.233546 4.612693 6.145954 12.909244 20 C 5.193269 3.495901 3.582698 5.045142 12.122815 21 C 5.764118 4.599125 3.765074 2.377430 9.926811 22 C 6.730062 5.832032 4.840216 1.342192 8.896867 23 C 8.435847 7.951192 6.790920 2.303926 7.768595 24 C 8.852950 8.007827 6.986293 1.335600 6.853563 25 C 10.275926 9.318286 8.351052 2.435723 5.383381 26 C 11.260613 10.475300 9.427246 3.713002 4.829024 27 C 12.581553 11.700127 10.696808 4.855041 3.506378 28 C 12.997905 11.891871 11.004724 5.056598 2.591710 29 C 12.162224 10.892435 10.104744 4.215215 3.507884 30 C 10.793395 9.570228 8.754036 2.831020 4.828804 31 C 14.402504 13.244572 12.387618 6.454703 1.162055 32 H 2.151256 2.099204 3.122488 8.954269 16.432867 33 H 2.151186 3.232154 2.132553 6.570226 13.984416 34 H 4.288611 4.217509 3.694223 5.776879 13.127958 35 H 6.710056 5.588967 6.047240 7.771811 14.338503 36 H 6.271557 4.753513 4.175659 2.554753 9.727587 37 H 9.150290 8.847036 7.634825 3.340424 7.704434 38 H 11.098932 10.527748 9.394508 4.071504 5.627884 39 H 13.372949 12.600330 11.548977 5.817772 3.488955 40 H 12.667869 11.245115 10.562946 4.854745 3.490652 41 H 10.208975 8.832498 8.122373 2.470989 5.647521 42 H 4.204903 2.497070 2.051545 4.768438 11.973849 43 H 3.976811 3.229539 2.076790 4.552974 11.810502 11 12 13 14 15 11 C 0.000000 12 C 2.087846 0.000000 13 C 3.465280 2.515992 0.000000 14 C 4.317332 3.257552 1.548516 0.000000 15 C 4.177425 3.769647 2.559725 1.561190 0.000000 16 C 4.342116 3.971535 3.594925 2.563216 1.398118 17 C 4.843214 4.976093 4.735174 3.831576 2.395636 18 C 5.236193 5.728425 5.112521 4.359136 2.797975 19 C 5.076554 5.577103 4.447338 3.867369 2.436064 20 C 4.530671 4.651615 3.164596 2.587430 1.395675 21 C 5.668707 4.637051 2.491594 1.477941 2.425511 22 C 6.823587 5.507662 3.561316 2.565510 3.611613 23 C 8.799846 7.150134 5.610525 4.719414 5.832667 24 C 9.009400 7.586984 5.665113 4.785453 5.754390 25 C 10.374595 9.012314 6.985950 6.156584 7.032317 26 C 11.473467 9.969892 8.096673 7.285563 8.238332 27 C 12.741943 11.294422 9.334499 8.547102 9.436329 28 C 13.014929 11.742131 9.600417 8.834472 9.591458 29 C 12.063932 10.948327 8.690508 7.936111 8.584221 30 C 10.720222 9.578995 7.349670 6.562656 7.252576 31 C 14.389630 13.150454 10.973619 10.229691 10.946347 32 H 1.081795 3.132224 4.453043 5.275206 4.930836 33 H 3.148364 1.080320 2.845104 3.366174 4.164373 34 H 4.491866 3.748216 3.836613 2.795287 2.181781 35 H 6.023707 6.685640 6.187992 5.444657 3.883770 36 H 5.948805 5.246477 2.895120 2.195308 2.668158 37 H 9.623110 7.864834 6.521101 5.664973 6.795068 38 H 11.438667 9.797331 8.133795 7.328225 8.374194 39 H 13.604249 12.073413 10.210792 9.432168 10.366730 40 H 12.461746 11.495660 9.149276 8.433942 8.959062 41 H 10.024214 9.046052 6.723446 5.956531 6.519715 42 H 3.744509 3.331813 1.087841 2.177613 2.830297 43 H 4.104174 2.765040 1.092648 2.153806 3.491956 16 17 18 19 20 16 C 0.000000 17 C 1.386505 0.000000 18 C 2.432959 1.395611 0.000000 19 C 2.810598 2.400804 1.386073 0.000000 20 C 2.394657 2.719248 2.365874 1.369807 0.000000 21 C 3.543418 4.672015 4.971373 4.270431 2.994093 22 C 4.485738 5.651833 6.071742 5.483116 4.286659 23 C 6.420780 7.609544 8.208822 7.782885 6.650338 24 C 6.534249 7.613632 7.981027 7.385884 6.297242 25 C 7.841207 8.831103 9.079779 8.423622 7.414930 26 C 8.958824 9.986518 10.329783 9.743186 8.723765 27 C 10.185826 11.150279 11.403396 10.772560 9.811112 28 C 10.426101 11.288042 11.370873 10.646123 9.769297 29 C 9.490129 10.286498 10.253932 9.457857 8.625600 30 C 8.163987 9.017511 9.052107 8.274664 7.373063 31 C 11.786486 12.600413 12.622627 11.878027 11.054476 32 H 4.997798 5.239218 5.485031 5.395417 5.088339 33 H 4.299838 5.448647 6.348376 6.248255 5.237070 34 H 1.083694 2.130179 3.399162 3.892814 3.398219 35 H 3.395572 2.136001 1.090406 2.177602 3.374595 36 H 3.943596 4.850903 4.838778 3.897870 2.687653 37 H 7.278141 8.473213 9.151707 8.797072 7.679004 38 H 9.000330 10.097703 10.578892 10.080940 9.016237 39 H 11.065529 12.054980 12.369035 11.780793 10.806849 40 H 9.909242 10.607028 10.434333 9.573650 8.835175 41 H 7.501839 8.285499 8.205430 7.354210 6.494516 42 H 4.065024 5.016898 5.096361 4.181007 2.927088 43 H 4.458202 5.691978 6.154437 5.497803 4.180127 21 22 23 24 25 21 C 0.000000 22 C 1.380390 0.000000 23 C 3.784608 2.420009 0.000000 24 C 3.523713 2.221554 1.406576 0.000000 25 C 4.803813 3.604226 2.555798 1.470441 0.000000 26 C 6.018412 4.725783 3.018816 2.506263 1.400869 27 C 7.218058 5.983954 4.403389 3.774893 2.420022 28 C 7.414260 6.329613 5.216138 4.261892 2.791672 29 C 6.473657 5.549878 4.971207 3.754995 2.420571 30 C 5.107494 4.166225 3.796863 2.476931 1.401676 31 C 8.794614 7.743789 6.620337 5.691522 4.221326 32 H 6.597402 7.804450 9.838878 10.003390 11.349421 33 H 4.646250 5.268410 6.596832 7.207507 8.651984 34 H 3.875521 4.592580 6.229232 6.573621 7.943376 35 H 6.008139 7.066798 9.151509 8.891599 9.929302 36 H 1.085380 2.089554 4.454951 3.865601 4.926175 37 H 4.831426 3.483386 1.081870 2.240726 2.942608 38 H 6.199568 4.839567 2.712783 2.746138 2.167427 39 H 8.151989 6.871818 5.056669 4.651255 3.403692 40 H 6.957242 6.193445 5.917111 4.623318 3.404913 41 H 4.480633 3.780303 4.072107 2.667670 2.149589 42 H 2.692734 3.885582 6.083346 5.895194 7.091372 43 H 2.769267 3.481682 5.198075 5.376889 6.691646 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.409252 1.400740 0.000000 29 C 2.792334 2.429562 1.401644 0.000000 30 C 2.418175 2.791054 2.408378 1.384514 0.000000 31 C 3.715426 2.449488 1.429655 2.451106 3.715145 32 H 12.480232 13.732554 13.957096 12.962117 11.632294 33 H 9.495013 10.847294 11.411055 10.727912 9.360103 34 H 8.944938 10.226619 10.607378 9.785579 8.440522 35 H 11.175758 12.203727 12.117895 10.983860 9.836579 36 H 6.250974 7.324535 7.315178 6.226081 4.926284 37 H 2.884178 4.216874 5.264906 5.306019 4.318076 38 H 1.084473 2.129075 3.384513 3.876679 3.409072 39 H 2.147262 1.084305 2.158334 3.411554 3.875345 40 H 3.876805 3.411361 2.158952 1.084486 2.147321 41 H 3.397214 3.875127 3.394881 2.145420 1.084135 42 H 8.288325 9.440460 9.555772 8.543531 7.256441 43 H 7.691788 8.943743 9.308487 8.507290 7.183148 31 32 33 34 35 31 C 0.000000 32 H 15.318099 0.000000 33 H 12.829672 4.164568 0.000000 34 H 11.994093 5.219878 3.850720 0.000000 35 H 13.326390 6.123621 7.328754 4.260408 0.000000 36 H 8.633149 6.783036 5.425588 4.512257 5.823531 37 H 6.596212 10.677667 7.205369 6.976703 10.078664 38 H 4.576635 12.475297 9.218677 8.856948 11.453508 39 H 2.672330 14.614143 11.560086 11.037616 13.170868 40 H 2.674097 13.309821 11.362082 10.305062 11.105849 41 H 4.593578 10.890206 8.939334 7.893429 8.975901 42 H 10.879808 4.587103 3.829077 4.540241 6.135037 43 H 10.683386 5.131956 2.757799 4.518546 7.237455 36 37 38 39 40 36 H 0.000000 37 H 5.533725 0.000000 38 H 6.604352 2.211930 0.000000 39 H 8.324659 4.658098 2.450859 0.000000 40 H 6.552153 6.331484 4.961112 4.306180 0.000000 41 H 4.120045 4.803293 4.303221 4.959429 2.478255 42 H 2.668770 7.057547 8.455781 10.370149 8.886748 43 H 3.314369 6.026424 7.646871 9.761284 9.044805 41 42 43 41 H 0.000000 42 H 6.524132 0.000000 43 H 6.679401 1.782810 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170107 0.0584892 0.0553502 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5790249155 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= 0.001467 -0.000861 0.000511 Rot= 1.000000 0.000015 -0.000003 -0.000053 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37023507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3068. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3214 997. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3068. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1949 1832. Error on total polarization charges = 0.01018 SCF Done: E(RPBE1PBE) = -1753.10334307 A.U. after 8 cycles NFock= 8 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 0.000009107 0.000010930 -0.000020531 2 9 -0.000007867 0.000005885 0.000007421 3 9 -0.000004764 0.000006536 0.000004589 4 8 0.000010185 0.000037789 -0.000005592 5 1 -0.000012585 -0.000003564 0.000009091 6 7 0.000001761 -0.000001106 0.000003889 7 7 -0.000003457 0.000012396 0.000015339 8 7 0.000000104 0.000014094 -0.000008499 9 7 -0.000012065 -0.000006569 0.000005276 10 7 0.000000588 -0.000002092 -0.000006418 11 6 -0.000005553 -0.000030386 0.000012148 12 6 0.000000098 -0.000000146 -0.000019566 13 6 0.000013172 0.000010002 -0.000009155 14 6 0.000025297 -0.000064548 0.000014416 15 6 -0.000023393 0.000049008 -0.000012814 16 6 -0.000013722 -0.000019445 0.000004162 17 6 0.000021548 -0.000006125 0.000005073 18 6 -0.000004472 0.000005735 -0.000002888 19 6 -0.000007222 -0.000003582 -0.000011354 20 6 0.000004227 -0.000018794 0.000009745 21 6 -0.000005557 0.000015746 -0.000010176 22 6 -0.000005540 -0.000005345 -0.000010181 23 6 -0.000006520 -0.000003849 0.000033333 24 6 0.000005346 -0.000000373 -0.000017617 25 6 0.000004343 -0.000007644 0.000001535 26 6 -0.000007896 0.000006887 0.000013384 27 6 0.000005676 -0.000006941 -0.000012444 28 6 -0.000003726 0.000006558 0.000003967 29 6 0.000003765 -0.000010335 -0.000005458 30 6 0.000005233 0.000012341 0.000008517 31 6 0.000009801 0.000002352 0.000008929 32 1 -0.000003370 0.000000023 0.000001849 33 1 -0.000001250 -0.000003037 -0.000008656 34 1 -0.000000471 0.000001862 -0.000006044 35 1 0.000002586 0.000004670 0.000003533 36 1 0.000007026 -0.000002459 -0.000000473 37 1 0.000004500 0.000000914 -0.000000773 38 1 -0.000001811 0.000000725 0.000000529 39 1 0.000001393 -0.000000045 0.000003042 40 1 0.000002189 0.000002298 0.000001850 41 1 0.000001965 -0.000001858 0.000000541 42 1 -0.000006457 -0.000003873 -0.000002010 43 1 -0.000002213 -0.000004633 -0.000001511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064548 RMS 0.000012178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033937 RMS 0.000006334 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= -7.73D-08 DEPred=-6.37D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 3.28D-03 DXMaxT set to 1.43D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00152 0.00247 0.00848 0.01163 0.01177 Eigenvalues --- 0.01203 0.01478 0.01567 0.01724 0.01794 Eigenvalues --- 0.01805 0.01851 0.02034 0.02062 0.02074 Eigenvalues --- 0.02078 0.02124 0.02138 0.02143 0.02179 Eigenvalues --- 0.02181 0.02183 0.02208 0.02215 0.02217 Eigenvalues --- 0.02256 0.02287 0.02308 0.02397 0.02456 Eigenvalues --- 0.02479 0.02523 0.02539 0.03843 0.04513 Eigenvalues --- 0.05509 0.06079 0.06534 0.06726 0.07499 Eigenvalues --- 0.08499 0.08582 0.09385 0.11858 0.12872 Eigenvalues --- 0.15756 0.15952 0.15983 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16027 0.16054 0.16147 Eigenvalues --- 0.16316 0.17780 0.20940 0.22040 0.22218 Eigenvalues --- 0.22777 0.22999 0.23539 0.23605 0.23788 Eigenvalues --- 0.23882 0.24052 0.24538 0.24901 0.24983 Eigenvalues --- 0.25016 0.25089 0.25275 0.25866 0.26634 Eigenvalues --- 0.27442 0.28152 0.31503 0.32887 0.34346 Eigenvalues --- 0.34617 0.34921 0.34960 0.35297 0.35345 Eigenvalues --- 0.35368 0.35388 0.35442 0.35522 0.35729 Eigenvalues --- 0.35796 0.35879 0.36281 0.38617 0.39562 Eigenvalues --- 0.39942 0.41218 0.41742 0.41843 0.42471 Eigenvalues --- 0.43705 0.44274 0.44992 0.45568 0.45883 Eigenvalues --- 0.46676 0.46855 0.46923 0.47353 0.48327 Eigenvalues --- 0.49131 0.50148 0.51668 0.52331 0.53811 Eigenvalues --- 0.54006 0.54460 0.55417 0.56846 0.57491 Eigenvalues --- 0.60935 0.67777 1.26873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.85779146D-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: 2.79558 -1.14832 -0.56088 -0.08639 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00271859 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000448 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 3.34352 -0.00001 -0.00012 -0.00001 -0.00013 3.34339 R2 3.17554 0.00002 -0.00006 0.00007 0.00002 3.17556 R3 2.54591 -0.00000 0.00003 -0.00001 0.00002 2.54593 R4 2.59655 0.00000 -0.00007 -0.00001 -0.00007 2.59647 R5 1.82653 0.00001 0.00003 -0.00000 0.00003 1.82656 R6 2.65776 -0.00003 -0.00003 -0.00006 -0.00009 2.65767 R7 2.56701 -0.00001 -0.00002 -0.00002 -0.00004 2.56697 R8 2.49475 -0.00002 0.00005 -0.00002 0.00003 2.49479 R9 2.55212 -0.00002 0.00000 -0.00001 -0.00001 2.55210 R10 2.49430 0.00001 0.00000 0.00001 0.00002 2.49431 R11 2.54306 0.00002 -0.00003 0.00002 -0.00001 2.54304 R12 2.72194 -0.00000 0.00001 0.00001 0.00003 2.72196 R13 2.53638 0.00001 0.00004 -0.00001 0.00003 2.53641 R14 2.52392 0.00000 -0.00006 0.00004 -0.00002 2.52390 R15 2.19597 -0.00001 -0.00002 0.00000 -0.00001 2.19595 R16 2.04430 -0.00000 0.00001 -0.00001 0.00001 2.04430 R17 2.04151 -0.00000 0.00002 -0.00002 0.00000 2.04151 R18 2.92627 0.00001 -0.00000 0.00003 0.00002 2.92630 R19 2.05572 -0.00000 0.00004 -0.00003 0.00001 2.05573 R20 2.06481 0.00000 0.00002 -0.00001 0.00002 2.06482 R21 2.95022 0.00003 -0.00008 0.00013 0.00004 2.95027 R22 2.79290 -0.00000 -0.00003 -0.00002 -0.00005 2.79285 R23 2.64206 0.00001 0.00008 -0.00003 0.00005 2.64211 R24 2.63744 -0.00001 0.00001 -0.00001 -0.00001 2.63744 R25 2.62011 -0.00001 0.00003 -0.00002 0.00000 2.62012 R26 2.04789 -0.00000 0.00003 -0.00001 0.00002 2.04790 R27 2.63732 0.00000 -0.00009 0.00005 -0.00004 2.63728 R28 2.61930 -0.00001 0.00004 -0.00004 0.00001 2.61930 R29 2.06057 -0.00000 0.00003 -0.00002 0.00001 2.06058 R30 2.58856 0.00000 0.00011 -0.00004 0.00007 2.58863 R31 2.60856 0.00001 -0.00002 0.00003 0.00001 2.60857 R32 2.05107 -0.00000 0.00003 -0.00002 0.00001 2.05108 R33 2.65804 -0.00000 0.00012 -0.00005 0.00007 2.65811 R34 2.04444 -0.00000 0.00002 -0.00001 0.00001 2.04445 R35 2.77873 0.00001 -0.00005 0.00006 0.00000 2.77873 R36 2.64726 0.00000 -0.00001 0.00002 0.00000 2.64726 R37 2.64878 0.00001 -0.00001 0.00002 0.00001 2.64879 R38 2.61850 -0.00001 -0.00000 -0.00001 -0.00002 2.61848 R39 2.04936 -0.00000 0.00001 -0.00002 -0.00001 2.04935 R40 2.64701 0.00000 -0.00003 0.00001 -0.00001 2.64700 R41 2.04904 0.00000 0.00002 -0.00000 0.00001 2.04905 R42 2.64872 -0.00000 -0.00002 0.00001 -0.00002 2.64870 R43 2.70166 -0.00000 0.00006 -0.00003 0.00003 2.70169 R44 2.61635 -0.00000 0.00002 -0.00001 0.00001 2.61636 R45 2.04938 0.00000 0.00001 -0.00000 0.00001 2.04939 R46 2.04872 -0.00000 0.00000 -0.00001 -0.00000 2.04872 A1 1.55434 0.00001 -0.00001 0.00004 0.00003 1.55437 A2 1.90748 0.00000 -0.00003 0.00004 0.00001 1.90748 A3 1.78745 -0.00001 0.00001 -0.00002 -0.00001 1.78744 A4 1.78577 -0.00001 -0.00003 0.00001 -0.00002 1.78576 A5 1.91619 0.00000 0.00005 -0.00003 0.00001 1.91620 A6 2.11317 -0.00001 0.00001 -0.00001 0.00001 2.11317 A7 2.25307 0.00001 -0.00007 0.00004 -0.00003 2.25304 A8 1.95685 0.00001 -0.00003 0.00005 0.00001 1.95687 A9 2.01026 0.00002 0.00001 0.00001 0.00002 2.01027 A10 2.15149 -0.00001 -0.00002 0.00001 -0.00001 2.15148 A11 2.12141 -0.00001 0.00001 -0.00002 -0.00000 2.12141 A12 1.92509 0.00000 -0.00004 0.00003 -0.00001 1.92508 A13 2.21703 -0.00001 -0.00001 -0.00004 -0.00004 2.21699 A14 2.14106 0.00001 0.00005 0.00000 0.00005 2.14112 A15 1.95333 0.00001 -0.00009 0.00007 -0.00003 1.95331 A16 1.87903 -0.00000 0.00000 -0.00002 -0.00002 1.87901 A17 1.90903 -0.00000 -0.00006 0.00004 -0.00002 1.90901 A18 1.92252 -0.00000 0.00003 -0.00004 -0.00001 1.92251 A19 1.88539 -0.00000 0.00010 -0.00005 0.00005 1.88544 A20 1.91453 0.00000 0.00001 0.00000 0.00002 1.91454 A21 1.83677 -0.00000 0.00011 0.00002 0.00013 1.83690 A22 1.95721 0.00000 0.00015 -0.00008 0.00007 1.95727 A23 1.95650 0.00000 0.00015 -0.00007 0.00008 1.95658 A24 1.93383 0.00001 -0.00013 0.00007 -0.00006 1.93376 A25 1.93392 0.00001 -0.00018 0.00015 -0.00003 1.93389 A26 1.84768 -0.00002 -0.00010 -0.00008 -0.00018 1.84750 A27 2.09315 -0.00001 0.00017 -0.00014 0.00003 2.09318 A28 2.12938 0.00000 -0.00012 0.00009 -0.00003 2.12935 A29 2.05936 0.00001 -0.00005 0.00006 0.00001 2.05937 A30 2.07174 -0.00001 -0.00002 -0.00002 -0.00004 2.07170 A31 2.13916 0.00001 0.00024 -0.00005 0.00019 2.13934 A32 2.07086 0.00000 -0.00021 0.00006 -0.00015 2.07071 A33 2.06338 0.00000 -0.00002 -0.00000 -0.00002 2.06335 A34 2.08997 -0.00001 -0.00002 -0.00000 -0.00003 2.08994 A35 2.12880 0.00001 0.00005 -0.00001 0.00005 2.12885 A36 2.08265 -0.00000 0.00004 -0.00003 0.00000 2.08265 A37 2.05834 0.00001 0.00002 0.00003 0.00005 2.05839 A38 2.14103 -0.00000 -0.00005 -0.00000 -0.00006 2.14097 A39 2.06458 0.00000 -0.00009 0.00007 -0.00002 2.06456 A40 2.04277 0.00001 -0.00009 0.00009 -0.00000 2.04277 A41 2.08444 -0.00001 0.00002 -0.00002 0.00001 2.08444 A42 2.15540 -0.00000 0.00006 -0.00007 -0.00000 2.15540 A43 2.22781 -0.00001 0.00007 -0.00004 0.00002 2.22784 A44 2.04221 0.00000 0.00005 -0.00001 0.00005 2.04226 A45 2.01315 0.00001 -0.00012 0.00005 -0.00007 2.01308 A46 1.96810 -0.00001 0.00006 -0.00005 0.00001 1.96811 A47 2.19028 -0.00000 0.00010 -0.00003 0.00007 2.19035 A48 2.12346 0.00001 -0.00014 0.00008 -0.00007 2.12339 A49 1.95063 -0.00001 0.00001 -0.00003 -0.00003 1.95061 A50 2.09925 0.00000 -0.00009 0.00001 -0.00008 2.09917 A51 2.23328 0.00001 0.00008 0.00002 0.00011 2.23338 A52 1.99480 0.00000 -0.00003 0.00000 -0.00003 1.99478 A53 2.10111 -0.00000 -0.00008 0.00002 -0.00007 2.10104 A54 2.18722 -0.00000 0.00011 -0.00002 0.00009 2.18732 A55 2.12175 0.00001 0.00000 0.00003 0.00003 2.12179 A56 2.07967 -0.00000 0.00001 -0.00001 0.00000 2.07967 A57 2.08176 -0.00001 -0.00001 -0.00002 -0.00003 2.08173 A58 2.10422 0.00000 0.00000 0.00002 0.00002 2.10424 A59 2.10967 -0.00000 0.00003 -0.00000 0.00003 2.10970 A60 2.06928 -0.00000 -0.00003 -0.00001 -0.00005 2.06923 A61 2.08889 0.00000 0.00002 -0.00001 0.00001 2.08890 A62 2.09922 0.00000 -0.00002 0.00001 -0.00001 2.09921 A63 2.09507 -0.00000 -0.00000 -0.00000 -0.00000 2.09507 A64 2.09815 -0.00000 -0.00002 -0.00000 -0.00002 2.09813 A65 2.09193 0.00000 0.00002 -0.00000 0.00002 2.09194 A66 2.09311 0.00000 -0.00000 0.00001 0.00000 2.09311 A67 2.08792 0.00000 0.00001 0.00001 0.00001 2.08794 A68 2.09451 -0.00000 -0.00001 -0.00000 -0.00001 2.09450 A69 2.10076 -0.00000 0.00000 -0.00001 -0.00000 2.10075 A70 2.10542 0.00000 0.00000 0.00001 0.00001 2.10543 A71 2.07967 -0.00000 0.00003 -0.00001 0.00002 2.07969 A72 2.09809 0.00000 -0.00003 0.00001 -0.00002 2.09807 A73 3.14190 0.00000 0.00004 -0.00002 0.00002 3.14192 A74 3.14141 -0.00001 0.00031 -0.00031 0.00001 3.14142 D1 -0.00640 0.00000 0.00004 -0.00002 0.00002 -0.00638 D2 3.08004 0.00000 0.00046 -0.00015 0.00031 3.08036 D3 0.00143 -0.00000 0.00009 0.00000 0.00009 0.00152 D4 3.13569 0.00000 0.00017 0.00009 0.00027 3.13595 D5 -2.86445 -0.00000 0.00152 -0.00058 0.00094 -2.86351 D6 -0.76057 0.00000 0.00151 -0.00052 0.00098 -0.75959 D7 1.31513 -0.00002 0.00159 -0.00073 0.00085 1.31598 D8 0.00209 0.00000 -0.00011 0.00006 -0.00005 0.00204 D9 3.13604 0.00000 -0.00007 0.00008 0.00001 3.13605 D10 -0.00499 -0.00000 0.00010 -0.00011 -0.00001 -0.00501 D11 3.13813 -0.00000 -0.00004 0.00003 -0.00001 3.13812 D12 -0.00466 -0.00000 -0.00001 -0.00008 -0.00009 -0.00475 D13 -3.10798 -0.00000 0.00018 -0.00012 0.00006 -3.10792 D14 0.00158 -0.00000 0.00008 0.00001 0.00008 0.00166 D15 -3.13252 -0.00000 0.00004 -0.00001 0.00003 -3.13249 D16 0.00641 0.00000 -0.00006 0.00013 0.00007 0.00647 D17 -3.13663 0.00000 0.00007 -0.00001 0.00006 -3.13658 D18 3.10576 0.00000 -0.00026 0.00017 -0.00009 3.10567 D19 -0.03728 0.00000 -0.00014 0.00004 -0.00010 -0.03738 D20 1.78133 0.00000 0.00016 -0.00002 0.00014 1.78147 D21 -0.33378 0.00000 0.00018 0.00000 0.00018 -0.33360 D22 -2.41311 -0.00000 0.00019 -0.00001 0.00018 -2.41293 D23 -1.31386 -0.00000 0.00039 -0.00007 0.00032 -1.31354 D24 2.85422 0.00000 0.00040 -0.00004 0.00036 2.85458 D25 0.77489 -0.00000 0.00042 -0.00006 0.00036 0.77525 D26 0.00977 -0.00000 -0.00017 0.00004 -0.00013 0.00964 D27 -3.07908 -0.00000 -0.00057 0.00016 -0.00041 -3.07949 D28 -0.00880 0.00000 0.00024 -0.00004 0.00020 -0.00860 D29 -3.14040 0.00000 0.00008 -0.00003 0.00004 -3.14036 D30 1.14847 -0.00000 -0.00001 0.00019 0.00018 1.14865 D31 -0.97072 -0.00001 -0.00019 0.00024 0.00005 -0.97067 D32 -3.01632 0.00000 0.00013 0.00021 0.00034 -3.01598 D33 -3.04494 0.00000 -0.00005 0.00019 0.00014 -3.04480 D34 1.11906 -0.00000 -0.00022 0.00023 0.00001 1.11907 D35 -0.92654 0.00001 0.00009 0.00020 0.00029 -0.92624 D36 -0.95409 0.00000 0.00005 0.00014 0.00018 -0.95391 D37 -3.07329 -0.00000 -0.00012 0.00018 0.00006 -3.07323 D38 1.16430 0.00001 0.00019 0.00015 0.00034 1.16464 D39 -0.04305 -0.00001 0.00015 0.00001 0.00016 -0.04289 D40 -3.12883 -0.00001 0.00017 -0.00010 0.00008 -3.12876 D41 2.00362 -0.00000 0.00029 0.00003 0.00032 2.00394 D42 -1.08217 -0.00000 0.00032 -0.00008 0.00024 -1.08192 D43 -2.18175 0.00000 -0.00005 0.00019 0.00014 -2.18161 D44 1.01565 0.00000 -0.00003 0.00009 0.00006 1.01571 D45 0.10356 -0.00000 -0.00084 -0.00004 -0.00088 0.10268 D46 -3.03277 0.00000 -0.00058 0.00003 -0.00055 -3.03332 D47 -1.94272 -0.00000 -0.00095 -0.00012 -0.00107 -1.94379 D48 1.20413 -0.00000 -0.00069 -0.00005 -0.00074 1.20339 D49 2.24271 -0.00001 -0.00064 -0.00023 -0.00087 2.24184 D50 -0.89362 -0.00000 -0.00037 -0.00017 -0.00054 -0.89416 D51 -3.11006 0.00000 -0.00015 0.00005 -0.00010 -3.11016 D52 -0.02680 -0.00000 -0.00018 0.00002 -0.00016 -0.02696 D53 -0.02206 0.00000 -0.00018 0.00016 -0.00002 -0.02209 D54 3.06120 -0.00000 -0.00020 0.00012 -0.00008 3.06111 D55 0.05238 -0.00001 0.00036 -0.00027 0.00008 0.05247 D56 -3.12615 -0.00000 0.00020 -0.00000 0.00019 -3.12596 D57 -3.03444 -0.00001 0.00038 -0.00037 0.00000 -3.03443 D58 0.07021 -0.00000 0.00021 -0.00010 0.00011 0.07033 D59 3.13767 0.00000 -0.00024 0.00021 -0.00002 3.13764 D60 -0.05309 -0.00000 0.00006 -0.00012 -0.00006 -0.05315 D61 0.05209 0.00001 -0.00023 0.00025 0.00002 0.05211 D62 -3.13866 0.00000 0.00006 -0.00008 -0.00002 -3.13868 D63 -3.10785 -0.00001 0.00035 -0.00033 0.00002 -3.10783 D64 0.08423 -0.00000 0.00031 -0.00021 0.00009 0.08432 D65 0.08363 -0.00000 0.00005 0.00001 0.00006 0.08370 D66 -3.00748 0.00000 0.00001 0.00012 0.00013 -3.00735 D67 -0.03615 0.00000 -0.00003 0.00005 0.00003 -0.03613 D68 3.05245 -0.00000 0.00002 -0.00007 -0.00004 3.05241 D69 3.06329 0.00000 -0.00028 0.00028 -0.00000 3.06328 D70 -0.04053 0.00000 -0.00011 -0.00000 -0.00011 -0.04064 D71 0.07979 0.00001 0.00002 0.00026 0.00028 0.08007 D72 -3.12156 0.00001 0.00048 0.00012 0.00060 -3.12095 D73 -3.06699 0.00000 -0.00023 0.00020 -0.00004 -3.06703 D74 0.01485 0.00000 0.00022 0.00006 0.00028 0.01513 D75 0.00384 0.00000 -0.00021 0.00002 -0.00018 0.00365 D76 3.13487 0.00000 -0.00004 0.00001 -0.00002 3.13485 D77 -3.12972 -0.00000 -0.00030 -0.00008 -0.00038 -3.13009 D78 0.00132 -0.00000 -0.00013 -0.00009 -0.00022 0.00111 D79 -3.07162 -0.00001 -0.00333 -0.00023 -0.00357 -3.07519 D80 0.07008 -0.00001 -0.00317 -0.00025 -0.00342 0.06666 D81 0.08113 -0.00001 -0.00351 -0.00022 -0.00374 0.07739 D82 -3.06036 -0.00001 -0.00335 -0.00024 -0.00359 -3.06394 D83 -3.13870 0.00000 0.00005 -0.00001 0.00004 -3.13866 D84 0.00874 -0.00000 -0.00021 -0.00002 -0.00023 0.00851 D85 0.00278 -0.00000 -0.00011 0.00000 -0.00011 0.00268 D86 -3.13297 -0.00000 -0.00038 -0.00000 -0.00038 -3.13334 D87 3.13896 -0.00000 -0.00005 0.00001 -0.00004 3.13891 D88 -0.00123 -0.00000 -0.00007 0.00001 -0.00007 -0.00130 D89 -0.00253 0.00000 0.00011 -0.00000 0.00010 -0.00243 D90 3.14047 0.00000 0.00009 -0.00001 0.00008 3.14055 D91 -0.00095 0.00000 0.00005 -0.00000 0.00005 -0.00091 D92 -3.14076 -0.00000 -0.00004 0.00000 -0.00004 -3.14080 D93 3.13493 0.00000 0.00031 0.00000 0.00031 3.13524 D94 -0.00488 0.00000 0.00022 0.00000 0.00023 -0.00465 D95 -0.00116 0.00000 0.00001 0.00001 0.00002 -0.00115 D96 3.14097 0.00000 -0.00006 0.00002 -0.00004 3.14093 D97 3.13865 0.00000 0.00010 0.00000 0.00010 3.13875 D98 -0.00241 0.00000 0.00003 0.00002 0.00005 -0.00236 D99 0.00142 -0.00000 -0.00002 -0.00001 -0.00002 0.00139 D100 -3.14102 -0.00000 -0.00001 0.00001 -0.00000 -3.14102 D101 -3.14071 -0.00000 0.00006 -0.00003 0.00003 -3.14068 D102 0.00003 -0.00000 0.00006 -0.00001 0.00005 0.00009 D103 0.00044 -0.00000 -0.00004 0.00001 -0.00004 0.00041 D104 3.14062 0.00000 -0.00002 0.00001 -0.00001 3.14061 D105 -3.14030 -0.00000 -0.00005 -0.00001 -0.00006 -3.14036 D106 -0.00013 -0.00000 -0.00003 -0.00000 -0.00003 -0.00016 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.016414 0.000006 NO RMS Displacement 0.002719 0.000004 NO Predicted change in Energy=-8.922503D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191040 5.358167 7.720794 2 9 0 -0.342711 7.425293 1.458371 3 9 0 2.952212 10.149538 4.815768 4 8 0 2.721708 5.926359 5.047044 5 1 0 1.776917 5.735057 4.976096 6 7 0 5.158715 6.083313 1.637360 7 7 0 4.908617 8.145898 2.529730 8 7 0 4.744388 7.195624 3.475193 9 7 0 1.879410 7.728988 8.746284 10 7 0 -0.096341 9.143189 15.947057 11 6 0 5.155453 7.428643 1.449526 12 6 0 4.891842 5.976025 2.925831 13 6 0 4.410055 7.546345 4.831648 14 6 0 2.908784 7.317488 5.134556 15 6 0 2.013585 8.096599 4.120164 16 6 0 1.195047 7.394936 3.229953 17 6 0 0.439082 8.111306 2.314678 18 6 0 0.424969 9.506736 2.299024 19 6 0 1.262408 10.203788 3.155774 20 6 0 2.046634 9.488395 4.021616 21 6 0 2.556742 7.843018 6.470263 22 6 0 2.200059 7.122737 7.592521 23 6 0 1.762645 5.505666 9.338995 24 6 0 1.639907 6.852620 9.725275 25 6 0 1.270377 7.321434 11.069098 26 6 0 1.090482 6.428703 12.133575 27 6 0 0.738839 6.893051 13.390845 28 6 0 0.562973 8.267064 13.598711 29 6 0 0.742884 9.169149 12.541142 30 6 0 1.093933 8.694497 11.288801 31 6 0 0.199363 8.750172 14.894226 32 1 0 5.346620 7.894664 0.492151 33 1 0 4.797911 5.063830 3.496945 34 1 0 1.168051 6.312241 3.191762 35 1 0 -0.287222 10.003050 1.639133 36 1 0 2.572004 8.921036 6.595599 37 1 0 1.609830 4.622837 9.945389 38 1 0 1.227763 5.361975 11.994579 39 1 0 0.601510 6.197954 14.211645 40 1 0 0.606367 10.232308 12.705989 41 1 0 1.234591 9.383772 10.463900 42 1 0 4.665664 8.594087 4.974181 43 1 0 4.991897 6.928445 5.519804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064761 0.000000 3 F 5.654714 5.436005 0.000000 4 O 2.784490 4.951368 4.235784 0.000000 5 H 2.801234 4.441183 4.571068 0.966571 0.000000 6 N 6.807430 5.665566 5.612943 4.193994 4.764976 7 N 6.488745 5.407729 3.614978 4.005720 4.648054 8 N 5.284029 5.477125 3.706029 2.858843 3.632058 9 N 2.601833 7.625204 4.739085 4.200394 4.266214 10 N 9.339695 14.592255 11.584991 11.708957 11.639865 11 C 7.239020 5.498172 4.856864 4.595880 5.169084 12 C 5.537847 5.626221 4.975163 3.035045 3.736899 13 C 4.249625 5.829446 2.983651 2.349737 3.199226 14 C 3.323059 4.908990 2.850267 1.406377 1.952004 15 C 4.527144 3.617724 2.362085 2.463836 2.522997 16 C 5.030714 2.346087 3.631841 2.790920 2.478464 17 C 6.314683 1.347248 4.089702 4.177344 3.810447 18 C 7.051611 2.372433 3.624107 5.064161 4.818718 19 C 6.721741 3.630099 2.369379 4.899271 4.852612 20 C 5.546490 4.066398 1.373994 3.767669 3.882180 21 C 2.805717 5.805203 2.865970 2.392979 2.698919 22 C 1.769248 6.647181 4.175837 2.860574 2.991719 23 C 1.680433 8.379840 6.590918 4.417875 4.368948 24 C 2.560290 8.520589 6.057646 4.890204 4.880822 25 C 3.989132 9.745713 7.066179 6.349624 6.316474 26 C 4.672250 10.816988 8.417895 7.289182 7.223700 27 C 6.050970 11.993205 9.435872 8.630485 8.557252 28 C 6.757381 12.203144 9.294744 9.125242 9.068308 29 C 6.313200 11.271529 8.094671 8.401960 8.372104 30 C 5.006537 10.015597 6.889885 7.019385 7.005355 31 C 8.181113 13.511897 10.540954 10.550030 10.485652 32 H 8.285214 5.789852 5.432432 5.613505 6.124740 33 H 4.972254 6.013176 5.568692 2.730821 3.429991 34 H 4.740137 2.554590 4.532711 2.450475 1.971727 35 H 8.043837 2.584684 4.539427 6.106302 5.797565 36 H 3.755693 6.092941 2.195808 3.374689 3.661341 37 H 2.413988 9.148533 7.658944 5.189337 5.094981 38 H 4.381000 10.850592 8.799421 7.128719 7.049813 39 H 6.735206 12.846942 10.460561 9.410574 9.321546 40 H 7.149868 11.631380 8.231976 9.037438 9.019240 41 H 4.964365 9.350031 5.952984 6.596025 6.612354 42 H 4.913127 6.229833 2.319578 3.301673 4.064346 43 H 3.892933 6.723105 3.877038 2.526150 3.472159 6 7 8 9 10 6 N 0.000000 7 N 2.261224 0.000000 8 N 2.187815 1.350516 0.000000 9 N 7.999931 6.927875 6.023037 0.000000 10 N 15.548180 14.355099 13.519359 7.599651 0.000000 11 C 1.358383 1.319933 2.080048 8.004083 15.514491 12 C 1.320185 2.205794 1.345720 6.784195 14.299134 13 C 3.592274 2.430402 1.440401 4.664965 12.099993 14 C 4.337713 3.386844 2.477453 3.778032 11.369879 15 C 4.484360 3.303502 2.947038 4.642642 12.059127 16 C 4.468486 3.852902 3.563381 5.568649 12.901504 17 C 5.181356 4.474839 4.552025 6.601990 13.681858 18 C 5.879284 4.691291 5.038055 6.844191 13.662823 19 C 5.870699 4.233400 4.612511 6.144845 12.906897 20 C 5.192717 3.495564 3.582353 5.044399 12.121372 21 C 5.764007 4.599006 3.765018 2.377405 9.926677 22 C 6.730378 5.832237 4.840590 1.342210 8.896851 23 C 8.436952 7.951984 6.791975 2.303931 7.768776 24 C 8.853712 8.008302 6.987058 1.335592 6.853600 25 C 10.276663 9.318655 8.351765 2.435670 5.383419 26 C 11.262342 10.476677 9.429039 3.713070 4.829040 27 C 12.583139 11.701303 10.698417 4.855063 3.506404 28 C 12.998598 11.892083 11.005355 5.056539 2.591721 29 C 12.162007 10.891682 10.104369 4.215057 3.507881 30 C 10.793102 9.569436 8.753566 2.830826 4.828812 31 C 14.403188 13.244734 12.388228 6.454654 1.162048 32 H 2.151233 2.099213 3.122480 8.954312 16.432856 33 H 2.151182 3.232168 2.132577 6.570866 13.985713 34 H 4.288819 4.218106 3.694710 5.776324 13.126710 35 H 6.709887 5.589179 6.047302 7.770280 14.335009 36 H 6.271195 4.753092 4.175312 2.554626 9.727240 37 H 9.151553 8.847935 7.635975 3.340464 7.704844 38 H 11.101563 10.530065 9.397279 4.071709 5.627869 39 H 13.375123 12.602095 11.551198 5.817840 3.488991 40 H 12.666988 11.243607 10.561830 4.854535 3.490631 41 H 10.207820 8.830733 8.120880 2.470689 5.647501 42 H 4.204933 2.497046 2.051551 4.768686 11.974231 43 H 3.976864 3.229499 2.076795 4.553967 11.811980 11 12 13 14 15 11 C 0.000000 12 C 2.087837 0.000000 13 C 3.465288 2.515982 0.000000 14 C 4.317328 3.257377 1.548529 0.000000 15 C 4.177297 3.769302 2.559699 1.561213 0.000000 16 C 4.342335 3.971409 3.595083 2.563280 1.398145 17 C 4.843416 4.975943 4.735287 3.831617 2.395633 18 C 5.236182 5.728156 5.112556 4.359173 2.797988 19 C 5.076269 5.576705 4.447272 3.867409 2.436095 20 C 4.530230 4.651096 3.164406 2.587426 1.395672 21 C 5.668581 4.636956 2.491554 1.477914 2.425343 22 C 6.823805 5.508052 3.561733 2.565504 3.611155 23 C 8.800722 7.151349 5.611535 4.719496 5.831989 24 C 9.009933 7.587882 5.665912 4.785484 5.753641 25 C 10.375041 9.013209 6.986698 6.156557 7.031424 26 C 11.474876 9.971851 8.098570 7.285770 8.237036 27 C 12.743172 11.296234 9.336191 8.547229 9.434990 28 C 13.015242 11.743013 9.601087 8.834391 9.590422 29 C 12.063336 10.948247 8.690105 7.935824 8.583584 30 C 10.719593 9.578804 7.349132 6.562361 7.252076 31 C 14.389900 13.151340 10.974270 10.229600 10.945272 32 H 1.081798 3.132219 4.453057 5.275234 4.930759 33 H 3.148349 1.080321 2.845127 3.365939 4.163961 34 H 4.492339 3.748384 3.837034 2.795554 2.181924 35 H 6.023806 6.685449 6.188050 5.444693 3.883784 36 H 5.948404 5.246136 2.894776 2.195321 2.668203 37 H 9.624119 7.866188 6.522155 5.665028 6.794357 38 H 11.440979 9.800241 8.136709 7.328696 8.372699 39 H 13.606053 12.075836 10.213105 9.432413 10.365172 40 H 12.460444 11.494901 9.148097 8.433499 8.958678 41 H 10.022706 9.044928 6.721753 5.956036 6.519711 42 H 3.744509 3.331838 1.087848 2.177625 2.830258 43 H 4.104157 2.765106 1.092657 2.153864 3.491979 16 17 18 19 20 16 C 0.000000 17 C 1.386506 0.000000 18 C 2.432971 1.395589 0.000000 19 C 2.810638 2.400789 1.386076 0.000000 20 C 2.394682 2.719234 2.365895 1.369846 0.000000 21 C 3.543247 4.671761 4.971081 4.270172 2.993885 22 C 4.485102 5.651012 6.070873 5.482407 4.286168 23 C 6.419650 7.608036 8.207260 7.781696 6.649609 24 C 6.533086 7.612045 7.979324 7.384522 6.296385 25 C 7.839852 8.829203 9.077690 8.421919 7.413859 26 C 8.956508 9.983297 10.326451 9.740725 8.722375 27 C 10.183503 11.146994 11.399928 10.769948 9.809617 28 C 10.424552 11.285788 11.368323 10.644014 9.767991 29 C 9.489495 10.285519 10.252610 9.456506 8.624616 30 C 8.163585 9.016864 9.051151 8.273601 7.372238 31 C 11.784877 12.598041 12.619921 11.875787 11.053101 32 H 4.998084 5.239511 5.485091 5.395158 5.087928 33 H 4.299531 5.448327 6.347996 6.247827 5.236562 34 H 1.083704 2.130095 3.399110 3.892856 3.398311 35 H 3.395599 2.136018 1.090413 2.177579 3.374608 36 H 3.943674 4.850908 4.838736 3.897805 2.687619 37 H 7.276927 8.471589 9.150042 8.795827 7.678251 38 H 8.997370 10.093628 10.574843 10.078135 9.014767 39 H 11.062667 12.050939 12.364859 11.777766 10.805187 40 H 9.909212 10.606884 10.433804 9.572764 8.834371 41 H 7.502468 8.286243 8.205840 7.354040 6.494104 42 H 4.065153 5.016974 5.096360 4.180896 2.926856 43 H 4.458374 5.692110 6.154497 5.497780 4.180010 21 22 23 24 25 21 C 0.000000 22 C 1.380395 0.000000 23 C 3.784630 2.420004 0.000000 24 C 3.523717 2.221571 1.406614 0.000000 25 C 4.803756 3.604217 2.555894 1.470442 0.000000 26 C 6.018581 4.725888 3.018854 2.506289 1.400872 27 C 7.218148 5.984019 4.403465 3.774912 2.420032 28 C 7.414156 6.329602 5.216293 4.261918 2.791698 29 C 6.473351 5.549776 4.971394 3.755005 2.420581 30 C 5.107165 4.166106 3.797046 2.476935 1.401679 31 C 8.794505 7.743787 6.620518 5.691566 4.221370 32 H 6.597265 7.804612 9.839656 10.003807 11.349721 33 H 4.646219 5.268935 6.598304 7.208666 8.653195 34 H 3.875604 4.592235 6.228369 6.572782 7.942378 35 H 6.007802 7.065805 9.149660 8.889585 9.926803 36 H 1.085387 2.089516 4.454889 3.865491 4.925968 37 H 4.831429 3.483369 1.081875 2.240823 2.942851 38 H 6.199986 4.839810 2.712724 2.746202 2.167442 39 H 8.152188 6.871928 5.056700 4.651276 3.403702 40 H 6.956791 6.193291 5.917328 4.623327 3.404925 41 H 4.480083 3.780110 4.072340 2.667691 2.149601 42 H 2.692567 3.885844 6.084198 5.895830 7.091942 43 H 2.769440 3.482566 5.199865 5.378436 6.693192 26 27 28 29 30 26 C 0.000000 27 C 1.385640 0.000000 28 C 2.409245 1.400732 0.000000 29 C 2.792307 2.429534 1.401634 0.000000 30 C 2.418155 2.791037 2.408381 1.384517 0.000000 31 C 3.715441 2.449508 1.429673 2.451114 3.715164 32 H 12.481447 13.733578 13.957216 12.961361 11.631541 33 H 9.497331 10.849487 11.412322 10.728206 9.360247 34 H 8.942908 10.224620 10.606227 9.785377 8.440538 35 H 11.171720 12.199493 12.114784 10.982272 9.835446 36 H 6.251065 7.324520 7.314880 6.225490 4.925664 37 H 2.884273 4.217068 5.265269 5.306456 4.318485 38 H 1.084470 2.129037 3.384483 3.876649 3.409066 39 H 2.147257 1.084312 2.158330 3.411535 3.875335 40 H 3.876782 3.411337 2.158940 1.084490 2.147325 41 H 3.397206 3.875108 3.394871 2.145407 1.084134 42 H 8.290219 9.442124 9.556230 8.542704 7.255465 43 H 7.694983 8.946678 9.309996 8.507294 7.182924 31 32 33 34 35 31 C 0.000000 32 H 15.318156 0.000000 33 H 12.830970 4.164551 0.000000 34 H 11.992895 5.220383 3.850656 0.000000 35 H 13.323061 6.123810 7.328434 4.260346 0.000000 36 H 8.632835 6.782625 5.425344 4.512538 5.823442 37 H 6.596613 10.678584 7.206994 6.975725 10.076675 38 H 4.576618 12.477393 9.221965 8.854161 11.448581 39 H 2.672351 14.615725 11.562907 11.035029 13.165738 40 H 2.674091 13.308359 11.361721 10.305481 11.105240 41 H 4.593575 10.888618 8.938546 7.894474 8.976410 42 H 10.880234 4.587100 3.829155 4.540609 6.135047 43 H 10.684890 5.131929 2.757967 4.518991 7.237534 36 37 38 39 40 36 H 0.000000 37 H 5.533660 0.000000 38 H 6.604762 2.211669 0.000000 39 H 8.324793 4.658180 2.450803 0.000000 40 H 6.551338 6.331983 4.961087 4.306163 0.000000 41 H 4.119048 4.803764 4.303239 4.959417 2.478234 42 H 2.668202 7.058460 8.458824 10.372538 8.884960 43 H 3.314157 6.028268 7.651487 9.765102 9.043763 41 42 43 41 H 0.000000 42 H 6.521724 0.000000 43 H 6.677579 1.782833 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169844 0.0584923 0.0553583 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6112707204 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= 0.003647 -0.002153 0.001289 Rot= 1.000000 0.000038 -0.000010 -0.000135 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3206 1053. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 1707 222. Error on total polarization charges = 0.01018 SCF Done: E(RPBE1PBE) = -1753.10334318 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 0.000012951 -0.000003574 -0.000015976 2 9 -0.000003463 0.000006937 0.000012636 3 9 0.000007866 0.000023782 0.000011649 4 8 -0.000010178 0.000021317 -0.000012550 5 1 0.000006486 -0.000000502 0.000015465 6 7 0.000001440 -0.000008649 0.000020693 7 7 0.000009992 0.000008350 0.000010295 8 7 -0.000013690 0.000009402 0.000003079 9 7 -0.000005668 -0.000014755 -0.000013028 10 7 -0.000003791 0.000002556 0.000007867 11 6 -0.000012646 -0.000014771 0.000003418 12 6 0.000008616 -0.000006182 -0.000035968 13 6 0.000014389 -0.000001872 -0.000015666 14 6 0.000054848 -0.000024410 0.000007026 15 6 -0.000032754 0.000029806 -0.000020018 16 6 -0.000012703 -0.000006096 0.000002828 17 6 0.000012217 -0.000030540 -0.000005366 18 6 0.000001292 0.000032294 0.000004576 19 6 0.000010688 -0.000013535 0.000003498 20 6 -0.000033563 -0.000017059 -0.000017006 21 6 -0.000021461 0.000007616 0.000006103 22 6 -0.000015648 0.000021409 0.000001406 23 6 -0.000012629 0.000015622 0.000032346 24 6 0.000012599 -0.000021608 -0.000020105 25 6 -0.000000088 -0.000012032 0.000008694 26 6 -0.000004661 0.000001999 0.000007608 27 6 0.000003907 -0.000013304 -0.000001955 28 6 -0.000007751 0.000011415 0.000017572 29 6 0.000003568 -0.000001642 -0.000010059 30 6 0.000004206 0.000014051 0.000010705 31 6 0.000017886 -0.000007075 -0.000017425 32 1 -0.000004076 0.000000633 0.000003857 33 1 -0.000000948 0.000001616 -0.000005316 34 1 0.000006167 0.000005340 0.000005553 35 1 0.000004501 -0.000002600 0.000004152 36 1 0.000007618 -0.000007256 -0.000007007 37 1 0.000005318 0.000003272 -0.000002052 38 1 -0.000002071 0.000005747 0.000002416 39 1 0.000001644 0.000002537 -0.000000513 40 1 0.000002743 -0.000000948 0.000000423 41 1 0.000001875 -0.000003397 0.000000506 42 1 -0.000005971 -0.000012537 -0.000002691 43 1 -0.000009057 -0.000001359 -0.000001670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054848 RMS 0.000013434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031116 RMS 0.000008440 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= -1.09D-07 DEPred=-8.92D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 7.79D-03 DXMaxT set to 1.43D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00095 0.00248 0.00835 0.01082 0.01181 Eigenvalues --- 0.01214 0.01480 0.01566 0.01732 0.01794 Eigenvalues --- 0.01809 0.01864 0.02034 0.02054 0.02074 Eigenvalues --- 0.02077 0.02138 0.02143 0.02145 0.02175 Eigenvalues --- 0.02181 0.02181 0.02209 0.02213 0.02215 Eigenvalues --- 0.02261 0.02301 0.02304 0.02405 0.02461 Eigenvalues --- 0.02479 0.02530 0.02555 0.03724 0.04530 Eigenvalues --- 0.05515 0.06043 0.06568 0.06856 0.07507 Eigenvalues --- 0.08501 0.08727 0.09410 0.11761 0.12883 Eigenvalues --- 0.15800 0.15928 0.15966 0.16000 0.16001 Eigenvalues --- 0.16002 0.16004 0.16016 0.16063 0.16226 Eigenvalues --- 0.16512 0.17946 0.20946 0.22039 0.22195 Eigenvalues --- 0.22714 0.23005 0.23517 0.23598 0.23773 Eigenvalues --- 0.23882 0.24041 0.24664 0.24894 0.24966 Eigenvalues --- 0.25009 0.25099 0.25277 0.25866 0.27404 Eigenvalues --- 0.27528 0.28222 0.31487 0.32715 0.34351 Eigenvalues --- 0.34538 0.34839 0.34959 0.35265 0.35330 Eigenvalues --- 0.35369 0.35405 0.35443 0.35535 0.35749 Eigenvalues --- 0.35801 0.35880 0.36263 0.38222 0.39200 Eigenvalues --- 0.40097 0.41343 0.41626 0.41853 0.42471 Eigenvalues --- 0.43451 0.44478 0.45343 0.45603 0.46256 Eigenvalues --- 0.46677 0.46869 0.47005 0.47396 0.48391 Eigenvalues --- 0.49173 0.49888 0.51696 0.52325 0.53782 Eigenvalues --- 0.54014 0.54512 0.55456 0.57235 0.59791 Eigenvalues --- 0.62945 0.68643 1.27326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.80394998D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.82306 0.08482 -0.90789 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00324769 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000643 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 3.34339 0.00000 -0.00015 0.00002 -0.00013 3.34326 R2 3.17556 0.00002 0.00000 0.00005 0.00005 3.17561 R3 2.54593 -0.00001 0.00003 -0.00001 0.00002 2.54595 R4 2.59647 0.00002 -0.00009 -0.00000 -0.00009 2.59638 R5 1.82656 -0.00001 0.00004 -0.00002 0.00002 1.82657 R6 2.65767 -0.00002 -0.00009 -0.00004 -0.00013 2.65753 R7 2.56697 -0.00000 -0.00004 0.00000 -0.00004 2.56693 R8 2.49479 -0.00003 0.00004 -0.00002 0.00002 2.49481 R9 2.55210 -0.00001 -0.00002 -0.00000 -0.00002 2.55209 R10 2.49431 0.00000 0.00002 0.00000 0.00002 2.49433 R11 2.54304 0.00002 -0.00002 0.00001 -0.00001 2.54303 R12 2.72196 -0.00000 0.00002 0.00000 0.00003 2.72199 R13 2.53641 -0.00001 0.00004 -0.00003 0.00001 2.53642 R14 2.52390 0.00001 -0.00004 0.00004 0.00000 2.52391 R15 2.19595 0.00001 -0.00002 0.00001 -0.00001 2.19594 R16 2.04430 -0.00000 0.00001 -0.00001 0.00000 2.04431 R17 2.04151 -0.00000 0.00001 -0.00001 0.00000 2.04151 R18 2.92630 0.00000 0.00002 -0.00002 0.00001 2.92630 R19 2.05573 -0.00001 0.00003 -0.00003 -0.00000 2.05573 R20 2.06482 -0.00000 0.00002 -0.00001 0.00001 2.06483 R21 2.95027 0.00003 0.00002 0.00013 0.00015 2.95041 R22 2.79285 0.00001 -0.00006 -0.00000 -0.00006 2.79279 R23 2.64211 -0.00001 0.00008 -0.00003 0.00004 2.64216 R24 2.63744 0.00000 -0.00001 0.00000 -0.00001 2.63743 R25 2.62012 -0.00001 0.00001 -0.00002 -0.00001 2.62011 R26 2.04790 -0.00001 0.00003 -0.00002 0.00001 2.04792 R27 2.63728 0.00002 -0.00007 0.00005 -0.00002 2.63726 R28 2.61930 -0.00001 0.00002 -0.00004 -0.00002 2.61929 R29 2.06058 -0.00001 0.00002 -0.00002 0.00000 2.06058 R30 2.58863 -0.00002 0.00010 -0.00004 0.00006 2.58870 R31 2.60857 0.00001 -0.00000 0.00004 0.00004 2.60860 R32 2.05108 -0.00001 0.00002 -0.00002 0.00001 2.05109 R33 2.65811 -0.00002 0.00011 -0.00007 0.00004 2.65815 R34 2.04445 -0.00000 0.00002 -0.00001 0.00000 2.04445 R35 2.77873 0.00002 -0.00002 0.00004 0.00002 2.77875 R36 2.64726 0.00001 -0.00000 0.00001 0.00001 2.64727 R37 2.64879 0.00001 0.00000 0.00001 0.00001 2.64880 R38 2.61848 -0.00000 -0.00002 0.00000 -0.00002 2.61846 R39 2.04935 -0.00001 -0.00000 -0.00001 -0.00002 2.04933 R40 2.64700 0.00001 -0.00002 0.00001 -0.00001 2.64699 R41 2.04905 -0.00000 0.00002 -0.00001 0.00001 2.04906 R42 2.64870 0.00000 -0.00003 0.00001 -0.00002 2.64869 R43 2.70169 -0.00001 0.00005 -0.00003 0.00002 2.70171 R44 2.61636 -0.00001 0.00001 -0.00001 0.00000 2.61636 R45 2.04939 -0.00000 0.00001 -0.00001 0.00001 2.04940 R46 2.04872 -0.00000 -0.00000 -0.00000 -0.00001 2.04871 A1 1.55437 0.00000 0.00002 0.00001 0.00004 1.55441 A2 1.90748 0.00000 0.00000 0.00002 0.00002 1.90751 A3 1.78744 -0.00001 -0.00001 0.00000 -0.00001 1.78743 A4 1.78576 -0.00001 -0.00004 0.00001 -0.00002 1.78573 A5 1.91620 -0.00000 0.00004 -0.00002 0.00002 1.91622 A6 2.11317 -0.00001 0.00000 -0.00000 0.00000 2.11317 A7 2.25304 0.00001 -0.00005 0.00002 -0.00002 2.25302 A8 1.95687 0.00001 -0.00000 0.00002 0.00002 1.95689 A9 2.01027 0.00001 0.00004 -0.00001 0.00002 2.01030 A10 2.15148 -0.00000 -0.00003 0.00002 -0.00001 2.15147 A11 2.12141 -0.00001 -0.00001 -0.00001 -0.00002 2.12139 A12 1.92508 0.00001 -0.00002 0.00001 -0.00001 1.92507 A13 2.21699 -0.00001 -0.00005 0.00000 -0.00005 2.21694 A14 2.14112 -0.00000 0.00007 -0.00001 0.00006 2.14117 A15 1.95331 0.00001 -0.00005 0.00005 -0.00001 1.95330 A16 1.87901 -0.00000 -0.00001 0.00000 -0.00000 1.87901 A17 1.90901 -0.00000 -0.00004 0.00001 -0.00003 1.90898 A18 1.92251 -0.00000 0.00000 -0.00000 -0.00000 1.92251 A19 1.88544 -0.00001 0.00008 -0.00006 0.00002 1.88546 A20 1.91454 0.00000 0.00002 -0.00000 0.00002 1.91456 A21 1.83690 -0.00001 0.00016 -0.00007 0.00010 1.83700 A22 1.95727 0.00000 0.00013 -0.00011 0.00002 1.95730 A23 1.95658 -0.00001 0.00012 -0.00002 0.00010 1.95668 A24 1.93376 0.00001 -0.00011 0.00010 -0.00002 1.93375 A25 1.93389 0.00002 -0.00009 0.00018 0.00008 1.93398 A26 1.84750 -0.00002 -0.00021 -0.00007 -0.00028 1.84722 A27 2.09318 -0.00003 0.00009 -0.00014 -0.00005 2.09313 A28 2.12935 0.00002 -0.00008 0.00010 0.00002 2.12937 A29 2.05937 0.00001 -0.00001 0.00004 0.00003 2.05940 A30 2.07170 -0.00000 -0.00005 0.00001 -0.00003 2.07167 A31 2.13934 -0.00001 0.00025 -0.00009 0.00016 2.13950 A32 2.07071 0.00001 -0.00021 0.00008 -0.00013 2.07058 A33 2.06335 0.00000 -0.00003 0.00001 -0.00001 2.06334 A34 2.08994 -0.00000 -0.00003 0.00001 -0.00002 2.08992 A35 2.12885 -0.00000 0.00006 -0.00003 0.00003 2.12888 A36 2.08265 -0.00000 0.00001 -0.00003 -0.00002 2.08264 A37 2.05839 0.00000 0.00006 0.00000 0.00006 2.05845 A38 2.14097 0.00000 -0.00007 0.00002 -0.00005 2.14092 A39 2.06456 0.00000 -0.00005 0.00008 0.00003 2.06459 A40 2.04277 0.00002 -0.00004 0.00010 0.00006 2.04283 A41 2.08444 -0.00002 0.00002 -0.00003 -0.00001 2.08443 A42 2.15540 -0.00000 0.00002 -0.00007 -0.00005 2.15535 A43 2.22784 -0.00002 0.00003 -0.00001 0.00002 2.22786 A44 2.04226 0.00000 0.00006 -0.00003 0.00004 2.04230 A45 2.01308 0.00002 -0.00010 0.00004 -0.00006 2.01301 A46 1.96811 -0.00001 0.00003 -0.00003 0.00000 1.96812 A47 2.19035 -0.00001 0.00009 -0.00003 0.00006 2.19041 A48 2.12339 0.00002 -0.00010 0.00005 -0.00005 2.12334 A49 1.95061 -0.00000 -0.00003 -0.00001 -0.00004 1.95057 A50 2.09917 0.00000 -0.00009 -0.00001 -0.00010 2.09907 A51 2.23338 0.00000 0.00012 0.00002 0.00014 2.23353 A52 1.99478 0.00000 -0.00003 0.00001 -0.00002 1.99476 A53 2.10104 0.00000 -0.00009 0.00000 -0.00008 2.10096 A54 2.18732 -0.00000 0.00012 -0.00001 0.00011 2.18742 A55 2.12179 0.00001 0.00003 0.00003 0.00006 2.12184 A56 2.07967 -0.00001 0.00001 -0.00002 -0.00001 2.07966 A57 2.08173 -0.00001 -0.00004 -0.00001 -0.00005 2.08168 A58 2.10424 0.00000 0.00002 0.00001 0.00003 2.10427 A59 2.10970 -0.00000 0.00003 -0.00000 0.00003 2.10973 A60 2.06923 -0.00000 -0.00005 -0.00001 -0.00006 2.06917 A61 2.08890 -0.00000 0.00001 -0.00001 0.00001 2.08891 A62 2.09921 0.00000 -0.00001 0.00001 -0.00000 2.09921 A63 2.09507 -0.00000 -0.00000 -0.00000 -0.00001 2.09507 A64 2.09813 -0.00000 -0.00002 -0.00000 -0.00002 2.09811 A65 2.09194 -0.00000 0.00002 -0.00000 0.00002 2.09196 A66 2.09311 0.00000 0.00000 0.00001 0.00001 2.09312 A67 2.08794 0.00000 0.00002 0.00000 0.00002 2.08795 A68 2.09450 -0.00000 -0.00001 0.00000 -0.00001 2.09448 A69 2.10075 -0.00000 -0.00000 -0.00000 -0.00001 2.10075 A70 2.10543 0.00000 0.00001 0.00001 0.00002 2.10545 A71 2.07969 -0.00000 0.00002 -0.00002 0.00001 2.07969 A72 2.09807 0.00000 -0.00003 0.00001 -0.00002 2.09804 A73 3.14192 -0.00000 0.00004 -0.00004 -0.00001 3.14191 A74 3.14142 -0.00001 -0.00028 0.00026 -0.00001 3.14140 D1 -0.00638 0.00000 0.00013 -0.00002 0.00010 -0.00628 D2 3.08036 -0.00000 0.00049 -0.00019 0.00031 3.08066 D3 0.00152 -0.00000 0.00001 0.00002 0.00003 0.00155 D4 3.13595 0.00000 0.00026 0.00007 0.00033 3.13629 D5 -2.86351 -0.00001 0.00127 -0.00058 0.00069 -2.86283 D6 -0.75959 0.00000 0.00131 -0.00057 0.00074 -0.75885 D7 1.31598 -0.00002 0.00121 -0.00074 0.00047 1.31645 D8 0.00204 0.00001 -0.00016 0.00020 0.00003 0.00208 D9 3.13605 0.00000 -0.00001 -0.00000 -0.00002 3.13603 D10 -0.00501 -0.00000 0.00008 -0.00007 0.00001 -0.00500 D11 3.13812 -0.00000 0.00000 -0.00003 -0.00003 3.13810 D12 -0.00475 0.00000 -0.00011 0.00017 0.00006 -0.00470 D13 -3.10792 0.00000 0.00008 0.00004 0.00012 -3.10781 D14 0.00166 -0.00001 0.00017 -0.00023 -0.00006 0.00161 D15 -3.13249 -0.00000 0.00003 -0.00003 -0.00001 -3.13249 D16 0.00647 -0.00000 0.00002 -0.00006 -0.00004 0.00643 D17 -3.13658 -0.00000 0.00009 -0.00010 -0.00001 -3.13658 D18 3.10567 0.00000 -0.00019 0.00008 -0.00011 3.10556 D19 -0.03738 0.00000 -0.00012 0.00005 -0.00007 -0.03746 D20 1.78147 0.00000 0.00018 0.00008 0.00025 1.78172 D21 -0.33360 0.00000 0.00021 0.00005 0.00026 -0.33334 D22 -2.41293 -0.00000 0.00021 0.00004 0.00025 -2.41268 D23 -1.31354 0.00000 0.00041 -0.00009 0.00033 -1.31321 D24 2.85458 -0.00000 0.00045 -0.00011 0.00033 2.85491 D25 0.77525 -0.00000 0.00045 -0.00012 0.00033 0.77557 D26 0.00964 -0.00000 -0.00023 0.00002 -0.00021 0.00943 D27 -3.07949 0.00000 -0.00058 0.00018 -0.00041 -3.07989 D28 -0.00860 -0.00000 0.00024 -0.00001 0.00023 -0.00837 D29 -3.14036 0.00000 0.00008 -0.00000 0.00008 -3.14028 D30 1.14865 0.00000 0.00010 -0.00019 -0.00009 1.14857 D31 -0.97067 -0.00000 -0.00010 -0.00007 -0.00017 -0.97083 D32 -3.01598 -0.00000 0.00029 -0.00015 0.00013 -3.01584 D33 -3.04480 0.00000 0.00005 -0.00015 -0.00010 -3.04490 D34 1.11907 0.00000 -0.00014 -0.00004 -0.00018 1.11889 D35 -0.92624 0.00000 0.00024 -0.00012 0.00012 -0.92612 D36 -0.95391 0.00000 0.00013 -0.00019 -0.00006 -0.95397 D37 -3.07323 -0.00000 -0.00006 -0.00007 -0.00014 -3.07337 D38 1.16464 -0.00000 0.00032 -0.00016 0.00016 1.16481 D39 -0.04289 -0.00000 0.00017 0.00001 0.00018 -0.04271 D40 -3.12876 -0.00001 0.00015 -0.00008 0.00007 -3.12869 D41 2.00394 -0.00001 0.00039 -0.00008 0.00031 2.00425 D42 -1.08192 -0.00001 0.00036 -0.00017 0.00019 -1.08173 D43 -2.18161 0.00001 0.00009 0.00015 0.00023 -2.18138 D44 1.01571 0.00001 0.00006 0.00006 0.00012 1.01583 D45 0.10268 0.00000 -0.00105 0.00008 -0.00097 0.10171 D46 -3.03332 0.00000 -0.00067 0.00010 -0.00057 -3.03389 D47 -1.94379 0.00001 -0.00127 0.00006 -0.00121 -1.94500 D48 1.20339 0.00001 -0.00089 0.00008 -0.00081 1.20258 D49 2.24184 -0.00001 -0.00096 -0.00011 -0.00107 2.24078 D50 -0.89416 -0.00001 -0.00058 -0.00009 -0.00067 -0.89483 D51 -3.11016 0.00000 -0.00011 0.00007 -0.00005 -3.11021 D52 -0.02696 0.00000 -0.00019 0.00005 -0.00014 -0.02710 D53 -0.02209 0.00000 -0.00009 0.00016 0.00006 -0.02202 D54 3.06111 0.00000 -0.00017 0.00014 -0.00003 3.06109 D55 0.05247 -0.00000 0.00019 -0.00010 0.00009 0.05256 D56 -3.12596 -0.00001 0.00019 -0.00010 0.00009 -3.12587 D57 -3.03443 -0.00000 0.00016 -0.00019 -0.00002 -3.03445 D58 0.07033 -0.00001 0.00016 -0.00018 -0.00002 0.07031 D59 3.13764 0.00000 -0.00007 0.00006 -0.00001 3.13763 D60 -0.05315 -0.00000 -0.00002 -0.00006 -0.00008 -0.05323 D61 0.05211 0.00001 -0.00002 0.00008 0.00007 0.05218 D62 -3.13868 0.00000 0.00004 -0.00004 0.00000 -3.13868 D63 -3.10783 -0.00001 0.00013 -0.00016 -0.00003 -3.10786 D64 0.08432 -0.00000 0.00016 -0.00008 0.00008 0.08440 D65 0.08370 -0.00000 0.00007 -0.00003 0.00004 0.08373 D66 -3.00735 0.00000 0.00011 0.00004 0.00015 -3.00720 D67 -0.03613 0.00000 -0.00000 0.00002 0.00002 -0.03611 D68 3.05241 -0.00000 -0.00004 -0.00006 -0.00010 3.05231 D69 3.06328 0.00000 -0.00012 0.00010 -0.00002 3.06326 D70 -0.04064 0.00000 -0.00012 0.00009 -0.00002 -0.04067 D71 0.08007 0.00001 0.00030 0.00027 0.00057 0.08064 D72 -3.12095 0.00000 0.00070 0.00009 0.00079 -3.12016 D73 -3.06703 0.00001 -0.00007 0.00025 0.00017 -3.06686 D74 0.01513 0.00000 0.00033 0.00007 0.00040 0.01553 D75 0.00365 0.00000 -0.00014 -0.00001 -0.00015 0.00350 D76 3.13485 0.00000 0.00002 -0.00002 0.00001 3.13486 D77 -3.13009 -0.00000 -0.00042 -0.00007 -0.00049 -3.13058 D78 0.00111 -0.00000 -0.00026 -0.00007 -0.00033 0.00078 D79 -3.07519 -0.00001 -0.00426 -0.00016 -0.00442 -3.07960 D80 0.06666 -0.00001 -0.00407 -0.00018 -0.00424 0.06242 D81 0.07739 -0.00001 -0.00443 -0.00015 -0.00458 0.07281 D82 -3.06394 -0.00001 -0.00424 -0.00018 -0.00441 -3.06836 D83 -3.13866 -0.00000 0.00006 -0.00002 0.00004 -3.13862 D84 0.00851 -0.00000 -0.00026 -0.00003 -0.00029 0.00822 D85 0.00268 -0.00000 -0.00013 0.00000 -0.00013 0.00254 D86 -3.13334 -0.00000 -0.00046 -0.00000 -0.00046 -3.13380 D87 3.13891 0.00000 -0.00006 0.00002 -0.00004 3.13887 D88 -0.00130 -0.00000 -0.00009 0.00002 -0.00007 -0.00137 D89 -0.00243 0.00000 0.00012 -0.00000 0.00012 -0.00230 D90 3.14055 0.00000 0.00010 -0.00000 0.00009 3.14064 D91 -0.00091 -0.00000 0.00006 0.00000 0.00006 -0.00085 D92 -3.14080 -0.00000 -0.00004 -0.00001 -0.00005 -3.14085 D93 3.13524 0.00000 0.00037 0.00001 0.00038 3.13562 D94 -0.00465 0.00000 0.00027 -0.00000 0.00027 -0.00438 D95 -0.00115 0.00000 0.00003 -0.00000 0.00002 -0.00112 D96 3.14093 0.00000 -0.00004 -0.00000 -0.00004 3.14089 D97 3.13875 0.00000 0.00013 0.00000 0.00013 3.13888 D98 -0.00236 0.00000 0.00006 0.00001 0.00007 -0.00229 D99 0.00139 -0.00000 -0.00003 0.00000 -0.00003 0.00136 D100 -3.14102 0.00000 -0.00001 0.00001 -0.00000 -3.14103 D101 -3.14068 -0.00000 0.00003 0.00000 0.00003 -3.14065 D102 0.00009 -0.00000 0.00006 0.00000 0.00006 0.00015 D103 0.00041 0.00000 -0.00004 0.00000 -0.00004 0.00037 D104 3.14061 0.00000 -0.00001 0.00000 -0.00001 3.14060 D105 -3.14036 -0.00000 -0.00007 -0.00000 -0.00007 -3.14043 D106 -0.00016 -0.00000 -0.00004 0.00000 -0.00004 -0.00020 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.019858 0.000006 NO RMS Displacement 0.003248 0.000004 NO Predicted change in Energy=-8.515526D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.193091 5.357910 7.721187 2 9 0 -0.344405 7.423160 1.461243 3 9 0 2.951746 10.149465 4.815729 4 8 0 2.724041 5.926111 5.047311 5 1 0 1.779359 5.734214 4.976384 6 7 0 5.158447 6.084649 1.635993 7 7 0 4.908019 8.147108 2.528587 8 7 0 4.744857 7.196737 3.474127 9 7 0 1.880681 7.728703 8.746370 10 7 0 -0.098600 9.144147 15.945857 11 6 0 5.154410 7.429962 1.448196 12 6 0 4.892517 5.977215 2.924660 13 6 0 4.411174 7.547263 4.830807 14 6 0 2.910277 7.317287 5.134727 15 6 0 2.013789 8.095929 4.120992 16 6 0 1.194875 7.393732 3.231511 17 6 0 0.437735 8.109653 2.316864 18 6 0 0.422741 9.505064 2.301196 19 6 0 1.260478 10.202629 3.157221 20 6 0 2.045928 9.487740 4.022420 21 6 0 2.558580 7.842719 6.470528 22 6 0 2.201848 7.122399 7.592769 23 6 0 1.763918 5.505412 9.339209 24 6 0 1.640724 6.852397 9.725309 25 6 0 1.270498 7.321416 11.068881 26 6 0 1.084968 6.428464 12.132210 27 6 0 0.732738 6.893053 13.389216 28 6 0 0.561874 8.267552 13.598006 29 6 0 0.747340 9.169853 12.541593 30 6 0 1.098938 8.694957 11.289497 31 6 0 0.197627 8.750927 14.893254 32 1 0 5.344707 7.896091 0.490698 33 1 0 4.799402 5.064939 3.495780 34 1 0 1.168411 6.311022 3.193226 35 1 0 -0.290373 10.000981 1.642002 36 1 0 2.573778 8.920731 6.595946 37 1 0 1.611319 4.622523 9.945575 38 1 0 1.217955 5.361297 11.992485 39 1 0 0.591002 6.197747 14.209095 40 1 0 0.614686 10.233395 12.707141 41 1 0 1.243856 9.384434 10.465506 42 1 0 4.666088 8.595203 4.973120 43 1 0 4.993961 6.929808 5.518571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.063359 0.000000 3 F 5.654754 5.435984 0.000000 4 O 2.784668 4.951403 4.235823 0.000000 5 H 2.801200 4.440622 4.571077 0.966581 0.000000 6 N 6.808162 5.665997 5.612752 4.193871 4.764373 7 N 6.489495 5.408445 3.614894 4.005815 4.647825 8 N 5.284914 5.477550 3.705907 2.858863 3.631794 9 N 2.601781 7.623479 4.738904 4.200433 4.266269 10 N 9.339842 14.588566 11.584258 11.709029 11.639747 11 C 7.239698 5.498835 4.856718 4.595856 5.168621 12 C 5.538692 5.626517 4.974978 3.034888 3.736358 13 C 4.250584 5.829656 2.983557 2.349772 3.199186 14 C 3.323145 4.909037 2.850388 1.406306 1.951965 15 C 4.526621 3.617728 2.362083 2.463866 2.522766 16 C 5.029731 2.346081 3.631860 2.790947 2.477943 17 C 6.313483 1.347257 4.089671 4.177366 3.809949 18 C 7.050484 2.372416 3.624085 5.064191 4.818334 19 C 6.720927 3.630075 2.369359 4.899292 4.852352 20 C 5.545992 4.066424 1.373945 3.767683 3.882018 21 C 2.805710 5.804850 2.866011 2.392971 2.699156 22 C 1.769178 6.646012 4.175815 2.860620 2.991827 23 C 1.680459 8.377657 6.590906 4.418056 4.368849 24 C 2.560294 8.518291 6.057508 4.890321 4.880762 25 C 3.989184 9.742944 7.065859 6.349722 6.316381 26 C 4.672381 10.812125 8.417933 7.289356 7.222881 27 C 6.051103 11.988235 9.435724 8.630622 8.556522 28 C 6.757506 12.199810 9.294164 9.125333 9.068211 29 C 6.313273 11.270182 8.093703 8.401992 8.372638 30 C 5.006585 10.014753 6.888989 7.019427 7.006024 31 C 8.181258 13.508356 10.540284 10.550116 10.485550 32 H 8.285832 5.790649 5.432297 5.613504 6.124279 33 H 4.973204 6.013260 5.568528 2.730566 3.429399 34 H 4.739285 2.554452 4.532819 2.450668 1.971197 35 H 8.042524 2.584716 4.539375 6.106339 5.797171 36 H 3.755634 6.092920 2.195864 3.374699 3.661690 37 H 2.413950 9.146164 7.658927 5.189459 5.094797 38 H 4.381197 10.844321 8.799910 7.129008 7.048398 39 H 6.735352 12.840730 10.460617 9.410734 9.320408 40 H 7.149927 11.631316 8.230630 9.037426 9.020183 41 H 4.964397 9.351253 5.951651 6.596043 6.613723 42 H 4.914026 6.229928 2.319368 3.301682 4.064292 43 H 3.894516 6.723351 3.876960 2.526269 3.472331 6 7 8 9 10 6 N 0.000000 7 N 2.261233 0.000000 8 N 2.187814 1.350507 0.000000 9 N 8.000258 6.928251 6.023541 0.000000 10 N 15.548931 14.355607 13.520190 7.599582 0.000000 11 C 1.358363 1.319944 2.080029 8.004368 15.514984 12 C 1.320198 2.205799 1.345716 6.784628 14.300080 13 C 3.592282 2.430408 1.440414 4.665614 12.100927 14 C 4.337603 3.386966 2.477460 3.778002 11.369754 15 C 4.484344 3.303777 2.947153 4.641842 12.057711 16 C 4.468700 3.853455 3.563711 5.567423 12.899287 17 C 5.181635 4.475452 4.552359 6.600437 13.678717 18 C 5.879510 4.691852 5.038335 6.842610 13.659386 19 C 5.870780 4.233781 4.612668 6.143578 12.904135 20 C 5.192671 3.495768 3.582392 5.043533 12.119629 21 C 5.763926 4.599066 3.765039 2.377395 9.926539 22 C 6.730645 5.832609 4.841037 1.342218 8.896831 23 C 8.437884 7.952893 6.793068 2.303935 7.768987 24 C 8.854424 8.009013 6.987953 1.335594 6.853655 25 C 10.277407 9.319331 8.352664 2.435623 5.383463 26 C 11.264191 10.478503 9.431195 3.713178 4.829045 27 C 12.584858 11.702943 10.700389 4.855111 3.506417 28 C 12.999358 11.892666 11.006222 5.056479 2.591727 29 C 12.161762 10.891168 10.104072 4.214865 3.507890 30 C 10.792750 9.568844 8.753137 2.830594 4.828826 31 C 14.403949 13.245278 12.389079 6.454595 1.162044 32 H 2.151213 2.099213 3.122460 8.954530 16.433173 33 H 2.151168 3.232185 2.132605 6.571398 13.986951 34 H 4.289126 4.218723 3.695181 5.775341 13.124844 35 H 6.710241 5.589827 6.047644 7.768447 14.330778 36 H 6.270965 4.752955 4.175104 2.554533 9.726889 37 H 9.152545 8.848878 7.637099 3.340510 7.705342 38 H 11.104397 10.532933 9.400548 4.071987 5.627826 39 H 13.377489 12.604400 11.553875 5.817943 3.489007 40 H 12.666024 11.242253 10.560689 4.854269 3.490633 41 H 10.206513 8.829029 8.119262 2.470307 5.647492 42 H 4.204963 2.497011 2.051559 4.769353 11.975163 43 H 3.976903 3.229428 2.076790 4.555155 11.813796 11 12 13 14 15 11 C 0.000000 12 C 2.087823 0.000000 13 C 3.465287 2.515977 0.000000 14 C 4.317330 3.257217 1.548532 0.000000 15 C 4.177422 3.769248 2.559752 1.561292 0.000000 16 C 4.342747 3.971553 3.595261 2.563333 1.398169 17 C 4.843923 4.976121 4.735442 3.831665 2.395623 18 C 5.236636 5.728291 5.112682 4.359254 2.797990 19 C 5.076530 5.576729 4.447330 3.867501 2.436086 20 C 4.530314 4.651014 3.164384 2.587506 1.395667 21 C 5.668556 4.636868 2.491603 1.477881 2.425125 22 C 6.824075 5.508393 3.562312 2.565507 3.610591 23 C 8.801558 7.152424 5.612737 4.719609 5.831210 24 C 9.010559 7.588736 5.666955 4.785533 5.752731 25 C 10.375651 9.014113 6.987734 6.156547 7.030328 26 C 11.476564 9.973968 8.100978 7.286050 8.235457 27 C 12.744701 11.298206 9.338375 8.547411 9.433344 28 C 13.015792 11.743953 9.602068 8.834314 9.589124 29 C 12.062875 10.948097 8.689805 7.935487 8.582757 30 C 10.719061 9.578510 7.348659 6.562021 7.251431 31 C 14.390422 13.152289 10.975228 10.229499 10.943907 32 H 1.081800 3.132208 4.453056 5.275269 4.930921 33 H 3.148327 1.080322 2.845163 3.365712 4.163824 34 H 4.492811 3.748669 3.837380 2.795728 2.182042 35 H 6.024398 6.685675 6.188195 5.444768 3.883784 36 H 5.948225 5.245872 2.894504 2.195319 2.668198 37 H 9.625002 7.867319 6.523354 5.665096 6.793548 38 H 11.443648 9.803429 8.140316 7.329304 8.370900 39 H 13.608218 12.078499 10.216027 9.432739 10.363264 40 H 12.459221 11.493991 9.146872 8.432964 8.958136 41 H 10.021192 9.043574 6.719891 5.955440 6.519655 42 H 3.744508 3.331865 1.087847 2.177627 2.830210 43 H 4.104126 2.765158 1.092662 2.153884 3.492061 16 17 18 19 20 16 C 0.000000 17 C 1.386500 0.000000 18 C 2.432981 1.395580 0.000000 19 C 2.810645 2.400762 1.386066 0.000000 20 C 2.394722 2.719252 2.365935 1.369878 0.000000 21 C 3.542952 4.671420 4.970767 4.269924 2.993683 22 C 4.484215 5.649951 6.069848 5.481613 4.285620 23 C 6.418219 7.606193 8.205462 7.780378 6.648813 24 C 6.531556 7.610054 7.977316 7.382982 6.295408 25 C 7.838068 8.826812 9.075202 8.419967 7.412615 26 C 8.953561 9.979295 10.322443 9.737841 8.720740 27 C 10.180531 11.142895 11.395739 10.766872 9.807840 28 C 10.422498 11.282930 11.365241 10.641549 9.766429 29 C 9.488546 10.284209 10.251022 9.454966 8.623439 30 C 8.162936 9.015981 9.050032 8.272430 7.371276 31 C 11.782730 12.595018 12.616629 11.873145 11.051432 32 H 4.998552 5.240121 5.485658 5.395497 5.088059 33 H 4.299504 5.448327 6.347984 6.247757 5.236424 34 H 1.083710 2.130017 3.399065 3.892863 3.398402 35 H 3.395622 2.136048 1.090414 2.177542 3.374627 36 H 3.943668 4.850883 4.838727 3.897800 2.687594 37 H 7.275416 8.469629 9.148139 8.794454 7.677434 38 H 8.993663 10.088600 10.569969 10.074830 9.013047 39 H 11.059040 12.045913 12.359802 11.774175 10.803204 40 H 9.908979 10.606576 10.433168 9.571780 8.833393 41 H 7.503065 8.287055 8.206384 7.353962 6.493640 42 H 4.065224 5.017013 5.096373 4.180847 2.926720 43 H 4.458578 5.692289 6.154632 5.497838 4.179998 21 22 23 24 25 21 C 0.000000 22 C 1.380414 0.000000 23 C 3.784683 2.420017 0.000000 24 C 3.523747 2.221595 1.406634 0.000000 25 C 4.803723 3.604216 2.555992 1.470453 0.000000 26 C 6.018828 4.726043 3.018915 2.506343 1.400876 27 C 7.218297 5.984119 4.403570 3.774958 2.420049 28 C 7.414058 6.329594 5.216481 4.261968 2.791737 29 C 6.472998 5.549641 4.971601 3.755022 2.420598 30 C 5.106792 4.165951 3.797238 2.476942 1.401684 31 C 8.794388 7.743777 6.620728 5.691626 4.221420 32 H 6.597250 7.804843 9.840404 10.004340 11.350215 33 H 4.646124 5.269322 6.599534 7.209666 8.654289 34 H 3.875484 4.591548 6.227098 6.571474 7.940860 35 H 6.007436 7.064632 9.147527 8.887213 9.923831 36 H 1.085389 2.089494 4.454859 3.865424 4.925799 37 H 4.831451 3.483361 1.081878 2.240920 2.943127 38 H 6.200544 4.840147 2.712695 2.746307 2.167458 39 H 8.152467 6.872086 5.056762 4.651325 3.403717 40 H 6.956249 6.193075 5.917560 4.623335 3.404939 41 H 4.479424 3.779837 4.072569 2.667697 2.149607 42 H 2.692592 3.886411 6.085403 5.896905 7.093015 43 H 2.769605 3.483574 5.201862 5.380226 6.695034 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.409239 1.400727 0.000000 29 C 2.792275 2.429505 1.401625 0.000000 30 C 2.418129 2.791017 2.408387 1.384518 0.000000 31 C 3.715450 2.449524 1.429683 2.451121 3.715180 32 H 12.482952 13.734922 13.957614 12.960799 11.630941 33 H 9.499692 10.851720 11.413516 10.728292 9.360154 34 H 8.940145 10.221878 10.604497 9.784794 8.440236 35 H 11.166866 12.194384 12.111033 10.980378 9.834126 36 H 6.251253 7.324577 7.314591 6.224842 4.924992 37 H 2.884413 4.217330 5.265722 5.306974 4.318956 38 H 1.084461 2.128984 3.384444 3.876609 3.409054 39 H 2.147250 1.084316 2.158327 3.411513 3.875320 40 H 3.876752 3.411311 2.158927 1.084493 2.147325 41 H 3.397190 3.875087 3.394860 2.145392 1.084131 42 H 8.292873 9.444534 9.557226 8.542165 7.254731 43 H 7.698818 8.950219 9.311833 8.507316 7.182656 31 32 33 34 35 31 C 0.000000 32 H 15.318511 0.000000 33 H 12.832196 4.164527 0.000000 34 H 11.991090 5.220876 3.850761 0.000000 35 H 13.319026 6.124557 7.328493 4.260298 0.000000 36 H 8.632511 6.782476 5.425086 4.512665 5.823389 37 H 6.597103 10.679379 7.208292 6.974340 10.074401 38 H 4.576584 12.479838 9.225432 8.850503 11.442649 39 H 2.672367 14.617677 11.565855 11.031573 13.159530 40 H 2.674087 13.307049 11.361072 10.305640 11.104524 41 H 4.593569 10.887100 8.937395 7.895418 8.977094 42 H 10.881197 4.587089 3.829239 4.540843 6.135068 43 H 10.686720 5.131883 2.758129 4.519399 7.237684 36 37 38 39 40 36 H 0.000000 37 H 5.533619 0.000000 38 H 6.605336 2.211416 0.000000 39 H 8.325027 4.658323 2.450730 0.000000 40 H 6.550407 6.332567 4.961049 4.306145 0.000000 41 H 4.117914 4.804285 4.303251 4.959400 2.478208 42 H 2.667825 7.059682 8.462816 10.375806 8.883277 43 H 3.313880 6.030274 7.657024 9.769707 9.042526 41 42 43 41 H 0.000000 42 H 6.519268 0.000000 43 H 6.675376 1.782851 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169297 0.0584972 0.0553672 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6313010299 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= 0.004487 -0.002549 0.001496 Rot= 1.000000 0.000044 -0.000012 -0.000166 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3039. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 365 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3039. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2800 1227. Error on total polarization charges = 0.01018 SCF Done: E(RPBE1PBE) = -1753.10334329 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 0.000007862 -0.000020651 -0.000009355 2 9 0.000001982 0.000008549 0.000017020 3 9 0.000024134 0.000031428 0.000023167 4 8 -0.000027205 -0.000007934 -0.000014279 5 1 0.000020985 0.000001453 0.000019437 6 7 -0.000001810 -0.000014647 0.000031971 7 7 0.000001206 0.000000395 -0.000002069 8 7 -0.000016293 0.000005842 0.000021126 9 7 -0.000001231 -0.000020946 -0.000029567 10 7 -0.000006368 0.000006629 0.000018082 11 6 -0.000002811 0.000005648 -0.000003515 12 6 0.000008327 -0.000010470 -0.000049114 13 6 0.000012957 -0.000014098 -0.000016820 14 6 0.000070422 0.000027334 -0.000009804 15 6 -0.000030724 0.000002929 -0.000012229 16 6 -0.000011933 0.000008731 -0.000001805 17 6 0.000000031 -0.000047085 -0.000018067 18 6 0.000005213 0.000047578 0.000013151 19 6 0.000025242 -0.000016975 0.000017770 20 6 -0.000063084 -0.000016343 -0.000049845 21 6 -0.000030705 -0.000001777 0.000021411 22 6 -0.000016107 0.000047407 0.000013786 23 6 -0.000009416 0.000030534 0.000023149 24 6 0.000012877 -0.000034818 -0.000016915 25 6 -0.000003196 -0.000014229 0.000014142 26 6 -0.000000721 -0.000002277 -0.000000701 27 6 0.000001837 -0.000015217 0.000007604 28 6 -0.000009669 0.000014034 0.000025909 29 6 0.000003478 0.000006359 -0.000013111 30 6 0.000003319 0.000013658 0.000011456 31 6 0.000022224 -0.000015187 -0.000035610 32 1 -0.000004200 0.000000640 0.000004268 33 1 -0.000001306 0.000006016 -0.000001194 34 1 0.000011332 0.000007270 0.000014804 35 1 0.000004142 -0.000008795 0.000002837 36 1 0.000005510 -0.000008102 -0.000012964 37 1 0.000006108 0.000004048 -0.000002235 38 1 -0.000002227 0.000008529 0.000003786 39 1 0.000001882 0.000004055 -0.000003310 40 1 0.000003008 -0.000003320 -0.000000691 41 1 0.000001648 -0.000003994 0.000000238 42 1 -0.000003941 -0.000014281 -0.000002043 43 1 -0.000012779 0.000002082 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070422 RMS 0.000018675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044766 RMS 0.000010351 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.09D-07 DEPred=-8.52D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 9.39D-03 DXMaxT set to 1.43D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00060 0.00252 0.00802 0.01007 0.01183 Eigenvalues --- 0.01227 0.01484 0.01566 0.01723 0.01795 Eigenvalues --- 0.01814 0.01888 0.02037 0.02045 0.02074 Eigenvalues --- 0.02077 0.02137 0.02142 0.02151 0.02164 Eigenvalues --- 0.02180 0.02181 0.02197 0.02209 0.02215 Eigenvalues --- 0.02268 0.02287 0.02302 0.02392 0.02463 Eigenvalues --- 0.02490 0.02525 0.02588 0.03791 0.04550 Eigenvalues --- 0.05519 0.06089 0.06560 0.06958 0.07499 Eigenvalues --- 0.08500 0.08594 0.09409 0.11679 0.12920 Eigenvalues --- 0.15822 0.15902 0.15966 0.16000 0.16001 Eigenvalues --- 0.16002 0.16004 0.16012 0.16068 0.16266 Eigenvalues --- 0.16770 0.18120 0.20259 0.22040 0.22252 Eigenvalues --- 0.22968 0.23074 0.23497 0.23602 0.23770 Eigenvalues --- 0.23859 0.24033 0.24825 0.24899 0.24950 Eigenvalues --- 0.25009 0.25092 0.25309 0.25865 0.27502 Eigenvalues --- 0.27769 0.28501 0.31547 0.32894 0.34364 Eigenvalues --- 0.34501 0.34774 0.34969 0.35237 0.35326 Eigenvalues --- 0.35370 0.35420 0.35443 0.35544 0.35766 Eigenvalues --- 0.35813 0.35890 0.36277 0.37400 0.39131 Eigenvalues --- 0.40059 0.41236 0.41750 0.42229 0.42471 Eigenvalues --- 0.43354 0.44603 0.45433 0.45619 0.46506 Eigenvalues --- 0.46703 0.46854 0.47239 0.47550 0.48527 Eigenvalues --- 0.49303 0.49856 0.51747 0.52328 0.53738 Eigenvalues --- 0.54064 0.54479 0.55514 0.57241 0.59944 Eigenvalues --- 0.65217 0.71042 1.28038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.83108974D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.90395 -0.48726 -0.41669 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00401359 RMS(Int)= 0.00000578 Iteration 2 RMS(Cart)= 0.00000973 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 3.34326 0.00002 -0.00017 0.00007 -0.00010 3.34316 R2 3.17561 0.00001 0.00005 0.00002 0.00008 3.17568 R3 2.54595 -0.00002 0.00003 -0.00003 -0.00000 2.54594 R4 2.59638 0.00004 -0.00011 0.00004 -0.00007 2.59631 R5 1.82657 -0.00002 0.00003 -0.00003 0.00000 1.82658 R6 2.65753 0.00001 -0.00016 0.00002 -0.00014 2.65740 R7 2.56693 0.00001 -0.00005 0.00002 -0.00003 2.56690 R8 2.49481 -0.00003 0.00004 -0.00004 -0.00000 2.49481 R9 2.55209 -0.00000 -0.00002 0.00000 -0.00002 2.55207 R10 2.49433 -0.00000 0.00003 -0.00001 0.00002 2.49435 R11 2.54303 0.00002 -0.00001 0.00002 0.00001 2.54304 R12 2.72199 -0.00001 0.00003 -0.00003 0.00001 2.72199 R13 2.53642 -0.00002 0.00003 -0.00005 -0.00002 2.53641 R14 2.52391 0.00002 -0.00000 0.00002 0.00002 2.52393 R15 2.19594 0.00002 -0.00001 0.00001 -0.00000 2.19594 R16 2.04431 -0.00000 0.00001 -0.00001 -0.00000 2.04430 R17 2.04151 -0.00001 0.00000 -0.00000 -0.00000 2.04151 R18 2.92630 -0.00001 0.00001 -0.00006 -0.00005 2.92626 R19 2.05573 -0.00001 0.00000 -0.00002 -0.00001 2.05572 R20 2.06483 -0.00001 0.00002 -0.00001 0.00001 2.06484 R21 2.95041 0.00002 0.00015 0.00006 0.00021 2.95062 R22 2.79279 0.00001 -0.00008 0.00002 -0.00006 2.79274 R23 2.64216 -0.00002 0.00006 -0.00002 0.00004 2.64219 R24 2.63743 0.00000 -0.00001 -0.00001 -0.00002 2.63741 R25 2.62011 -0.00001 -0.00001 -0.00001 -0.00002 2.62009 R26 2.04792 -0.00001 0.00002 -0.00002 0.00000 2.04792 R27 2.63726 0.00003 -0.00003 0.00004 0.00001 2.63727 R28 2.61929 -0.00001 -0.00001 -0.00003 -0.00004 2.61924 R29 2.06058 -0.00001 0.00001 -0.00001 -0.00001 2.06058 R30 2.58870 -0.00004 0.00009 -0.00005 0.00003 2.58873 R31 2.60860 0.00000 0.00004 0.00001 0.00005 2.60866 R32 2.05109 -0.00001 0.00001 -0.00001 -0.00000 2.05109 R33 2.65815 -0.00003 0.00006 -0.00007 -0.00000 2.65815 R34 2.04445 -0.00001 0.00001 -0.00001 0.00000 2.04445 R35 2.77875 0.00002 0.00002 0.00002 0.00004 2.77879 R36 2.64727 0.00000 0.00001 -0.00001 0.00000 2.64728 R37 2.64880 0.00001 0.00001 0.00000 0.00001 2.64881 R38 2.61846 0.00000 -0.00002 0.00001 -0.00002 2.61845 R39 2.04933 -0.00001 -0.00002 -0.00001 -0.00003 2.04931 R40 2.64699 0.00001 -0.00001 0.00001 -0.00000 2.64699 R41 2.04906 -0.00001 0.00001 -0.00001 0.00000 2.04907 R42 2.64869 0.00001 -0.00002 0.00001 -0.00001 2.64867 R43 2.70171 -0.00002 0.00003 -0.00003 0.00000 2.70171 R44 2.61636 -0.00001 0.00000 -0.00001 -0.00000 2.61636 R45 2.04940 -0.00000 0.00001 -0.00001 0.00000 2.04940 R46 2.04871 -0.00000 -0.00001 -0.00000 -0.00001 2.04870 A1 1.55441 -0.00000 0.00005 -0.00002 0.00002 1.55443 A2 1.90751 0.00000 0.00003 0.00001 0.00003 1.90754 A3 1.78743 -0.00000 -0.00001 0.00000 -0.00001 1.78743 A4 1.78573 -0.00000 -0.00003 -0.00000 -0.00003 1.78570 A5 1.91622 -0.00001 0.00002 -0.00000 0.00002 1.91624 A6 2.11317 -0.00001 0.00000 -0.00003 -0.00003 2.11315 A7 2.25302 0.00001 -0.00003 0.00004 0.00000 2.25302 A8 1.95689 0.00001 0.00002 0.00000 0.00003 1.95691 A9 2.01030 0.00000 0.00003 -0.00000 0.00003 2.01033 A10 2.15147 0.00000 -0.00001 0.00002 0.00000 2.15147 A11 2.12139 -0.00000 -0.00002 -0.00002 -0.00003 2.12136 A12 1.92507 0.00001 -0.00001 0.00000 -0.00001 1.92506 A13 2.21694 -0.00000 -0.00006 0.00002 -0.00004 2.21690 A14 2.14117 -0.00001 0.00007 -0.00002 0.00005 2.14122 A15 1.95330 0.00001 -0.00002 0.00000 -0.00001 1.95329 A16 1.87901 -0.00000 -0.00001 0.00000 -0.00001 1.87900 A17 1.90898 0.00000 -0.00003 0.00003 -0.00000 1.90898 A18 1.92251 -0.00000 -0.00000 -0.00000 -0.00001 1.92250 A19 1.88546 -0.00001 0.00004 -0.00004 -0.00000 1.88546 A20 1.91456 0.00000 0.00003 0.00001 0.00003 1.91460 A21 1.83700 -0.00001 0.00014 -0.00008 0.00006 1.83706 A22 1.95730 0.00000 0.00005 -0.00002 0.00003 1.95733 A23 1.95668 -0.00001 0.00012 -0.00005 0.00007 1.95675 A24 1.93375 0.00001 -0.00004 0.00008 0.00004 1.93379 A25 1.93398 0.00003 0.00006 0.00016 0.00023 1.93420 A26 1.84722 -0.00002 -0.00033 -0.00008 -0.00041 1.84681 A27 2.09313 -0.00003 -0.00003 -0.00003 -0.00006 2.09307 A28 2.12937 0.00002 0.00001 0.00001 0.00002 2.12938 A29 2.05940 0.00000 0.00003 0.00001 0.00005 2.05945 A30 2.07167 0.00000 -0.00005 0.00002 -0.00003 2.07164 A31 2.13950 -0.00002 0.00022 -0.00010 0.00012 2.13962 A32 2.07058 0.00002 -0.00018 0.00008 -0.00010 2.07048 A33 2.06334 0.00001 -0.00002 0.00003 0.00001 2.06335 A34 2.08992 0.00001 -0.00003 0.00001 -0.00002 2.08990 A35 2.12888 -0.00001 0.00005 -0.00003 0.00002 2.12890 A36 2.08264 0.00000 -0.00001 -0.00001 -0.00002 2.08262 A37 2.05845 -0.00001 0.00007 -0.00003 0.00004 2.05850 A38 2.14092 0.00001 -0.00007 0.00004 -0.00003 2.14089 A39 2.06459 -0.00000 0.00002 0.00004 0.00005 2.06465 A40 2.04283 0.00001 0.00005 0.00002 0.00007 2.04290 A41 2.08443 -0.00002 -0.00001 -0.00001 -0.00001 2.08442 A42 2.15535 0.00001 -0.00005 -0.00002 -0.00007 2.15528 A43 2.22786 -0.00002 0.00003 -0.00003 0.00000 2.22786 A44 2.04230 -0.00000 0.00005 -0.00004 0.00001 2.04231 A45 2.01301 0.00002 -0.00009 0.00007 -0.00002 2.01300 A46 1.96812 -0.00001 0.00001 -0.00001 0.00000 1.96812 A47 2.19041 -0.00002 0.00008 -0.00006 0.00002 2.19043 A48 2.12334 0.00003 -0.00007 0.00006 -0.00002 2.12332 A49 1.95057 0.00000 -0.00005 0.00001 -0.00004 1.95053 A50 2.09907 -0.00000 -0.00012 -0.00001 -0.00013 2.09894 A51 2.23353 0.00000 0.00017 -0.00000 0.00017 2.23370 A52 1.99476 0.00000 -0.00003 0.00002 -0.00001 1.99474 A53 2.10096 0.00000 -0.00010 -0.00001 -0.00011 2.10085 A54 2.18742 -0.00001 0.00014 -0.00001 0.00013 2.18755 A55 2.12184 0.00001 0.00007 0.00003 0.00009 2.12194 A56 2.07966 -0.00001 -0.00001 -0.00002 -0.00003 2.07963 A57 2.08168 -0.00000 -0.00006 -0.00000 -0.00006 2.08162 A58 2.10427 0.00000 0.00004 0.00000 0.00004 2.10431 A59 2.10973 0.00000 0.00004 0.00000 0.00004 2.10977 A60 2.06917 -0.00000 -0.00007 -0.00001 -0.00008 2.06909 A61 2.08891 -0.00000 0.00001 0.00000 0.00001 2.08892 A62 2.09921 0.00000 -0.00001 0.00000 -0.00000 2.09921 A63 2.09507 0.00000 -0.00001 -0.00001 -0.00001 2.09505 A64 2.09811 -0.00000 -0.00003 -0.00001 -0.00004 2.09807 A65 2.09196 -0.00000 0.00002 -0.00001 0.00001 2.09197 A66 2.09312 0.00000 0.00001 0.00001 0.00002 2.09314 A67 2.08795 -0.00000 0.00002 -0.00000 0.00002 2.08797 A68 2.09448 0.00000 -0.00001 -0.00000 -0.00002 2.09447 A69 2.10075 -0.00000 -0.00001 0.00000 -0.00000 2.10074 A70 2.10545 0.00000 0.00002 0.00001 0.00003 2.10547 A71 2.07969 -0.00001 0.00001 -0.00002 -0.00001 2.07968 A72 2.09804 0.00000 -0.00003 0.00001 -0.00002 2.09803 A73 3.14191 -0.00000 0.00000 -0.00002 -0.00002 3.14190 A74 3.14140 -0.00001 -0.00001 -0.00005 -0.00006 3.14134 D1 -0.00628 0.00000 0.00010 -0.00001 0.00009 -0.00620 D2 3.08066 -0.00000 0.00041 -0.00016 0.00025 3.08091 D3 0.00155 -0.00000 0.00006 0.00001 0.00007 0.00162 D4 3.13629 0.00000 0.00041 0.00006 0.00048 3.13676 D5 -2.86283 -0.00001 0.00101 -0.00066 0.00036 -2.86247 D6 -0.75885 0.00000 0.00108 -0.00062 0.00046 -0.75839 D7 1.31645 -0.00003 0.00078 -0.00078 0.00000 1.31645 D8 0.00208 0.00000 0.00001 -0.00002 -0.00001 0.00206 D9 3.13603 0.00000 -0.00001 0.00002 0.00001 3.13604 D10 -0.00500 -0.00000 -0.00000 -0.00000 -0.00000 -0.00500 D11 3.13810 0.00000 -0.00003 0.00003 0.00000 3.13810 D12 -0.00470 0.00000 0.00001 -0.00003 -0.00002 -0.00472 D13 -3.10781 -0.00000 0.00013 -0.00012 0.00001 -3.10780 D14 0.00161 -0.00000 -0.00002 0.00004 0.00002 0.00163 D15 -3.13249 -0.00000 0.00001 -0.00001 0.00000 -3.13249 D16 0.00643 0.00000 -0.00001 0.00002 0.00001 0.00645 D17 -3.13658 -0.00000 0.00002 -0.00000 0.00001 -3.13657 D18 3.10556 0.00000 -0.00014 0.00012 -0.00002 3.10554 D19 -0.03746 0.00000 -0.00011 0.00009 -0.00002 -0.03748 D20 1.78172 0.00000 0.00029 -0.00004 0.00025 1.78197 D21 -0.33334 0.00000 0.00031 -0.00004 0.00027 -0.33307 D22 -2.41268 -0.00000 0.00030 -0.00007 0.00023 -2.41244 D23 -1.31321 -0.00000 0.00043 -0.00014 0.00028 -1.31293 D24 2.85491 -0.00000 0.00045 -0.00014 0.00031 2.85522 D25 0.77557 -0.00001 0.00044 -0.00017 0.00027 0.77584 D26 0.00943 0.00000 -0.00024 0.00001 -0.00023 0.00921 D27 -3.07989 0.00001 -0.00054 0.00016 -0.00038 -3.08028 D28 -0.00837 -0.00000 0.00029 -0.00001 0.00028 -0.00808 D29 -3.14028 -0.00000 0.00009 0.00001 0.00010 -3.14018 D30 1.14857 0.00000 -0.00000 0.00011 0.00010 1.14867 D31 -0.97083 0.00000 -0.00013 0.00014 0.00001 -0.97083 D32 -3.01584 -0.00000 0.00026 0.00009 0.00035 -3.01549 D33 -3.04490 0.00001 -0.00003 0.00011 0.00008 -3.04482 D34 1.11889 0.00000 -0.00016 0.00014 -0.00002 1.11887 D35 -0.92612 -0.00000 0.00024 0.00009 0.00033 -0.92579 D36 -0.95397 0.00000 0.00002 0.00009 0.00012 -0.95385 D37 -3.07337 -0.00000 -0.00010 0.00012 0.00002 -3.07335 D38 1.16481 -0.00001 0.00029 0.00007 0.00036 1.16517 D39 -0.04271 -0.00000 0.00023 0.00007 0.00030 -0.04242 D40 -3.12869 -0.00000 0.00009 0.00014 0.00023 -3.12846 D41 2.00425 -0.00001 0.00041 0.00001 0.00042 2.00467 D42 -1.08173 -0.00001 0.00027 0.00008 0.00035 -1.08138 D43 -2.18138 0.00002 0.00027 0.00020 0.00047 -2.18091 D44 1.01583 0.00002 0.00013 0.00027 0.00040 1.01622 D45 0.10171 0.00000 -0.00124 0.00014 -0.00110 0.10061 D46 -3.03389 0.00000 -0.00074 0.00017 -0.00057 -3.03446 D47 -1.94500 0.00001 -0.00154 0.00017 -0.00137 -1.94637 D48 1.20258 0.00001 -0.00104 0.00020 -0.00084 1.20174 D49 2.24078 -0.00001 -0.00133 0.00003 -0.00130 2.23948 D50 -0.89483 -0.00001 -0.00083 0.00006 -0.00077 -0.89560 D51 -3.11021 0.00000 -0.00008 0.00014 0.00005 -3.11015 D52 -0.02710 0.00000 -0.00019 0.00010 -0.00009 -0.02719 D53 -0.02202 0.00000 0.00005 0.00007 0.00012 -0.02191 D54 3.06109 0.00000 -0.00006 0.00003 -0.00003 3.06106 D55 0.05256 -0.00000 0.00012 -0.00006 0.00005 0.05261 D56 -3.12587 -0.00000 0.00017 -0.00024 -0.00007 -3.12594 D57 -3.03445 -0.00000 -0.00002 0.00001 -0.00001 -3.03446 D58 0.07031 -0.00000 0.00003 -0.00017 -0.00014 0.07017 D59 3.13763 0.00000 -0.00002 0.00003 0.00001 3.13764 D60 -0.05323 -0.00000 -0.00010 0.00003 -0.00007 -0.05329 D61 0.05218 0.00001 0.00007 0.00007 0.00014 0.05232 D62 -3.13868 0.00000 -0.00001 0.00007 0.00007 -3.13861 D63 -3.10786 -0.00000 -0.00002 -0.00004 -0.00006 -3.10791 D64 0.08440 -0.00000 0.00011 -0.00005 0.00006 0.08446 D65 0.08373 -0.00000 0.00006 -0.00004 0.00002 0.08375 D66 -3.00720 -0.00000 0.00019 -0.00005 0.00014 -3.00706 D67 -0.03611 -0.00000 0.00003 -0.00005 -0.00003 -0.03614 D68 3.05231 -0.00000 -0.00011 -0.00004 -0.00015 3.05216 D69 3.06326 0.00000 -0.00002 -0.00002 -0.00004 3.06323 D70 -0.04067 0.00000 -0.00007 0.00016 0.00009 -0.04058 D71 0.08064 0.00001 0.00063 0.00021 0.00085 0.08149 D72 -3.12016 0.00000 0.00097 0.00006 0.00102 -3.11914 D73 -3.06686 0.00001 0.00014 0.00018 0.00032 -3.06653 D74 0.01553 0.00000 0.00048 0.00003 0.00050 0.01603 D75 0.00350 0.00000 -0.00022 -0.00000 -0.00022 0.00328 D76 3.13486 0.00000 -0.00000 -0.00002 -0.00002 3.13483 D77 -3.13058 -0.00000 -0.00060 -0.00006 -0.00066 -3.13124 D78 0.00078 -0.00000 -0.00039 -0.00008 -0.00047 0.00031 D79 -3.07960 -0.00001 -0.00548 -0.00012 -0.00559 -3.08520 D80 0.06242 -0.00001 -0.00526 -0.00013 -0.00539 0.05703 D81 0.07281 -0.00001 -0.00570 -0.00010 -0.00580 0.06701 D82 -3.06836 -0.00001 -0.00549 -0.00011 -0.00560 -3.07396 D83 -3.13862 -0.00000 0.00005 -0.00001 0.00004 -3.13858 D84 0.00822 -0.00000 -0.00036 -0.00002 -0.00038 0.00784 D85 0.00254 -0.00000 -0.00016 -0.00000 -0.00017 0.00238 D86 -3.13380 -0.00000 -0.00057 -0.00001 -0.00059 -3.13439 D87 3.13887 0.00000 -0.00006 0.00002 -0.00004 3.13883 D88 -0.00137 0.00000 -0.00010 0.00001 -0.00009 -0.00146 D89 -0.00230 0.00000 0.00015 0.00001 0.00016 -0.00214 D90 3.14064 -0.00000 0.00011 -0.00000 0.00011 3.14075 D91 -0.00085 -0.00000 0.00007 -0.00001 0.00007 -0.00078 D92 -3.14085 -0.00000 -0.00006 -0.00001 -0.00007 -3.14091 D93 3.13562 0.00000 0.00047 0.00001 0.00048 3.13610 D94 -0.00438 0.00000 0.00034 0.00000 0.00034 -0.00404 D95 -0.00112 0.00000 0.00003 0.00001 0.00004 -0.00108 D96 3.14089 0.00000 -0.00005 0.00001 -0.00004 3.14086 D97 3.13888 0.00000 0.00016 0.00002 0.00018 3.13906 D98 -0.00229 0.00000 0.00008 0.00002 0.00010 -0.00219 D99 0.00136 -0.00000 -0.00004 -0.00001 -0.00005 0.00131 D100 -3.14103 0.00000 -0.00000 -0.00000 -0.00001 -3.14103 D101 -3.14065 -0.00000 0.00004 -0.00001 0.00003 -3.14063 D102 0.00015 -0.00000 0.00008 -0.00001 0.00007 0.00022 D103 0.00037 0.00000 -0.00005 0.00000 -0.00005 0.00031 D104 3.14060 0.00000 -0.00001 0.00001 -0.00001 3.14059 D105 -3.14043 -0.00000 -0.00009 -0.00001 -0.00009 -3.14052 D106 -0.00020 -0.00000 -0.00005 -0.00000 -0.00005 -0.00025 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.024630 0.000006 NO RMS Displacement 0.004014 0.000004 NO Predicted change in Energy=-8.908994D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.195942 5.357658 7.721730 2 9 0 -0.346730 7.420506 1.465096 3 9 0 2.951588 10.149353 4.815370 4 8 0 2.726899 5.925819 5.047777 5 1 0 1.782320 5.733216 4.977369 6 7 0 5.157904 6.086452 1.634075 7 7 0 4.907171 8.148658 2.527205 8 7 0 4.745326 7.198053 3.472723 9 7 0 1.882158 7.728402 8.746475 10 7 0 -0.101678 9.145266 15.944327 11 6 0 5.153017 7.431777 1.446502 12 6 0 4.893135 5.978683 2.922951 13 6 0 4.412607 7.548217 4.829737 14 6 0 2.912184 7.317062 5.134979 15 6 0 2.014070 8.095117 4.122063 16 6 0 1.194531 7.392258 3.233650 17 6 0 0.436015 8.107582 2.319692 18 6 0 0.420210 9.502986 2.303767 19 6 0 1.258483 10.201162 3.158733 20 6 0 2.045291 9.486924 4.023262 21 6 0 2.560863 7.842435 6.470869 22 6 0 2.204076 7.122080 7.593104 23 6 0 1.765833 5.505153 9.339546 24 6 0 1.641819 6.852140 9.725373 25 6 0 1.270646 7.321378 11.068630 26 6 0 1.078171 6.428185 12.130524 27 6 0 0.725144 6.893066 13.387189 28 6 0 0.560377 8.268134 13.597124 29 6 0 0.752683 9.170669 12.542145 30 6 0 1.105028 8.695474 11.290374 31 6 0 0.195287 8.751816 14.892020 32 1 0 5.342247 7.898162 0.488919 33 1 0 4.800986 5.066248 3.493971 34 1 0 1.168613 6.309529 3.195470 35 1 0 -0.293966 9.998409 1.645359 36 1 0 2.575914 8.920448 6.596288 37 1 0 1.613722 4.622184 9.945920 38 1 0 1.205905 5.360507 11.989901 39 1 0 0.577968 6.197528 14.205915 40 1 0 0.624737 10.234655 12.708555 41 1 0 1.255199 9.385164 10.467507 42 1 0 4.666826 8.596341 4.971886 43 1 0 4.996485 6.931143 5.516923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061586 0.000000 3 F 5.654934 5.435977 0.000000 4 O 2.784734 4.951453 4.235888 0.000000 5 H 2.800651 4.440255 4.571182 0.966583 0.000000 6 N 6.809104 5.666502 5.612097 4.193918 4.764133 7 N 6.490265 5.409414 3.614248 4.005981 4.647835 8 N 5.285874 5.478055 3.705451 2.858920 3.631682 9 N 2.601728 7.621104 4.739016 4.200388 4.265782 10 N 9.340029 14.583654 11.583795 11.708992 11.638974 11 C 7.240493 5.499790 4.856004 4.595992 5.168533 12 C 5.539747 5.626755 4.974469 3.034841 3.736049 13 C 4.251561 5.829958 2.983403 2.349751 3.199131 14 C 3.323184 4.909100 2.850539 1.406234 1.951923 15 C 4.525965 3.617727 2.362097 2.463925 2.522664 16 C 5.028447 2.346075 3.631895 2.790994 2.477594 17 C 6.312007 1.347255 4.089664 4.177402 3.809645 18 C 7.049205 2.372402 3.624061 5.064240 4.818159 19 C 6.720067 3.630037 2.369332 4.899315 4.852256 20 C 5.545466 4.066456 1.373908 3.767717 3.881984 21 C 2.805697 5.804299 2.866220 2.392944 2.699163 22 C 1.769124 6.644407 4.175998 2.860608 2.991470 23 C 1.680500 8.374871 6.591114 4.418132 4.368166 24 C 2.560296 8.515253 6.057659 4.890335 4.880089 25 C 3.989250 9.739282 7.065853 6.349719 6.315658 26 C 4.672570 10.805850 8.418329 7.289443 7.221249 27 C 6.051294 11.981795 9.435918 8.630666 8.554996 28 C 6.757677 12.195385 9.293873 9.125327 9.067476 29 C 6.313356 11.268221 8.092963 8.401913 8.372698 30 C 5.006629 10.013452 6.888340 7.019364 7.006264 31 C 8.181442 13.503646 10.539885 10.550092 10.484795 32 H 8.286552 5.791851 5.431509 5.613677 6.124236 33 H 4.974446 6.013139 5.568153 2.730387 3.428945 34 H 4.737984 2.554355 4.532916 2.450822 1.970771 35 H 8.041051 2.584737 4.539315 6.106396 5.796993 36 H 3.755592 6.092685 2.196134 3.374683 3.661850 37 H 2.413902 9.143213 7.659114 5.189454 5.094047 38 H 4.381492 10.836318 8.800815 7.129242 7.046047 39 H 6.735569 12.832740 10.461039 9.410804 9.318375 40 H 7.149980 11.630930 8.229452 9.037294 9.020764 41 H 4.964383 9.352511 5.950494 6.595942 6.614847 42 H 4.914873 6.230241 2.319135 3.301631 4.064221 43 H 3.896160 6.723595 3.876939 2.526222 3.472320 6 7 8 9 10 6 N 0.000000 7 N 2.261248 0.000000 8 N 2.187808 1.350499 0.000000 9 N 8.000797 6.928683 6.024239 0.000000 10 N 15.550012 14.356217 13.521316 7.599486 0.000000 11 C 1.358347 1.319953 2.080002 8.004755 15.515630 12 C 1.320196 2.205811 1.345719 6.785347 14.301456 13 C 3.592280 2.430386 1.440418 4.666527 12.102209 14 C 4.337509 3.387036 2.477432 3.777970 11.369596 15 C 4.484251 3.304009 2.947223 4.640805 12.055917 16 C 4.469015 3.854206 3.564129 5.565704 12.896298 17 C 5.181822 4.476158 4.552679 6.598382 13.674669 18 C 5.879366 4.692223 5.038433 6.840682 13.655226 19 C 5.870341 4.233737 4.612519 6.142180 12.901022 20 C 5.192281 3.495640 3.582207 5.042594 12.117673 21 C 5.763912 4.599068 3.765101 2.377399 9.926374 22 C 6.731096 5.833003 4.841617 1.342208 8.896781 23 C 8.439096 7.953875 6.794329 2.303931 7.769244 24 C 8.855407 8.009813 6.989065 1.335604 6.853729 25 C 10.278456 9.320121 8.353827 2.435574 5.383517 26 C 11.266608 10.480697 9.433888 3.713320 4.829044 27 C 12.587124 11.704919 10.702874 4.855172 3.506422 28 C 13.000443 11.893360 11.007378 5.056403 2.591725 29 C 12.161594 10.890515 10.103803 4.214613 3.507908 30 C 10.792447 9.568095 8.752697 2.830297 4.828844 31 C 14.405028 13.245917 12.390213 6.454505 1.162042 32 H 2.151200 2.099202 3.122428 8.954790 16.433540 33 H 2.151144 3.232207 2.132637 6.572322 13.988776 34 H 4.289774 4.219691 3.695839 5.773734 13.122057 35 H 6.710173 5.590265 6.047787 7.766228 14.325687 36 H 6.270707 4.752669 4.174883 2.554521 9.726555 37 H 9.153801 8.849868 7.638345 3.340556 7.705956 38 H 11.108034 10.536403 9.404594 4.072352 5.627757 39 H 13.380558 12.607188 11.557220 5.818073 3.489005 40 H 12.664963 11.240575 10.559393 4.853915 3.490655 41 H 10.205005 8.826906 8.117355 2.469796 5.647497 42 H 4.204959 2.496928 2.051550 4.770243 11.976411 43 H 3.976942 3.229355 2.076794 4.556826 11.816275 11 12 13 14 15 11 C 0.000000 12 C 2.087803 0.000000 13 C 3.465262 2.515984 0.000000 14 C 4.317331 3.257068 1.548508 0.000000 15 C 4.177515 3.769108 2.559860 1.561402 0.000000 16 C 4.343394 3.971699 3.595529 2.563403 1.398189 17 C 4.844511 4.976148 4.735663 3.831732 2.395611 18 C 5.236819 5.728102 5.112816 4.359353 2.797979 19 C 5.076280 5.576344 4.447344 3.867597 2.436051 20 C 4.530041 4.650661 3.164360 2.587608 1.395659 21 C 5.668524 4.636894 2.491754 1.477852 2.424814 22 C 6.824432 5.508967 3.563060 2.565505 3.609852 23 C 8.802559 7.153806 5.614081 4.719695 5.830238 24 C 9.011336 7.589922 5.668248 4.785572 5.751578 25 C 10.376432 9.015395 6.989075 6.156532 7.028951 26 C 11.478671 9.976743 8.103976 7.286382 8.233470 27 C 12.746618 11.300820 9.341124 8.547625 9.431269 28 C 13.016506 11.745312 9.603386 8.834220 9.587489 29 C 12.062337 10.948105 8.689570 7.935075 8.581707 30 C 10.718440 9.578333 7.348205 6.561610 7.250619 31 C 14.391092 13.153655 10.976519 10.229365 10.942176 32 H 1.081799 3.132190 4.453021 5.275297 4.931053 33 H 3.148298 1.080321 2.845220 3.365508 4.163585 34 H 4.493752 3.749105 3.837796 2.795864 2.182131 35 H 6.024680 6.685541 6.188339 5.444857 3.883763 36 H 5.947932 5.245655 2.894333 2.195301 2.668076 37 H 9.626033 7.868718 6.524627 5.665115 6.792558 38 H 11.446969 9.807517 8.144751 7.330038 8.368638 39 H 13.610917 12.081964 10.219664 9.433123 10.360855 40 H 12.457739 11.493066 9.145528 8.432308 8.957439 41 H 10.019343 9.042070 6.717742 5.954705 6.519569 42 H 3.744452 3.331888 1.087840 2.177595 2.830289 43 H 4.104079 2.765240 1.092666 2.153863 3.492173 16 17 18 19 20 16 C 0.000000 17 C 1.386490 0.000000 18 C 2.432988 1.395585 0.000000 19 C 2.810631 2.400734 1.386044 0.000000 20 C 2.394766 2.719284 2.365969 1.369895 0.000000 21 C 3.542473 4.670926 4.970369 4.269664 2.993483 22 C 4.482970 5.648551 6.068606 5.480742 4.285028 23 C 6.416348 7.603907 8.203387 7.778969 6.647967 24 C 6.529491 7.607509 7.974932 7.381304 6.294358 25 C 7.835671 8.823755 9.072237 8.417825 7.411267 26 C 8.949712 9.974225 10.317580 9.734521 8.718882 27 C 10.176634 11.137690 11.390650 10.763330 9.805816 28 C 10.419736 11.279260 11.361532 10.638794 9.764694 29 C 9.487152 10.282460 10.249164 9.453368 8.622193 30 C 8.161935 9.014784 9.048765 8.271289 7.370305 31 C 11.779834 12.591124 12.612651 11.870173 11.049561 32 H 4.999303 5.240869 5.485944 5.395261 5.087795 33 H 4.299372 5.448084 6.347631 6.247323 5.236065 34 H 1.083712 2.129949 3.399031 3.892844 3.398476 35 H 3.395632 2.136077 1.090410 2.177501 3.374636 36 H 3.943465 4.850690 4.838610 3.897773 2.687549 37 H 7.273486 8.467251 9.145993 8.793013 7.676576 38 H 8.988886 10.082266 10.564026 10.070960 9.011061 39 H 11.054327 12.039550 12.353626 11.769980 10.800907 40 H 9.908466 10.606060 10.432486 9.570885 8.832405 41 H 7.503602 8.287953 8.207176 7.354185 6.493297 42 H 4.065478 5.017248 5.096529 4.180882 2.926682 43 H 4.458791 5.692467 6.154758 5.497885 4.180022 21 22 23 24 25 21 C 0.000000 22 C 1.380441 0.000000 23 C 3.784741 2.420036 0.000000 24 C 3.523793 2.221614 1.406633 0.000000 25 C 4.803703 3.604205 2.556093 1.470474 0.000000 26 C 6.019150 4.726239 3.019010 2.506430 1.400878 27 C 7.218493 5.984239 4.403720 3.775032 2.420070 28 C 7.413951 6.329569 5.216718 4.262043 2.791793 29 C 6.472566 5.549438 4.971832 3.755043 2.420622 30 C 5.106344 4.165727 3.797438 2.476944 1.401691 31 C 8.794242 7.743736 6.620981 5.691702 4.221476 32 H 6.597192 7.805118 9.841282 10.004969 11.350811 33 H 4.646212 5.270036 6.601177 7.211110 8.655887 34 H 3.875100 4.590382 6.225220 6.569473 7.938570 35 H 6.006981 7.063226 9.145089 8.884419 9.920310 36 H 1.085389 2.089505 4.454878 3.865437 4.925708 37 H 4.831466 3.483352 1.081878 2.241012 2.943438 38 H 6.201257 4.840590 2.712715 2.746467 2.167474 39 H 8.152823 6.872285 5.056872 4.651404 3.403733 40 H 6.955575 6.192760 5.917812 4.623336 3.404957 41 H 4.478603 3.779433 4.072779 2.667667 2.149605 42 H 2.692658 3.887076 6.086679 5.898181 7.094354 43 H 2.769968 3.484900 5.204133 5.382478 6.697433 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409240 1.400725 0.000000 29 C 2.792238 2.429472 1.401618 0.000000 30 C 2.418093 2.790989 2.408394 1.384517 0.000000 31 C 3.715455 2.449534 1.429684 2.451130 3.715193 32 H 12.484797 13.736566 13.958087 12.960078 11.630183 33 H 9.502856 10.854746 11.415276 10.728676 9.360303 34 H 8.936299 10.218039 10.601909 9.783632 8.439446 35 H 11.161001 12.188205 12.106546 10.978187 9.832657 36 H 6.251590 7.324751 7.314343 6.224146 4.924283 37 H 2.884606 4.217678 5.266287 5.307588 4.319492 38 H 1.084447 2.128915 3.384400 3.876560 3.409034 39 H 2.147244 1.084319 2.158320 3.411485 3.875295 40 H 3.876717 3.411282 2.158913 1.084495 2.147323 41 H 3.397159 3.875055 3.394854 2.145379 1.084128 42 H 8.296110 9.447504 9.558524 8.541615 7.253932 43 H 7.703627 8.954713 9.314303 8.507589 7.182551 31 32 33 34 35 31 C 0.000000 32 H 15.318918 0.000000 33 H 12.833993 4.164498 0.000000 34 H 11.988386 5.221915 3.850842 0.000000 35 H 13.314180 6.124973 7.328173 4.260260 0.000000 36 H 8.632207 6.782155 5.424958 4.512533 5.823222 37 H 6.597706 10.680300 7.209957 6.972361 10.071861 38 H 4.576529 12.482853 9.229953 8.845567 11.435441 39 H 2.672372 14.620072 11.569763 11.026845 13.151979 40 H 2.674090 13.305397 11.360547 10.305396 11.103789 41 H 4.593566 10.885190 8.936210 7.896173 8.978101 42 H 10.882458 4.587008 3.829332 4.541217 6.135229 43 H 10.689190 5.131813 2.758330 4.519751 7.237818 36 37 38 39 40 36 H 0.000000 37 H 5.533617 0.000000 38 H 6.606146 2.211175 0.000000 39 H 8.325414 4.658546 2.450638 0.000000 40 H 6.549354 6.333251 4.961001 4.306121 0.000000 41 H 4.116624 4.804848 4.303251 4.959371 2.478187 42 H 2.667515 7.060905 8.467652 10.379806 8.881363 43 H 3.313839 6.032444 7.663866 9.775483 9.041291 41 42 43 41 H 0.000000 42 H 6.516387 0.000000 43 H 6.672910 1.782870 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168721 0.0585029 0.0553780 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6651675109 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= 0.005656 -0.003173 0.001849 Rot= 1.000000 0.000055 -0.000015 -0.000208 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 3006 2916. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2359. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2449 2226. Error on total polarization charges = 0.01019 SCF Done: E(RPBE1PBE) = -1753.10334340 A.U. after 8 cycles NFock= 8 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 0.000003354 -0.000031563 0.000006336 2 9 0.000005458 0.000007097 0.000017636 3 9 0.000032562 0.000030406 0.000032994 4 8 -0.000039418 -0.000038100 -0.000022306 5 1 0.000027743 0.000001191 0.000016334 6 7 -0.000000693 -0.000016024 0.000030788 7 7 0.000005808 -0.000013666 -0.000012663 8 7 -0.000021698 -0.000001282 0.000034384 9 7 0.000004132 -0.000023910 -0.000044458 10 7 -0.000005640 0.000008929 0.000023130 11 6 -0.000002959 0.000026429 -0.000016351 12 6 0.000009918 -0.000009239 -0.000045964 13 6 0.000004274 -0.000019574 -0.000011649 14 6 0.000069148 0.000076703 -0.000018068 15 6 -0.000018973 -0.000028640 0.000002706 16 6 -0.000010579 0.000020482 -0.000006707 17 6 -0.000008101 -0.000052479 -0.000027887 18 6 0.000006746 0.000050113 0.000019359 19 6 0.000033192 -0.000011652 0.000030755 20 6 -0.000074278 -0.000011160 -0.000076733 21 6 -0.000033778 -0.000009546 0.000025902 22 6 -0.000013207 0.000065574 0.000022221 23 6 -0.000006207 0.000035380 0.000007423 24 6 0.000009250 -0.000040227 -0.000002656 25 6 -0.000004557 -0.000011957 0.000016655 26 6 0.000002991 -0.000007594 -0.000008190 27 6 -0.000000168 -0.000012802 0.000015976 28 6 -0.000007656 0.000011617 0.000025749 29 6 0.000003198 0.000014040 -0.000013297 30 6 0.000002648 0.000011501 0.000010156 31 6 0.000019807 -0.000019019 -0.000043481 32 1 -0.000003712 -0.000000348 0.000002502 33 1 -0.000001895 0.000009541 0.000003844 34 1 0.000012822 0.000006016 0.000023217 35 1 0.000001014 -0.000012179 0.000000805 36 1 0.000002557 -0.000005957 -0.000015632 37 1 0.000005991 0.000003450 -0.000001045 38 1 -0.000001680 0.000009588 0.000003946 39 1 0.000002254 0.000004041 -0.000005153 40 1 0.000003113 -0.000004557 -0.000001796 41 1 0.000001053 -0.000003298 0.000000822 42 1 0.000001037 -0.000012950 -0.000001233 43 1 -0.000014869 0.000005625 0.000001629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076733 RMS 0.000023185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055656 RMS 0.000011329 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.10D-07 DEPred=-8.91D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.18D-02 DXMaxT set to 1.43D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00049 0.00251 0.00700 0.00957 0.01187 Eigenvalues --- 0.01267 0.01489 0.01574 0.01725 0.01794 Eigenvalues --- 0.01817 0.01897 0.02017 0.02049 0.02074 Eigenvalues --- 0.02076 0.02137 0.02141 0.02154 0.02172 Eigenvalues --- 0.02180 0.02181 0.02194 0.02209 0.02215 Eigenvalues --- 0.02274 0.02294 0.02304 0.02400 0.02454 Eigenvalues --- 0.02484 0.02524 0.02579 0.03777 0.04558 Eigenvalues --- 0.05526 0.06113 0.06553 0.07008 0.07488 Eigenvalues --- 0.08358 0.08500 0.09379 0.11817 0.12987 Eigenvalues --- 0.15816 0.15876 0.15976 0.16000 0.16001 Eigenvalues --- 0.16003 0.16005 0.16011 0.16066 0.16288 Eigenvalues --- 0.16963 0.17989 0.19995 0.22042 0.22270 Eigenvalues --- 0.22996 0.23199 0.23564 0.23697 0.23777 Eigenvalues --- 0.23883 0.24023 0.24795 0.24914 0.24983 Eigenvalues --- 0.25020 0.25128 0.25330 0.25867 0.27509 Eigenvalues --- 0.27679 0.28403 0.31603 0.33428 0.34385 Eigenvalues --- 0.34662 0.34765 0.34989 0.35224 0.35326 Eigenvalues --- 0.35370 0.35443 0.35451 0.35548 0.35774 Eigenvalues --- 0.35831 0.35965 0.36286 0.37160 0.39329 Eigenvalues --- 0.39987 0.41224 0.41760 0.42467 0.42666 Eigenvalues --- 0.43407 0.44685 0.45495 0.45643 0.46567 Eigenvalues --- 0.46708 0.46809 0.47225 0.47863 0.48714 Eigenvalues --- 0.49250 0.50254 0.51813 0.52337 0.53661 Eigenvalues --- 0.54154 0.54427 0.55565 0.57192 0.59765 Eigenvalues --- 0.64532 0.75999 1.28573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.36802845D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.74522 -0.59574 -0.14948 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00330788 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000661 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 3.34316 0.00003 -0.00010 0.00008 -0.00002 3.34314 R2 3.17568 -0.00000 0.00006 0.00001 0.00008 3.17576 R3 2.54594 -0.00002 0.00000 -0.00003 -0.00003 2.54592 R4 2.59631 0.00006 -0.00007 0.00005 -0.00001 2.59630 R5 1.82658 -0.00003 0.00001 -0.00001 -0.00001 1.82657 R6 2.65740 0.00004 -0.00012 0.00006 -0.00007 2.65733 R7 2.56690 0.00002 -0.00003 0.00002 -0.00001 2.56689 R8 2.49481 -0.00002 0.00000 -0.00003 -0.00003 2.49478 R9 2.55207 0.00001 -0.00001 0.00000 -0.00001 2.55206 R10 2.49435 -0.00001 0.00002 -0.00001 0.00001 2.49436 R11 2.54304 0.00001 0.00000 0.00002 0.00002 2.54306 R12 2.72199 -0.00000 0.00001 -0.00001 -0.00001 2.72199 R13 2.53641 -0.00003 -0.00001 -0.00004 -0.00005 2.53635 R14 2.52393 0.00002 0.00001 0.00002 0.00003 2.52396 R15 2.19594 0.00003 -0.00000 0.00001 0.00000 2.19594 R16 2.04430 -0.00000 -0.00000 -0.00000 -0.00000 2.04430 R17 2.04151 -0.00001 -0.00000 -0.00000 -0.00000 2.04151 R18 2.92626 -0.00002 -0.00003 -0.00004 -0.00007 2.92618 R19 2.05572 -0.00001 -0.00001 -0.00001 -0.00002 2.05570 R20 2.06484 -0.00001 0.00001 -0.00001 -0.00000 2.06484 R21 2.95062 -0.00000 0.00018 -0.00001 0.00017 2.95079 R22 2.79274 0.00002 -0.00005 0.00003 -0.00002 2.79272 R23 2.64219 -0.00003 0.00003 -0.00002 0.00002 2.64221 R24 2.63741 0.00001 -0.00001 0.00000 -0.00001 2.63740 R25 2.62009 -0.00001 -0.00002 -0.00001 -0.00002 2.62006 R26 2.04792 -0.00001 0.00000 -0.00001 -0.00000 2.04791 R27 2.63727 0.00004 0.00000 0.00004 0.00004 2.63731 R28 2.61924 -0.00000 -0.00003 -0.00001 -0.00005 2.61920 R29 2.06058 -0.00001 -0.00001 -0.00000 -0.00001 2.06057 R30 2.58873 -0.00005 0.00003 -0.00004 -0.00001 2.58872 R31 2.60866 0.00000 0.00004 0.00001 0.00006 2.60871 R32 2.05109 -0.00001 -0.00000 -0.00001 -0.00001 2.05108 R33 2.65815 -0.00004 0.00000 -0.00004 -0.00004 2.65811 R34 2.04445 -0.00000 0.00000 -0.00000 0.00000 2.04445 R35 2.77879 0.00002 0.00003 0.00001 0.00005 2.77884 R36 2.64728 0.00000 0.00000 -0.00001 -0.00000 2.64727 R37 2.64881 0.00001 0.00001 0.00001 0.00002 2.64883 R38 2.61845 0.00001 -0.00001 0.00000 -0.00001 2.61844 R39 2.04931 -0.00001 -0.00002 -0.00000 -0.00003 2.04928 R40 2.64699 0.00001 -0.00000 0.00001 0.00000 2.64699 R41 2.04907 -0.00001 0.00000 -0.00000 0.00000 2.04907 R42 2.64867 0.00001 -0.00001 0.00001 -0.00000 2.64867 R43 2.70171 -0.00003 0.00000 -0.00002 -0.00002 2.70169 R44 2.61636 -0.00001 -0.00000 -0.00001 -0.00001 2.61635 R45 2.04940 -0.00001 0.00000 -0.00000 0.00000 2.04940 R46 2.04870 -0.00000 -0.00001 -0.00000 -0.00001 2.04870 A1 1.55443 -0.00000 0.00002 -0.00001 0.00001 1.55444 A2 1.90754 0.00001 0.00003 0.00002 0.00005 1.90759 A3 1.78743 0.00000 -0.00001 -0.00000 -0.00001 1.78742 A4 1.78570 0.00001 -0.00003 0.00001 -0.00001 1.78569 A5 1.91624 -0.00001 0.00002 -0.00002 -0.00000 1.91624 A6 2.11315 -0.00000 -0.00002 -0.00001 -0.00003 2.11312 A7 2.25302 0.00002 -0.00000 0.00004 0.00003 2.25306 A8 1.95691 0.00001 0.00002 0.00002 0.00004 1.95695 A9 2.01033 -0.00001 0.00003 -0.00001 0.00002 2.01035 A10 2.15147 0.00001 0.00000 0.00001 0.00001 2.15148 A11 2.12136 0.00000 -0.00003 0.00000 -0.00003 2.12133 A12 1.92506 0.00001 -0.00001 0.00002 0.00001 1.92507 A13 2.21690 0.00001 -0.00004 0.00002 -0.00002 2.21687 A14 2.14122 -0.00001 0.00005 -0.00003 0.00001 2.14124 A15 1.95329 0.00001 -0.00001 0.00002 0.00001 1.95330 A16 1.87900 -0.00000 -0.00001 0.00001 0.00000 1.87900 A17 1.90898 0.00001 -0.00001 0.00001 0.00000 1.90898 A18 1.92250 0.00000 -0.00001 0.00002 0.00002 1.92252 A19 1.88546 -0.00001 0.00000 -0.00005 -0.00005 1.88540 A20 1.91460 0.00000 0.00003 -0.00001 0.00002 1.91462 A21 1.83706 -0.00001 0.00006 -0.00006 0.00000 1.83706 A22 1.95733 0.00000 0.00003 -0.00004 -0.00001 1.95731 A23 1.95675 -0.00001 0.00007 0.00002 0.00008 1.95683 A24 1.93379 0.00001 0.00003 0.00007 0.00010 1.93389 A25 1.93420 0.00002 0.00018 0.00010 0.00028 1.93448 A26 1.84681 -0.00002 -0.00035 -0.00008 -0.00043 1.84638 A27 2.09307 -0.00002 -0.00005 0.00001 -0.00005 2.09303 A28 2.12938 0.00001 0.00001 -0.00001 0.00000 2.12939 A29 2.05945 0.00000 0.00004 0.00000 0.00004 2.05949 A30 2.07164 0.00000 -0.00003 0.00000 -0.00002 2.07162 A31 2.13962 -0.00003 0.00011 -0.00009 0.00002 2.13964 A32 2.07048 0.00002 -0.00009 0.00008 -0.00001 2.07048 A33 2.06335 0.00000 0.00000 0.00002 0.00002 2.06337 A34 2.08990 0.00001 -0.00002 0.00000 -0.00002 2.08987 A35 2.12890 -0.00002 0.00002 -0.00002 -0.00001 2.12889 A36 2.08262 0.00001 -0.00002 0.00001 -0.00001 2.08261 A37 2.05850 -0.00001 0.00004 -0.00004 0.00000 2.05850 A38 2.14089 0.00001 -0.00003 0.00003 -0.00000 2.14089 A39 2.06465 -0.00001 0.00005 -0.00001 0.00004 2.06469 A40 2.04290 -0.00000 0.00006 -0.00001 0.00005 2.04296 A41 2.08442 -0.00001 -0.00001 0.00000 -0.00001 2.08441 A42 2.15528 0.00001 -0.00006 0.00001 -0.00004 2.15524 A43 2.22786 -0.00000 0.00000 0.00003 0.00003 2.22789 A44 2.04231 -0.00001 0.00002 -0.00006 -0.00004 2.04227 A45 2.01300 0.00002 -0.00002 0.00003 0.00001 2.01301 A46 1.96812 -0.00001 0.00000 -0.00002 -0.00002 1.96810 A47 2.19043 -0.00001 0.00002 -0.00003 -0.00000 2.19043 A48 2.12332 0.00003 -0.00002 0.00004 0.00002 2.12334 A49 1.95053 0.00001 -0.00003 0.00001 -0.00002 1.95050 A50 2.09894 -0.00000 -0.00011 0.00000 -0.00011 2.09883 A51 2.23370 -0.00000 0.00015 -0.00001 0.00014 2.23384 A52 1.99474 -0.00000 -0.00001 0.00000 -0.00001 1.99473 A53 2.10085 0.00001 -0.00009 0.00001 -0.00008 2.10077 A54 2.18755 -0.00001 0.00011 -0.00002 0.00009 2.18764 A55 2.12194 0.00001 0.00008 0.00000 0.00008 2.12202 A56 2.07963 -0.00001 -0.00003 -0.00000 -0.00003 2.07960 A57 2.08162 0.00000 -0.00005 0.00000 -0.00005 2.08157 A58 2.10431 0.00000 0.00003 -0.00000 0.00003 2.10434 A59 2.10977 0.00000 0.00004 0.00000 0.00004 2.10981 A60 2.06909 -0.00000 -0.00007 0.00000 -0.00007 2.06903 A61 2.08892 -0.00000 0.00001 0.00000 0.00001 2.08894 A62 2.09921 0.00000 -0.00000 -0.00000 -0.00000 2.09920 A63 2.09505 0.00000 -0.00001 0.00000 -0.00001 2.09505 A64 2.09807 0.00000 -0.00003 0.00000 -0.00003 2.09804 A65 2.09197 -0.00001 0.00001 -0.00001 0.00000 2.09198 A66 2.09314 0.00000 0.00002 0.00001 0.00003 2.09317 A67 2.08797 -0.00000 0.00002 -0.00001 0.00001 2.08799 A68 2.09447 0.00000 -0.00001 0.00000 -0.00001 2.09446 A69 2.10074 0.00000 -0.00000 0.00000 -0.00000 2.10074 A70 2.10547 0.00000 0.00002 0.00000 0.00003 2.10550 A71 2.07968 -0.00000 -0.00001 -0.00001 -0.00002 2.07966 A72 2.09803 0.00000 -0.00002 0.00001 -0.00001 2.09802 A73 3.14190 -0.00000 -0.00001 -0.00000 -0.00001 3.14189 A74 3.14134 -0.00000 -0.00005 -0.00002 -0.00007 3.14127 D1 -0.00620 -0.00000 0.00008 0.00005 0.00013 -0.00606 D2 3.08091 -0.00000 0.00023 -0.00012 0.00012 3.08103 D3 0.00162 -0.00000 0.00006 -0.00007 -0.00002 0.00161 D4 3.13676 0.00000 0.00040 0.00006 0.00047 3.13723 D5 -2.86247 -0.00000 0.00037 -0.00051 -0.00014 -2.86261 D6 -0.75839 0.00000 0.00045 -0.00048 -0.00002 -0.75841 D7 1.31645 -0.00002 0.00007 -0.00060 -0.00053 1.31592 D8 0.00206 0.00000 -0.00000 0.00010 0.00009 0.00216 D9 3.13604 0.00000 0.00000 0.00000 0.00000 3.13604 D10 -0.00500 -0.00000 0.00000 -0.00003 -0.00003 -0.00503 D11 3.13810 0.00000 -0.00000 -0.00003 -0.00003 3.13806 D12 -0.00472 0.00000 -0.00001 0.00010 0.00009 -0.00463 D13 -3.10780 -0.00000 0.00002 -0.00003 -0.00000 -3.10780 D14 0.00163 -0.00000 0.00001 -0.00012 -0.00011 0.00151 D15 -3.13249 -0.00000 0.00000 -0.00003 -0.00003 -3.13252 D16 0.00645 0.00000 0.00000 -0.00004 -0.00004 0.00641 D17 -3.13657 -0.00000 0.00001 -0.00004 -0.00003 -3.13661 D18 3.10554 0.00000 -0.00003 0.00009 0.00006 3.10560 D19 -0.03748 0.00000 -0.00003 0.00009 0.00006 -0.03742 D20 1.78197 0.00000 0.00022 -0.00002 0.00020 1.78218 D21 -0.33307 -0.00000 0.00024 -0.00006 0.00018 -0.33289 D22 -2.41244 -0.00000 0.00021 -0.00007 0.00014 -2.41230 D23 -1.31293 -0.00000 0.00026 -0.00016 0.00010 -1.31283 D24 2.85522 -0.00000 0.00028 -0.00021 0.00007 2.85529 D25 0.77584 -0.00001 0.00025 -0.00021 0.00004 0.77588 D26 0.00921 0.00000 -0.00020 -0.00002 -0.00022 0.00899 D27 -3.08028 0.00001 -0.00035 0.00015 -0.00020 -3.08048 D28 -0.00808 -0.00000 0.00025 -0.00004 0.00021 -0.00787 D29 -3.14018 -0.00000 0.00009 -0.00003 0.00006 -3.14012 D30 1.14867 0.00000 0.00006 -0.00018 -0.00011 1.14856 D31 -0.97083 0.00000 -0.00002 -0.00013 -0.00015 -0.97098 D32 -3.01549 -0.00000 0.00028 -0.00013 0.00015 -3.01534 D33 -3.04482 0.00000 0.00005 -0.00013 -0.00009 -3.04490 D34 1.11887 0.00000 -0.00004 -0.00009 -0.00013 1.11875 D35 -0.92579 -0.00000 0.00026 -0.00009 0.00017 -0.92562 D36 -0.95385 -0.00000 0.00008 -0.00016 -0.00008 -0.95394 D37 -3.07335 -0.00000 -0.00001 -0.00012 -0.00012 -3.07347 D38 1.16517 -0.00001 0.00030 -0.00012 0.00017 1.16535 D39 -0.04242 0.00000 0.00025 0.00020 0.00045 -0.04196 D40 -3.12846 0.00000 0.00018 0.00024 0.00042 -3.12805 D41 2.00467 -0.00001 0.00036 0.00015 0.00051 2.00518 D42 -1.08138 -0.00001 0.00029 0.00019 0.00048 -1.08090 D43 -2.18091 0.00002 0.00038 0.00026 0.00064 -2.18027 D44 1.01622 0.00002 0.00031 0.00029 0.00061 1.01683 D45 0.10061 0.00001 -0.00097 0.00033 -0.00064 0.09998 D46 -3.03446 0.00001 -0.00051 0.00027 -0.00024 -3.03470 D47 -1.94637 0.00001 -0.00120 0.00033 -0.00088 -1.94725 D48 1.20174 0.00001 -0.00075 0.00027 -0.00048 1.20126 D49 2.23948 -0.00001 -0.00113 0.00024 -0.00089 2.23859 D50 -0.89560 -0.00001 -0.00067 0.00018 -0.00049 -0.89609 D51 -3.11015 0.00000 0.00003 0.00008 0.00011 -3.11004 D52 -0.02719 0.00000 -0.00009 0.00010 0.00001 -0.02719 D53 -0.02191 0.00000 0.00010 0.00005 0.00015 -0.02176 D54 3.06106 0.00000 -0.00003 0.00006 0.00004 3.06109 D55 0.05261 -0.00000 0.00005 -0.00017 -0.00011 0.05250 D56 -3.12594 -0.00000 -0.00004 -0.00008 -0.00012 -3.12606 D57 -3.03446 -0.00000 -0.00001 -0.00014 -0.00015 -3.03461 D58 0.07017 -0.00000 -0.00010 -0.00005 -0.00016 0.07002 D59 3.13764 0.00000 0.00000 0.00007 0.00008 3.13772 D60 -0.05329 -0.00000 -0.00006 -0.00004 -0.00010 -0.05339 D61 0.05232 0.00000 0.00012 0.00006 0.00018 0.05250 D62 -3.13861 -0.00000 0.00005 -0.00005 0.00000 -3.13860 D63 -3.10791 -0.00000 -0.00005 -0.00008 -0.00013 -3.10804 D64 0.08446 -0.00000 0.00006 -0.00007 -0.00001 0.08445 D65 0.08375 0.00000 0.00002 0.00003 0.00005 0.08380 D66 -3.00706 0.00000 0.00013 0.00004 0.00016 -3.00689 D67 -0.03614 -0.00000 -0.00002 -0.00003 -0.00004 -0.03618 D68 3.05216 -0.00000 -0.00013 -0.00004 -0.00017 3.05200 D69 3.06323 0.00000 -0.00003 0.00013 0.00010 3.06332 D70 -0.04058 0.00000 0.00006 0.00004 0.00010 -0.04047 D71 0.08149 0.00001 0.00072 0.00017 0.00089 0.08237 D72 -3.11914 -0.00000 0.00088 -0.00002 0.00087 -3.11827 D73 -3.06653 0.00001 0.00027 0.00023 0.00050 -3.06603 D74 0.01603 0.00000 0.00043 0.00004 0.00048 0.01651 D75 0.00328 0.00000 -0.00019 0.00008 -0.00011 0.00317 D76 3.13483 0.00000 -0.00002 0.00007 0.00005 3.13488 D77 -3.13124 -0.00000 -0.00057 -0.00007 -0.00063 -3.13188 D78 0.00031 -0.00000 -0.00040 -0.00008 -0.00047 -0.00017 D79 -3.08520 -0.00000 -0.00483 -0.00008 -0.00491 -3.09010 D80 0.05703 -0.00000 -0.00465 -0.00008 -0.00473 0.05230 D81 0.06701 -0.00000 -0.00501 -0.00007 -0.00508 0.06193 D82 -3.07396 -0.00000 -0.00483 -0.00007 -0.00490 -3.07886 D83 -3.13858 -0.00000 0.00003 -0.00000 0.00003 -3.13855 D84 0.00784 -0.00000 -0.00033 -0.00001 -0.00034 0.00749 D85 0.00238 0.00000 -0.00014 0.00000 -0.00014 0.00223 D86 -3.13439 -0.00000 -0.00051 -0.00001 -0.00052 -3.13490 D87 3.13883 0.00000 -0.00004 0.00001 -0.00003 3.13880 D88 -0.00146 0.00000 -0.00008 0.00000 -0.00007 -0.00153 D89 -0.00214 -0.00000 0.00014 0.00000 0.00014 -0.00200 D90 3.14075 -0.00000 0.00010 -0.00000 0.00010 3.14085 D91 -0.00078 -0.00000 0.00006 -0.00000 0.00005 -0.00072 D92 -3.14091 -0.00000 -0.00006 -0.00001 -0.00007 -3.14098 D93 3.13610 0.00000 0.00041 0.00001 0.00042 3.13652 D94 -0.00404 0.00000 0.00030 -0.00000 0.00030 -0.00374 D95 -0.00108 0.00000 0.00003 0.00001 0.00004 -0.00104 D96 3.14086 0.00000 -0.00003 0.00001 -0.00002 3.14084 D97 3.13906 0.00000 0.00015 0.00001 0.00016 3.13922 D98 -0.00219 0.00000 0.00009 0.00002 0.00010 -0.00209 D99 0.00131 -0.00000 -0.00004 -0.00000 -0.00004 0.00127 D100 -3.14103 0.00000 -0.00000 -0.00000 -0.00001 -3.14104 D101 -3.14063 -0.00000 0.00002 -0.00001 0.00002 -3.14061 D102 0.00022 -0.00000 0.00006 -0.00001 0.00005 0.00027 D103 0.00031 0.00000 -0.00005 -0.00000 -0.00005 0.00027 D104 3.14059 0.00000 -0.00001 0.00000 -0.00001 3.14059 D105 -3.14052 -0.00000 -0.00008 -0.00000 -0.00008 -3.14061 D106 -0.00025 -0.00000 -0.00004 0.00000 -0.00004 -0.00029 Item Value Threshold Converged? Maximum Force 0.000056 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.020409 0.000006 NO RMS Displacement 0.003308 0.000004 NO Predicted change in Energy=-6.810248D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198892 5.357481 7.722281 2 9 0 -0.349124 7.418596 1.468580 3 9 0 2.951643 10.149342 4.814922 4 8 0 2.729180 5.925668 5.047960 5 1 0 1.784668 5.732463 4.978349 6 7 0 5.157723 6.087597 1.632665 7 7 0 4.906545 8.149687 2.525964 8 7 0 4.745721 7.199000 3.471567 9 7 0 1.883176 7.728161 8.746466 10 7 0 -0.104465 9.146052 15.942995 11 6 0 5.151998 7.432913 1.445097 12 6 0 4.893810 5.979700 2.921692 13 6 0 4.413732 7.549035 4.828790 14 6 0 2.913704 7.316982 5.135093 15 6 0 2.014222 8.094590 4.122911 16 6 0 1.193977 7.391231 3.235530 17 6 0 0.434368 8.106088 2.322134 18 6 0 0.418104 9.501506 2.305900 19 6 0 1.256997 10.200127 3.159855 20 6 0 2.044868 9.486384 4.023815 21 6 0 2.562564 7.842272 6.471053 22 6 0 2.205874 7.121874 7.593326 23 6 0 1.767933 5.504967 9.339914 24 6 0 1.642844 6.851926 9.725414 25 6 0 1.270806 7.321317 11.068405 26 6 0 1.072601 6.427935 12.129082 27 6 0 0.718844 6.893035 13.385454 28 6 0 0.559031 8.268543 13.596349 29 6 0 0.756976 9.171267 12.542576 30 6 0 1.110007 8.695844 11.291091 31 6 0 0.193182 8.752441 14.890940 32 1 0 5.340382 7.899406 0.487402 33 1 0 4.802479 5.067209 3.492751 34 1 0 1.168370 6.308487 3.197624 35 1 0 -0.296958 9.996551 1.648176 36 1 0 2.577313 8.920295 6.596394 37 1 0 1.616601 4.621934 9.946389 38 1 0 1.196035 5.359866 11.987699 39 1 0 0.567168 6.197312 14.203202 40 1 0 0.632854 10.235593 12.709706 41 1 0 1.264511 9.385693 10.469165 42 1 0 4.667425 8.597307 4.970715 43 1 0 4.998420 6.932319 5.515607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060408 0.000000 3 F 5.655201 5.435995 0.000000 4 O 2.784965 4.951439 4.235943 0.000000 5 H 2.800242 4.440112 4.571363 0.966580 0.000000 6 N 6.809638 5.667790 5.611713 4.193839 4.764161 7 N 6.490724 5.410601 3.613805 4.005951 4.647933 8 N 5.286407 5.478835 3.705109 2.858816 3.631661 9 N 2.601684 7.618833 4.739280 4.200434 4.265117 10 N 9.340175 14.579186 11.583626 11.709065 11.638079 11 C 7.240945 5.501191 4.855540 4.595918 5.168589 12 C 5.540342 5.627639 4.974158 3.034726 3.736005 13 C 4.252142 5.830337 2.983202 2.349696 3.199107 14 C 3.323273 4.909144 2.850650 1.406199 1.951921 15 C 4.525631 3.617713 2.362126 2.463961 2.522720 16 C 5.027616 2.346066 3.631947 2.790989 2.477467 17 C 6.311099 1.347241 4.089689 4.177382 3.809578 18 C 7.048498 2.372394 3.624046 5.064245 4.818212 19 C 6.719681 3.630007 2.369315 4.899312 4.852358 20 C 5.545287 4.066469 1.373902 3.767738 3.882108 21 C 2.805712 5.803633 2.866482 2.392974 2.698997 22 C 1.769113 6.642934 4.176273 2.860707 2.990984 23 C 1.680540 8.372682 6.591429 4.418354 4.367526 24 C 2.560293 8.512600 6.057956 4.890465 4.879338 25 C 3.989304 9.736030 7.066044 6.349838 6.314847 26 C 4.672719 10.800417 8.418824 7.289637 7.219675 27 C 6.051446 11.976170 9.436257 8.630820 8.553498 28 C 6.757818 12.191388 9.293839 9.125435 9.066632 29 C 6.313425 11.266264 8.092579 8.401950 8.372518 30 C 5.006670 10.012100 6.888036 7.019421 7.006248 31 C 8.181583 13.499370 10.539761 10.550174 10.483919 32 H 8.286967 5.793476 5.430996 5.613618 6.124325 33 H 4.975123 6.013759 5.567926 2.730238 3.428812 34 H 4.736972 2.554354 4.532977 2.450800 1.970433 35 H 8.040210 2.584729 4.539277 6.106400 5.797039 36 H 3.755592 6.092094 2.196433 3.374685 3.661780 37 H 2.413866 9.141042 7.659407 5.189620 5.093421 38 H 4.381726 10.829486 8.801702 7.129561 7.043885 39 H 6.735739 12.825823 10.461551 9.410980 9.316454 40 H 7.150026 11.630248 8.228720 9.037278 9.021017 41 H 4.964366 9.353278 5.949793 6.595945 6.615566 42 H 4.915409 6.230576 2.318834 3.301578 4.064196 43 H 3.897035 6.723922 3.876788 2.526162 3.472248 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 2.187813 1.350494 0.000000 9 N 8.001267 6.929148 6.024843 0.000000 10 N 15.550895 14.356869 13.522272 7.599419 0.000000 11 C 1.358341 1.319957 2.079990 8.005146 15.516259 12 C 1.320183 2.205812 1.345729 6.785944 14.302548 13 C 3.592289 2.430361 1.440415 4.667331 12.103310 14 C 4.337513 3.387088 2.477403 3.777972 11.369503 15 C 4.484523 3.304361 2.947442 4.639904 12.054410 16 C 4.469891 3.855113 3.564765 5.564075 12.893603 17 C 5.182640 4.477032 4.553216 6.596508 13.671128 18 C 5.879797 4.692754 5.038708 6.839012 13.651732 19 C 5.870339 4.233831 4.612497 6.141086 12.898578 20 C 5.192226 3.495641 3.582137 5.041917 12.116201 21 C 5.764004 4.599182 3.765221 2.377413 9.926257 22 C 6.731465 5.833368 4.842073 1.342181 8.896737 23 C 8.439895 7.954580 6.795180 2.303921 7.769431 24 C 8.856137 8.010493 6.989915 1.335622 6.853789 25 C 10.279270 9.320842 8.354756 2.435553 5.383554 26 C 11.268488 10.482530 9.436043 3.713450 4.829035 27 C 12.588901 11.706602 10.704882 4.855236 3.506414 28 C 13.001317 11.894050 11.008338 5.056356 2.591717 29 C 12.161487 10.890136 10.103620 4.214420 3.507929 30 C 10.792226 9.567624 8.752366 2.830073 4.828856 31 C 14.405899 13.246574 12.391161 6.454439 1.162043 32 H 2.151196 2.099188 3.122408 8.955096 16.433985 33 H 2.151118 3.232209 2.132652 6.573015 13.990127 34 H 4.291017 4.220793 3.696688 5.772007 13.119313 35 H 6.710716 5.590873 6.048112 7.764296 14.321391 36 H 6.270670 4.752637 4.174852 2.554569 9.726349 37 H 9.154546 8.850507 7.639108 3.340587 7.706426 38 H 11.110864 10.539232 9.407826 4.072662 5.627688 39 H 13.382961 12.609514 11.559917 5.818191 3.488988 40 H 12.664168 11.239397 10.558399 4.853637 3.490687 41 H 10.203836 8.825336 8.115838 2.469382 5.647508 42 H 4.204951 2.496868 2.051545 4.771138 11.977604 43 H 3.976956 3.229302 2.076794 4.558131 11.818226 11 12 13 14 15 11 C 0.000000 12 C 2.087779 0.000000 13 C 3.465242 2.516011 0.000000 14 C 4.317345 3.257037 1.548468 0.000000 15 C 4.177815 3.769312 2.559989 1.561491 0.000000 16 C 4.344343 3.972365 3.595859 2.563457 1.398199 17 C 4.845451 4.976708 4.735924 3.831780 2.395594 18 C 5.237347 5.728373 5.112941 4.359415 2.797952 19 C 5.076308 5.576302 4.447315 3.867656 2.436011 20 C 4.529987 4.650589 3.164304 2.587686 1.395653 21 C 5.668596 4.637009 2.491955 1.477842 2.424482 22 C 6.824743 5.509422 3.563672 2.565541 3.609251 23 C 8.803239 7.154723 5.615043 4.719821 5.829574 24 C 9.011956 7.590797 5.669277 4.785646 5.750668 25 C 10.377098 9.016376 6.990181 6.156567 7.027838 26 C 11.480374 9.978907 8.106434 7.286696 8.231839 27 C 12.748194 11.302869 9.343395 8.547842 9.429552 28 C 13.017164 11.746379 9.604504 8.834184 9.586129 29 C 12.062012 10.948101 8.689419 7.934775 8.580832 30 C 10.718035 9.578175 7.347863 6.561317 7.249960 31 C 14.391723 13.154729 10.977617 10.229288 10.940722 32 H 1.081797 3.132167 4.452987 5.275322 4.931365 33 H 3.148270 1.080319 2.845274 3.365448 4.163714 34 H 4.494994 3.750086 3.838233 2.795897 2.182151 35 H 6.025330 6.685881 6.188476 5.444908 3.883725 36 H 5.947871 5.245636 2.894342 2.195261 2.667767 37 H 9.626661 7.869561 6.525464 5.665186 6.791932 38 H 11.449613 9.810720 8.148375 7.330682 8.366783 39 H 13.613105 12.084687 10.222662 9.433477 10.358856 40 H 12.456689 11.492328 9.144478 8.431805 8.956848 41 H 10.017969 9.040849 6.716006 5.954135 6.519506 42 H 3.744410 3.331909 1.087832 2.177565 2.830368 43 H 4.104051 2.765289 1.092664 2.153787 3.492265 16 17 18 19 20 16 C 0.000000 17 C 1.386478 0.000000 18 C 2.432992 1.395607 0.000000 19 C 2.810622 2.400728 1.386020 0.000000 20 C 2.394801 2.719310 2.365972 1.369889 0.000000 21 C 3.541902 4.670369 4.969936 4.269428 2.993340 22 C 4.481838 5.647334 6.067590 5.480116 4.284652 23 C 6.414898 7.602202 8.201934 7.778092 6.647502 24 C 6.527704 7.605386 7.973045 7.380101 6.293665 25 C 7.833563 8.821154 9.069830 8.416228 7.410327 26 C 8.946392 9.969944 10.313589 9.731930 8.717498 27 C 10.173244 11.133260 11.386443 10.760545 9.804289 28 C 10.417264 11.276075 11.358446 10.636662 9.763414 29 C 9.485810 10.280862 10.247606 9.452197 8.621326 30 C 8.160951 9.013683 9.047733 8.270517 7.369682 31 C 11.777226 12.587725 12.609319 11.867849 11.048159 32 H 5.000313 5.241940 5.486573 5.395309 5.087743 33 H 4.299829 5.448443 6.347783 6.247248 5.235986 34 H 1.083710 2.129932 3.399035 3.892832 3.398509 35 H 3.395625 2.136096 1.090405 2.177474 3.374623 36 H 3.942976 4.850201 4.838215 3.897563 2.687400 37 H 7.272086 8.465593 9.144599 8.792189 7.676143 38 H 8.984815 10.076956 10.559148 10.067903 9.009557 39 H 11.050256 12.034153 12.348511 11.766643 10.799144 40 H 9.907838 10.605463 10.431883 9.570291 8.831750 41 H 7.503887 8.288585 8.207845 7.354547 6.493199 42 H 4.065750 5.017475 5.096621 4.180821 2.926582 43 H 4.459051 5.692678 6.154855 5.497853 4.179971 21 22 23 24 25 21 C 0.000000 22 C 1.380470 0.000000 23 C 3.784812 2.420073 0.000000 24 C 3.523852 2.221637 1.406611 0.000000 25 C 4.803715 3.604206 2.556158 1.470498 0.000000 26 C 6.019438 4.726409 3.019075 2.506505 1.400875 27 C 7.218677 5.984344 4.403829 3.775097 2.420083 28 C 7.413885 6.329552 5.216899 4.262111 2.791838 29 C 6.472231 5.549270 4.972005 3.755065 2.420644 30 C 5.106003 4.165545 3.797585 2.476952 1.401702 31 C 8.794139 7.743697 6.621164 5.691760 4.221512 32 H 6.597243 7.805374 9.841885 10.005492 11.351355 33 H 4.646341 5.270553 6.602229 7.212115 8.657035 34 H 3.874481 4.589140 6.223572 6.567533 7.936341 35 H 6.006489 7.062063 9.143354 8.882188 9.917433 36 H 1.085385 2.089536 4.454937 3.865508 4.925706 37 H 4.831499 3.483368 1.081878 2.241067 2.943665 38 H 6.201865 4.840967 2.712727 2.746601 2.167483 39 H 8.153136 6.872455 5.056951 4.651471 3.403740 40 H 6.955038 6.192494 5.918000 4.623341 3.404975 41 H 4.477945 3.779086 4.072920 2.667635 2.149599 42 H 2.692867 3.887702 6.087654 5.899289 7.095562 43 H 2.770251 3.485852 5.205642 5.384127 6.699253 26 27 28 29 30 26 C 0.000000 27 C 1.385616 0.000000 28 C 2.409245 1.400728 0.000000 29 C 2.792215 2.429452 1.401617 0.000000 30 C 2.418065 2.790965 2.408397 1.384512 0.000000 31 C 3.715449 2.449530 1.429674 2.451141 3.715197 32 H 12.486309 13.737946 13.958584 12.959648 11.629707 33 H 9.505250 10.857039 11.416571 10.728874 9.360312 34 H 8.932770 10.214482 10.599367 9.782274 8.438428 35 H 11.156168 12.183076 12.102791 10.976330 9.831439 36 H 6.251932 7.324959 7.314206 6.223640 4.923773 37 H 2.884740 4.217942 5.266728 5.308067 4.319908 38 H 1.084434 2.128858 3.384365 3.876524 3.409019 39 H 2.147236 1.084319 2.158317 3.411468 3.875271 40 H 3.876695 3.411265 2.158905 1.084495 2.147318 41 H 3.397129 3.875028 3.394850 2.145368 1.084124 42 H 8.298865 9.450062 9.559736 8.541319 7.253419 43 H 7.707432 8.958282 9.316225 8.507704 7.182338 31 32 33 34 35 31 C 0.000000 32 H 15.319375 0.000000 33 H 12.835313 4.164469 0.000000 34 H 11.985722 5.223219 3.851574 0.000000 35 H 13.310103 6.125766 7.328378 4.260256 0.000000 36 H 8.632019 6.782076 5.424965 4.512017 5.822767 37 H 6.598166 10.680862 7.210932 6.970739 10.070181 38 H 4.576471 12.485260 9.233431 8.841158 11.429506 39 H 2.672365 14.622034 11.572760 11.022547 13.145706 40 H 2.674104 13.304259 11.360028 10.304787 11.103114 41 H 4.593566 10.883812 8.935149 7.896438 8.978929 42 H 10.883648 4.586941 3.829388 4.541578 6.135327 43 H 10.691119 5.131768 2.758438 4.520121 7.237925 36 37 38 39 40 36 H 0.000000 37 H 5.533656 0.000000 38 H 6.606872 2.210965 0.000000 39 H 8.325794 4.658711 2.450560 0.000000 40 H 6.548551 6.333787 4.960966 4.306107 0.000000 41 H 4.115629 4.805274 4.303245 4.959344 2.478174 42 H 2.667531 7.061760 8.471697 10.383203 8.879963 43 H 3.313896 6.033772 7.669336 9.780109 9.040179 41 42 43 41 H 0.000000 42 H 6.514164 0.000000 43 H 6.670746 1.782877 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167928 0.0585087 0.0553862 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6747150383 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= 0.004709 -0.002582 0.001482 Rot= 1.000000 0.000044 -0.000012 -0.000171 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3198. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3220. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3197 995. Error on total polarization charges = 0.01019 SCF Done: E(RPBE1PBE) = -1753.10334348 A.U. after 8 cycles NFock= 8 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 -0.000009925 -0.000030861 0.000013319 2 9 0.000006520 0.000002474 0.000011145 3 9 0.000032589 0.000021090 0.000030208 4 8 -0.000038909 -0.000050788 -0.000016666 5 1 0.000030338 0.000002652 0.000014155 6 7 -0.000008839 -0.000012336 0.000021015 7 7 -0.000008177 -0.000021343 -0.000024035 8 7 -0.000014579 -0.000007761 0.000033815 9 7 0.000005245 -0.000020068 -0.000045231 10 7 -0.000002989 0.000008975 0.000022798 11 6 0.000013555 0.000041113 -0.000020665 12 6 0.000006640 -0.000008365 -0.000026569 13 6 -0.000001086 -0.000024064 -0.000000092 14 6 0.000044913 0.000097095 -0.000026312 15 6 -0.000001454 -0.000049976 0.000014622 16 6 -0.000004886 0.000027095 -0.000011036 17 6 -0.000016392 -0.000042028 -0.000025053 18 6 0.000006532 0.000037320 0.000017838 19 6 0.000033171 -0.000000924 0.000032977 20 6 -0.000070968 -0.000004160 -0.000074654 21 6 -0.000024515 -0.000016747 0.000020921 22 6 -0.000003017 0.000061557 0.000026487 23 6 0.000007358 0.000029843 -0.000009072 24 6 0.000000024 -0.000032258 0.000009704 25 6 -0.000004912 -0.000004978 0.000012934 26 6 0.000005558 -0.000011631 -0.000012922 27 6 -0.000001930 -0.000006850 0.000021496 28 6 -0.000003098 0.000005633 0.000018726 29 6 0.000002182 0.000017903 -0.000008641 30 6 0.000003243 0.000004930 0.000005460 31 6 0.000013395 -0.000017332 -0.000040524 32 1 -0.000002866 -0.000001055 -0.000000017 33 1 -0.000002095 0.000010212 0.000006795 34 1 0.000009675 0.000004861 0.000023376 35 1 -0.000001905 -0.000012422 -0.000000671 36 1 -0.000001409 -0.000002139 -0.000014174 37 1 0.000004554 0.000002381 -0.000001004 38 1 -0.000000298 0.000009124 0.000003712 39 1 0.000002601 0.000003503 -0.000005628 40 1 0.000003111 -0.000004896 -0.000002328 41 1 0.000000581 -0.000001699 0.000001204 42 1 0.000004277 -0.000010122 -0.000000357 43 1 -0.000011811 0.000007039 0.000002944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097095 RMS 0.000022621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049703 RMS 0.000010611 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -8.64D-08 DEPred=-6.81D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.03D-02 DXMaxT set to 1.43D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00052 0.00255 0.00616 0.00941 0.01190 Eigenvalues --- 0.01255 0.01481 0.01575 0.01719 0.01795 Eigenvalues --- 0.01818 0.01889 0.02012 0.02055 0.02074 Eigenvalues --- 0.02077 0.02138 0.02142 0.02173 0.02179 Eigenvalues --- 0.02181 0.02193 0.02209 0.02215 0.02267 Eigenvalues --- 0.02276 0.02302 0.02340 0.02411 0.02460 Eigenvalues --- 0.02497 0.02528 0.02663 0.03759 0.04597 Eigenvalues --- 0.05530 0.06146 0.06550 0.07075 0.07496 Eigenvalues --- 0.08085 0.08498 0.09375 0.11950 0.13034 Eigenvalues --- 0.15764 0.15868 0.15976 0.16000 0.16001 Eigenvalues --- 0.16003 0.16005 0.16009 0.16062 0.16310 Eigenvalues --- 0.16924 0.17654 0.19813 0.22042 0.22268 Eigenvalues --- 0.22988 0.23160 0.23581 0.23782 0.23809 Eigenvalues --- 0.23956 0.24061 0.24655 0.24914 0.24985 Eigenvalues --- 0.25060 0.25182 0.25391 0.25866 0.26980 Eigenvalues --- 0.27573 0.28302 0.31535 0.33431 0.34375 Eigenvalues --- 0.34720 0.34893 0.35057 0.35212 0.35327 Eigenvalues --- 0.35371 0.35444 0.35495 0.35578 0.35770 Eigenvalues --- 0.35825 0.36021 0.36350 0.36813 0.39268 Eigenvalues --- 0.39925 0.41205 0.41764 0.42469 0.42743 Eigenvalues --- 0.43669 0.44822 0.45483 0.45687 0.46559 Eigenvalues --- 0.46700 0.46773 0.47264 0.47937 0.48560 Eigenvalues --- 0.49133 0.50057 0.51867 0.52341 0.53461 Eigenvalues --- 0.54121 0.54340 0.55604 0.56929 0.59123 Eigenvalues --- 0.62641 0.72996 1.28059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-9.29740789D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.46455 -0.50335 0.03880 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00119128 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34314 0.00003 -0.00000 0.00007 0.00006 3.34320 R2 3.17576 -0.00001 0.00003 0.00000 0.00003 3.17579 R3 2.54592 -0.00001 -0.00001 -0.00002 -0.00003 2.54588 R4 2.59630 0.00005 -0.00000 0.00006 0.00006 2.59636 R5 1.82657 -0.00003 -0.00000 -0.00002 -0.00002 1.82655 R6 2.65733 0.00005 -0.00003 0.00004 0.00002 2.65735 R7 2.56689 0.00002 -0.00000 0.00002 0.00001 2.56691 R8 2.49478 -0.00000 -0.00001 -0.00002 -0.00003 2.49475 R9 2.55206 0.00002 -0.00000 0.00001 0.00001 2.55207 R10 2.49436 -0.00001 0.00000 -0.00001 -0.00001 2.49435 R11 2.54306 -0.00000 0.00001 0.00001 0.00002 2.54308 R12 2.72199 0.00000 -0.00000 -0.00001 -0.00002 2.72197 R13 2.53635 -0.00003 -0.00002 -0.00004 -0.00006 2.53629 R14 2.52396 0.00002 0.00002 0.00002 0.00003 2.52399 R15 2.19594 0.00002 0.00000 0.00001 0.00001 2.19595 R16 2.04430 -0.00000 -0.00000 -0.00000 -0.00001 2.04429 R17 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92618 -0.00002 -0.00003 -0.00004 -0.00008 2.92611 R19 2.05570 -0.00001 -0.00001 -0.00001 -0.00002 2.05569 R20 2.06484 -0.00001 -0.00000 -0.00001 -0.00001 2.06483 R21 2.95079 -0.00002 0.00007 -0.00001 0.00006 2.95085 R22 2.79272 0.00001 -0.00001 0.00002 0.00001 2.79273 R23 2.64221 -0.00003 0.00001 -0.00001 -0.00001 2.64221 R24 2.63740 0.00001 -0.00000 0.00000 -0.00000 2.63740 R25 2.62006 -0.00001 -0.00001 -0.00001 -0.00002 2.62005 R26 2.04791 -0.00001 -0.00000 -0.00001 -0.00001 2.04790 R27 2.63731 0.00003 0.00002 0.00004 0.00005 2.63737 R28 2.61920 0.00001 -0.00002 -0.00000 -0.00002 2.61918 R29 2.06057 -0.00000 -0.00000 -0.00000 -0.00001 2.06056 R30 2.58872 -0.00004 -0.00001 -0.00004 -0.00005 2.58867 R31 2.60871 0.00000 0.00002 0.00000 0.00003 2.60874 R32 2.05108 -0.00000 -0.00000 -0.00001 -0.00001 2.05107 R33 2.65811 -0.00003 -0.00002 -0.00003 -0.00005 2.65806 R34 2.04445 -0.00000 -0.00000 -0.00000 -0.00000 2.04445 R35 2.77884 0.00001 0.00002 0.00001 0.00003 2.77887 R36 2.64727 0.00000 -0.00000 -0.00000 -0.00001 2.64727 R37 2.64883 0.00000 0.00001 0.00001 0.00002 2.64885 R38 2.61844 0.00001 -0.00000 0.00000 -0.00000 2.61843 R39 2.04928 -0.00001 -0.00001 -0.00001 -0.00002 2.04927 R40 2.64699 0.00000 0.00000 0.00001 0.00001 2.64700 R41 2.04907 -0.00001 0.00000 -0.00001 -0.00001 2.04906 R42 2.64867 0.00001 -0.00000 0.00001 0.00001 2.64868 R43 2.70169 -0.00002 -0.00001 -0.00002 -0.00003 2.70166 R44 2.61635 -0.00001 -0.00000 -0.00001 -0.00001 2.61634 R45 2.04940 -0.00001 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 A1 1.55444 -0.00000 0.00001 -0.00002 -0.00001 1.55443 A2 1.90759 0.00001 0.00002 0.00001 0.00003 1.90761 A3 1.78742 0.00001 -0.00000 0.00001 0.00001 1.78742 A4 1.78569 0.00002 -0.00001 0.00002 0.00001 1.78570 A5 1.91624 -0.00001 -0.00000 -0.00002 -0.00002 1.91622 A6 2.11312 0.00000 -0.00001 -0.00001 -0.00002 2.11310 A7 2.25306 0.00001 0.00002 0.00003 0.00005 2.25311 A8 1.95695 0.00001 0.00002 0.00001 0.00003 1.95698 A9 2.01035 -0.00002 0.00001 -0.00002 -0.00001 2.01033 A10 2.15148 0.00001 0.00000 0.00001 0.00002 2.15150 A11 2.12133 0.00001 -0.00001 0.00001 -0.00000 2.12133 A12 1.92507 0.00000 0.00000 0.00000 0.00001 1.92508 A13 2.21687 0.00001 -0.00001 0.00002 0.00001 2.21689 A14 2.14124 -0.00001 0.00000 -0.00003 -0.00002 2.14121 A15 1.95330 0.00000 0.00000 0.00001 0.00001 1.95331 A16 1.87900 -0.00001 0.00000 -0.00001 -0.00000 1.87900 A17 1.90898 0.00001 0.00000 0.00004 0.00004 1.90902 A18 1.92252 0.00000 0.00001 0.00000 0.00001 1.92253 A19 1.88540 -0.00001 -0.00003 -0.00003 -0.00006 1.88535 A20 1.91462 -0.00000 0.00001 -0.00001 0.00000 1.91463 A21 1.83706 -0.00001 -0.00000 -0.00006 -0.00006 1.83700 A22 1.95731 0.00000 -0.00001 0.00001 -0.00000 1.95731 A23 1.95683 -0.00001 0.00004 -0.00004 -0.00000 1.95683 A24 1.93389 0.00001 0.00004 0.00008 0.00012 1.93401 A25 1.93448 0.00002 0.00012 0.00009 0.00021 1.93469 A26 1.84638 -0.00001 -0.00019 -0.00006 -0.00025 1.84613 A27 2.09303 0.00000 -0.00002 0.00002 -0.00000 2.09302 A28 2.12939 0.00000 0.00000 -0.00001 -0.00001 2.12937 A29 2.05949 -0.00000 0.00002 -0.00001 0.00001 2.05950 A30 2.07162 0.00001 -0.00001 0.00001 -0.00000 2.07161 A31 2.13964 -0.00003 0.00001 -0.00009 -0.00008 2.13956 A32 2.07048 0.00002 0.00000 0.00008 0.00008 2.07056 A33 2.06337 0.00000 0.00001 0.00002 0.00003 2.06339 A34 2.08987 0.00001 -0.00001 0.00000 -0.00001 2.08987 A35 2.12889 -0.00002 -0.00000 -0.00002 -0.00002 2.12887 A36 2.08261 0.00001 -0.00000 0.00002 0.00002 2.08263 A37 2.05850 -0.00002 0.00000 -0.00004 -0.00004 2.05846 A38 2.14089 0.00001 -0.00000 0.00002 0.00002 2.14091 A39 2.06469 -0.00002 0.00002 -0.00003 -0.00001 2.06468 A40 2.04296 -0.00001 0.00002 -0.00003 -0.00000 2.04295 A41 2.08441 -0.00001 -0.00000 -0.00001 -0.00001 2.08440 A42 2.15524 0.00002 -0.00002 0.00003 0.00001 2.15525 A43 2.22789 0.00000 0.00001 -0.00002 -0.00000 2.22789 A44 2.04227 -0.00001 -0.00002 -0.00004 -0.00006 2.04221 A45 2.01301 0.00001 0.00001 0.00006 0.00006 2.01307 A46 1.96810 -0.00001 -0.00001 -0.00001 -0.00002 1.96809 A47 2.19043 -0.00001 -0.00000 -0.00005 -0.00005 2.19037 A48 2.12334 0.00002 0.00001 0.00006 0.00007 2.12341 A49 1.95050 0.00001 -0.00001 0.00002 0.00001 1.95051 A50 2.09883 -0.00001 -0.00005 -0.00000 -0.00005 2.09878 A51 2.23384 -0.00000 0.00006 -0.00001 0.00005 2.23388 A52 1.99473 -0.00001 -0.00000 0.00000 -0.00000 1.99473 A53 2.10077 0.00001 -0.00003 0.00002 -0.00002 2.10075 A54 2.18764 -0.00000 0.00004 -0.00002 0.00002 2.18767 A55 2.12202 0.00000 0.00003 0.00000 0.00003 2.12205 A56 2.07960 -0.00000 -0.00001 -0.00001 -0.00002 2.07958 A57 2.08157 0.00000 -0.00002 0.00001 -0.00001 2.08155 A58 2.10434 -0.00000 0.00001 -0.00000 0.00001 2.10435 A59 2.10981 0.00000 0.00002 0.00000 0.00002 2.10983 A60 2.06903 -0.00000 -0.00003 0.00000 -0.00003 2.06900 A61 2.08894 -0.00000 0.00001 -0.00000 0.00000 2.08894 A62 2.09920 0.00000 -0.00000 0.00000 -0.00000 2.09920 A63 2.09505 0.00000 -0.00000 0.00000 -0.00000 2.09504 A64 2.09804 0.00000 -0.00001 0.00000 -0.00001 2.09803 A65 2.09198 -0.00001 0.00000 -0.00001 -0.00001 2.09197 A66 2.09317 0.00000 0.00001 0.00001 0.00002 2.09318 A67 2.08799 -0.00000 0.00000 -0.00001 -0.00000 2.08798 A68 2.09446 0.00000 -0.00000 0.00000 -0.00000 2.09446 A69 2.10074 0.00000 -0.00000 0.00000 0.00000 2.10074 A70 2.10550 0.00000 0.00001 0.00000 0.00001 2.10551 A71 2.07966 -0.00000 -0.00001 -0.00001 -0.00002 2.07964 A72 2.09802 -0.00000 -0.00000 0.00001 0.00001 2.09803 A73 3.14189 -0.00000 -0.00001 -0.00000 -0.00001 3.14188 A74 3.14127 0.00000 -0.00003 0.00000 -0.00003 3.14125 D1 -0.00606 -0.00000 0.00006 -0.00021 -0.00015 -0.00622 D2 3.08103 -0.00001 0.00004 -0.00028 -0.00024 3.08079 D3 0.00161 0.00000 -0.00001 0.00019 0.00018 0.00178 D4 3.13723 0.00000 0.00020 0.00012 0.00032 3.13755 D5 -2.86261 -0.00001 -0.00008 -0.00068 -0.00076 -2.86338 D6 -0.75841 -0.00000 -0.00003 -0.00063 -0.00066 -0.75907 D7 1.31592 -0.00001 -0.00025 -0.00073 -0.00098 1.31494 D8 0.00216 -0.00000 0.00004 -0.00017 -0.00013 0.00203 D9 3.13604 0.00000 0.00000 0.00003 0.00003 3.13607 D10 -0.00503 0.00000 -0.00001 0.00008 0.00007 -0.00496 D11 3.13806 0.00000 -0.00002 0.00006 0.00005 3.13811 D12 -0.00463 -0.00000 0.00004 -0.00012 -0.00008 -0.00471 D13 -3.10780 -0.00001 -0.00000 -0.00019 -0.00019 -3.10798 D14 0.00151 0.00000 -0.00005 0.00019 0.00013 0.00165 D15 -3.13252 -0.00000 -0.00001 -0.00001 -0.00002 -3.13254 D16 0.00641 0.00000 -0.00002 0.00003 0.00001 0.00642 D17 -3.13661 0.00000 -0.00002 0.00004 0.00003 -3.13658 D18 3.10560 0.00000 0.00003 0.00010 0.00012 3.10572 D19 -0.03742 0.00000 0.00003 0.00011 0.00014 -0.03728 D20 1.78218 -0.00000 0.00009 -0.00013 -0.00004 1.78213 D21 -0.33289 -0.00000 0.00007 -0.00013 -0.00006 -0.33295 D22 -2.41230 -0.00000 0.00006 -0.00014 -0.00008 -2.41238 D23 -1.31283 -0.00000 0.00003 -0.00021 -0.00017 -1.31300 D24 2.85529 -0.00000 0.00002 -0.00021 -0.00019 2.85510 D25 0.77588 -0.00000 0.00001 -0.00022 -0.00021 0.77567 D26 0.00899 0.00000 -0.00009 0.00018 0.00008 0.00907 D27 -3.08048 0.00001 -0.00008 0.00025 0.00017 -3.08031 D28 -0.00787 -0.00000 0.00009 -0.00003 0.00005 -0.00782 D29 -3.14012 -0.00000 0.00002 -0.00009 -0.00007 -3.14019 D30 1.14856 0.00001 -0.00006 0.00024 0.00019 1.14875 D31 -0.97098 0.00000 -0.00007 0.00023 0.00016 -0.97082 D32 -3.01534 0.00000 0.00006 0.00021 0.00026 -3.01508 D33 -3.04490 0.00000 -0.00004 0.00024 0.00019 -3.04471 D34 1.11875 0.00000 -0.00006 0.00023 0.00017 1.11891 D35 -0.92562 -0.00000 0.00007 0.00020 0.00027 -0.92535 D36 -0.95394 -0.00000 -0.00004 0.00021 0.00017 -0.95377 D37 -3.07347 -0.00000 -0.00006 0.00020 0.00014 -3.07333 D38 1.16535 -0.00001 0.00007 0.00018 0.00024 1.16559 D39 -0.04196 0.00000 0.00020 0.00006 0.00025 -0.04171 D40 -3.12805 0.00000 0.00018 0.00011 0.00030 -3.12775 D41 2.00518 -0.00001 0.00022 0.00003 0.00026 2.00543 D42 -1.08090 -0.00001 0.00021 0.00009 0.00030 -1.08060 D43 -2.18027 0.00001 0.00028 0.00014 0.00042 -2.17985 D44 1.01683 0.00001 0.00027 0.00020 0.00047 1.01730 D45 0.09998 0.00000 -0.00025 0.00019 -0.00006 0.09991 D46 -3.03470 0.00000 -0.00009 0.00016 0.00007 -3.03464 D47 -1.94725 0.00001 -0.00035 0.00023 -0.00012 -1.94737 D48 1.20126 0.00001 -0.00019 0.00020 0.00001 1.20127 D49 2.23859 -0.00000 -0.00036 0.00013 -0.00023 2.23836 D50 -0.89609 -0.00000 -0.00020 0.00010 -0.00010 -0.89619 D51 -3.11004 0.00000 0.00005 0.00010 0.00015 -3.10989 D52 -0.02719 0.00000 0.00001 0.00012 0.00012 -0.02706 D53 -0.02176 0.00000 0.00006 0.00004 0.00011 -0.02165 D54 3.06109 0.00000 0.00002 0.00006 0.00008 3.06117 D55 0.05250 -0.00000 -0.00005 -0.00007 -0.00013 0.05237 D56 -3.12606 0.00000 -0.00005 -0.00016 -0.00022 -3.12628 D57 -3.03461 -0.00000 -0.00007 -0.00001 -0.00008 -3.03469 D58 0.07002 0.00000 -0.00007 -0.00011 -0.00017 0.06984 D59 3.13772 0.00000 0.00003 0.00004 0.00007 3.13779 D60 -0.05339 -0.00000 -0.00004 0.00002 -0.00003 -0.05342 D61 0.05250 -0.00000 0.00008 0.00003 0.00011 0.05261 D62 -3.13860 -0.00000 -0.00000 0.00001 0.00001 -3.13860 D63 -3.10804 -0.00000 -0.00006 -0.00004 -0.00010 -3.10814 D64 0.08445 -0.00000 -0.00001 -0.00005 -0.00006 0.08439 D65 0.08380 0.00000 0.00002 -0.00002 0.00000 0.08380 D66 -3.00689 0.00000 0.00007 -0.00003 0.00005 -3.00685 D67 -0.03618 -0.00000 -0.00002 -0.00004 -0.00006 -0.03624 D68 3.05200 -0.00000 -0.00007 -0.00004 -0.00011 3.05189 D69 3.06332 0.00000 0.00005 0.00001 0.00006 3.06338 D70 -0.04047 -0.00000 0.00005 0.00011 0.00015 -0.04032 D71 0.08237 -0.00000 0.00038 0.00002 0.00040 0.08277 D72 -3.11827 -0.00000 0.00036 -0.00006 0.00030 -3.11796 D73 -3.06603 0.00000 0.00022 0.00005 0.00027 -3.06577 D74 0.01651 -0.00000 0.00020 -0.00003 0.00017 0.01668 D75 0.00317 -0.00000 -0.00004 -0.00013 -0.00017 0.00300 D76 3.13488 -0.00000 0.00003 -0.00007 -0.00004 3.13484 D77 -3.13188 -0.00000 -0.00027 -0.00006 -0.00033 -3.13220 D78 -0.00017 -0.00000 -0.00020 0.00000 -0.00020 -0.00036 D79 -3.09010 -0.00000 -0.00206 0.00005 -0.00201 -3.09211 D80 0.05230 -0.00000 -0.00199 0.00002 -0.00197 0.05033 D81 0.06193 -0.00000 -0.00213 -0.00002 -0.00215 0.05978 D82 -3.07886 -0.00000 -0.00206 -0.00004 -0.00211 -3.08096 D83 -3.13855 -0.00000 0.00001 -0.00001 0.00000 -3.13855 D84 0.00749 -0.00000 -0.00014 -0.00001 -0.00015 0.00734 D85 0.00223 0.00000 -0.00006 0.00002 -0.00004 0.00219 D86 -3.13490 0.00000 -0.00022 0.00002 -0.00019 -3.13510 D87 3.13880 0.00000 -0.00001 0.00001 0.00000 3.13880 D88 -0.00153 0.00000 -0.00003 0.00002 -0.00001 -0.00154 D89 -0.00200 -0.00000 0.00006 -0.00002 0.00004 -0.00196 D90 3.14085 -0.00000 0.00004 -0.00001 0.00003 3.14088 D91 -0.00072 -0.00000 0.00002 -0.00001 0.00001 -0.00071 D92 -3.14098 -0.00000 -0.00003 -0.00001 -0.00004 -3.14102 D93 3.13652 -0.00000 0.00018 -0.00001 0.00016 3.13668 D94 -0.00374 -0.00000 0.00012 -0.00002 0.00011 -0.00363 D95 -0.00104 -0.00000 0.00002 -0.00000 0.00001 -0.00103 D96 3.14084 0.00000 -0.00001 0.00001 0.00000 3.14084 D97 3.13922 0.00000 0.00007 -0.00000 0.00007 3.13929 D98 -0.00209 0.00000 0.00004 0.00001 0.00005 -0.00203 D99 0.00127 0.00000 -0.00002 0.00000 -0.00001 0.00125 D100 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D101 -3.14061 -0.00000 0.00001 -0.00001 0.00000 -3.14061 D102 0.00027 -0.00000 0.00002 -0.00001 0.00002 0.00028 D103 0.00027 0.00000 -0.00002 0.00000 -0.00001 0.00025 D104 3.14059 0.00000 -0.00000 0.00000 -0.00000 3.14058 D105 -3.14061 -0.00000 -0.00003 0.00000 -0.00003 -3.14064 D106 -0.00029 -0.00000 -0.00002 0.00000 -0.00002 -0.00031 Item Value Threshold Converged? Maximum Force 0.000050 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.007248 0.000006 NO RMS Displacement 0.001191 0.000004 NO Predicted change in Energy=-4.645940D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200052 5.357478 7.722497 2 9 0 -0.350199 7.417924 1.469949 3 9 0 2.951948 10.149258 4.814487 4 8 0 2.729865 5.925583 5.048087 5 1 0 1.785344 5.732157 4.979372 6 7 0 5.157699 6.088211 1.632041 7 7 0 4.906263 8.150130 2.525649 8 7 0 4.745780 7.199290 3.471160 9 7 0 1.883171 7.728126 8.746372 10 7 0 -0.105417 9.146238 15.942581 11 6 0 5.151776 7.433560 1.444665 12 6 0 4.894017 5.980088 2.921079 13 6 0 4.414080 7.549127 4.828496 14 6 0 2.914180 7.316942 5.135121 15 6 0 2.014230 8.094380 4.123176 16 6 0 1.193603 7.390857 3.236284 17 6 0 0.433730 8.105532 2.322980 18 6 0 0.417580 9.500976 2.306425 19 6 0 1.256821 10.199739 3.159905 20 6 0 2.044871 9.486152 4.023794 21 6 0 2.562953 7.842274 6.471049 22 6 0 2.206297 7.121894 7.593361 23 6 0 1.769030 5.504971 9.340132 24 6 0 1.643161 6.851889 9.725419 25 6 0 1.270819 7.321304 11.068336 26 6 0 1.070603 6.427844 12.128565 27 6 0 0.716601 6.893002 13.384846 28 6 0 0.558547 8.268662 13.596106 29 6 0 0.758476 9.171469 12.542771 30 6 0 1.111732 8.695980 11.291381 31 6 0 0.192456 8.752601 14.890595 32 1 0 5.339917 7.900228 0.487010 33 1 0 4.802932 5.067512 3.492035 34 1 0 1.167965 6.308108 3.198723 35 1 0 -0.297711 9.995887 1.648858 36 1 0 2.577494 8.920314 6.596232 37 1 0 1.618364 4.621918 9.946740 38 1 0 1.192499 5.359647 11.986892 39 1 0 0.563332 6.197207 14.202232 40 1 0 0.635716 10.235908 12.710175 41 1 0 1.267765 9.385883 10.469793 42 1 0 4.667746 8.597387 4.970494 43 1 0 4.998919 6.932360 5.515132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059998 0.000000 3 F 5.655354 5.436018 0.000000 4 O 2.784945 4.951459 4.235955 0.000000 5 H 2.799483 4.440541 4.571536 0.966569 0.000000 6 N 6.809941 5.668452 5.611185 4.194066 4.764890 7 N 6.490741 5.411194 3.613120 4.005997 4.648386 8 N 5.286480 5.479202 3.704683 2.858835 3.631992 9 N 2.601673 7.617775 4.739608 4.200400 4.264241 10 N 9.340218 14.577519 11.583955 11.709033 11.637134 11 C 7.241131 5.502056 4.854890 4.596118 5.169313 12 C 5.540642 5.628050 4.973791 3.034912 3.736561 13 C 4.252116 5.830558 2.983070 2.349616 3.199125 14 C 3.323250 4.909160 2.850658 1.406210 1.951941 15 C 4.525514 3.617696 2.362150 2.463995 2.523006 16 C 5.027293 2.346060 3.631980 2.791013 2.477861 17 C 6.310823 1.347223 4.089724 4.177394 3.810012 18 C 7.048377 2.372400 3.624039 5.064267 4.818654 19 C 6.719704 3.630008 2.369313 4.899336 4.852740 20 C 5.545308 4.066454 1.373934 3.767764 3.882392 21 C 2.805715 5.803234 2.866651 2.392987 2.698587 22 C 1.769147 6.642249 4.176490 2.860717 2.990235 23 C 1.680558 8.371995 6.591674 4.418345 4.366704 24 C 2.560290 8.511561 6.058286 4.890440 4.878420 25 C 3.989326 9.734786 7.066409 6.349823 6.313921 26 C 4.672769 10.798381 8.419271 7.289622 7.218434 27 C 6.051500 11.974071 9.436686 8.630799 8.552296 28 C 6.757870 12.189883 9.294183 9.125419 9.065704 29 C 6.313454 11.265498 8.092822 8.401931 8.371877 30 C 5.006692 10.011553 6.888292 7.019414 7.005674 31 C 8.181621 13.497762 10.540086 10.550140 10.482973 32 H 8.287135 5.794498 5.430247 5.613824 6.125099 33 H 4.975528 6.013986 5.567689 2.730419 3.429251 34 H 4.736394 2.554442 4.532959 2.450714 1.970682 35 H 8.040072 2.584696 4.539275 6.106418 5.797486 36 H 3.755628 6.091579 2.196619 3.374668 3.661432 37 H 2.413848 9.140507 7.659632 5.189584 5.092666 38 H 4.381807 10.826935 8.802240 7.129572 7.042412 39 H 6.735796 12.823249 10.462024 9.410952 9.315080 40 H 7.150045 11.629949 8.228872 9.037253 9.020572 41 H 4.964356 9.353494 5.949933 6.595931 6.615309 42 H 4.915287 6.230948 2.318751 3.301505 4.064217 43 H 3.896970 6.724012 3.876780 2.525933 3.471973 6 7 8 9 10 6 N 0.000000 7 N 2.261253 0.000000 8 N 2.187814 1.350498 0.000000 9 N 8.001597 6.929254 6.025119 0.000000 10 N 15.551317 14.356993 13.522613 7.599405 0.000000 11 C 1.358348 1.319953 2.079999 8.005340 15.516473 12 C 1.320165 2.205810 1.345740 6.786374 14.303090 13 C 3.592293 2.430340 1.440407 4.667686 12.103698 14 C 4.337594 3.387026 2.477371 3.777987 11.369498 15 C 4.484625 3.304400 2.947487 4.639532 12.053948 16 C 4.470407 3.855560 3.565084 5.563301 12.892587 17 C 5.182940 4.477345 4.553391 6.595702 13.669941 18 C 5.879667 4.692666 5.038619 6.838411 13.650792 19 C 5.869913 4.233391 4.612202 6.140830 12.898153 20 C 5.191935 3.495277 3.581907 5.041780 12.115972 21 C 5.764151 4.599136 3.765301 2.377442 9.926251 22 C 6.731760 5.833420 4.842262 1.342149 8.896712 23 C 8.440255 7.954639 6.795336 2.303909 7.769473 24 C 8.856520 8.010615 6.990185 1.335638 6.853807 25 C 10.279689 9.320992 8.355077 2.435568 5.383557 26 C 11.269282 10.483060 9.436775 3.713520 4.829017 27 C 12.589657 11.707083 10.705572 4.855282 3.506394 28 C 13.001746 11.894188 11.008679 5.056355 2.591705 29 C 12.161565 10.889904 10.103574 4.214359 3.507942 30 C 10.792273 9.567365 8.752271 2.830006 4.828856 31 C 14.406313 13.246692 12.391491 6.454421 1.162047 32 H 2.151210 2.099180 3.122413 8.955209 16.434077 33 H 2.151107 3.232200 2.132646 6.573578 13.990854 34 H 4.291948 4.221486 3.697186 5.770994 13.118018 35 H 6.710567 5.590789 6.048020 7.763614 14.320245 36 H 6.270682 4.752472 4.174861 2.554702 9.726423 37 H 9.154841 8.850489 7.639156 3.340589 7.706557 38 H 11.112000 10.540112 9.408920 4.072799 5.627641 39 H 13.383937 12.610216 11.560836 5.818255 3.488958 40 H 12.663995 11.238888 10.558081 4.853540 3.490718 41 H 10.203532 8.824691 8.115333 2.469223 5.647519 42 H 4.204912 2.496837 2.051528 4.771449 11.977939 43 H 3.976957 3.229328 2.076813 4.558732 11.818934 11 12 13 14 15 11 C 0.000000 12 C 2.087778 0.000000 13 C 3.465236 2.516041 0.000000 14 C 4.317395 3.257133 1.548428 0.000000 15 C 4.177954 3.769408 2.560090 1.561523 0.000000 16 C 4.344981 3.972743 3.596062 2.563480 1.398195 17 C 4.845921 4.976886 4.736073 3.831795 2.395581 18 C 5.237313 5.728258 5.112981 4.359420 2.797925 19 C 5.075871 5.575991 4.447271 3.867665 2.435999 20 C 4.529669 4.650387 3.164296 2.587706 1.395653 21 C 5.668649 4.637228 2.492105 1.477849 2.424286 22 C 6.824913 5.509789 3.563889 2.565557 3.608989 23 C 8.803456 7.155105 5.615134 4.719822 5.829391 24 C 9.012192 7.591255 5.669567 4.785666 5.750357 25 C 10.377353 9.016885 6.990536 6.156597 7.027485 26 C 11.480991 9.979819 8.107226 7.286805 8.231284 27 C 12.748761 11.303745 9.344141 8.547926 9.428981 28 C 13.017398 11.746918 9.604887 8.834197 9.585707 29 C 12.061897 10.948268 8.689389 7.934709 8.580596 30 C 10.717905 9.578294 7.347766 6.561258 7.249800 31 C 14.391934 13.155259 10.977992 10.229280 10.940267 32 H 1.081794 3.132164 4.452971 5.275354 4.931490 33 H 3.148270 1.080316 2.845303 3.365568 4.163788 34 H 4.496010 3.750752 3.838430 2.795827 2.182096 35 H 6.025290 6.685748 6.188515 5.444909 3.883690 36 H 5.947773 5.245756 2.894493 2.195223 2.667478 37 H 9.626817 7.869844 6.525412 5.665153 6.791804 38 H 11.450569 9.811990 8.149542 7.330890 8.366125 39 H 13.613886 12.085793 10.223642 9.433598 10.358172 40 H 12.456310 11.492238 9.144161 8.431678 8.956729 41 H 10.017486 9.040587 6.715445 5.953983 6.519565 42 H 3.744362 3.331899 1.087823 2.177529 2.830567 43 H 4.104055 2.765310 1.092660 2.153705 3.492306 16 17 18 19 20 16 C 0.000000 17 C 1.386468 0.000000 18 C 2.432993 1.395636 0.000000 19 C 2.810631 2.400755 1.386009 0.000000 20 C 2.394805 2.719312 2.365935 1.369865 0.000000 21 C 3.541553 4.670050 4.969709 4.269343 2.993292 22 C 4.481295 5.646809 6.067226 5.479978 4.284575 23 C 6.414409 7.601735 8.201677 7.778072 6.647507 24 C 6.526979 7.604634 7.972527 7.379927 6.293588 25 C 7.832741 8.820259 9.069182 8.415988 7.410215 26 C 8.945120 9.968438 10.312372 9.731327 8.717211 27 C 10.171956 11.131717 11.385181 10.759914 9.803980 28 C 10.416321 11.274997 11.357612 10.636302 9.763227 29 C 9.485284 10.280360 10.247319 9.452188 8.621300 30 C 8.160554 9.013353 9.047613 8.270625 7.369732 31 C 11.776231 12.586575 12.608413 11.867441 11.047937 32 H 5.000989 5.242481 5.486535 5.394793 5.087369 33 H 4.300069 5.448503 6.347644 6.246996 5.235843 34 H 1.083703 2.129968 3.399071 3.892838 3.398480 35 H 3.395604 2.136091 1.090401 2.177474 3.374588 36 H 3.942543 4.849771 4.837855 3.897364 2.687247 37 H 7.271702 8.465261 9.144479 8.792264 7.676195 38 H 8.983259 10.075059 10.557583 10.067091 9.009191 39 H 11.048712 12.032254 12.346916 11.765805 10.798737 40 H 9.907580 10.605334 10.431956 9.570513 8.831821 41 H 7.503950 8.288876 8.208327 7.355062 6.493446 42 H 4.066063 5.017783 5.096827 4.180929 2.926708 43 H 4.459125 5.692725 6.154856 5.497831 4.179993 21 22 23 24 25 21 C 0.000000 22 C 1.380484 0.000000 23 C 3.784831 2.420094 0.000000 24 C 3.523891 2.221643 1.406583 0.000000 25 C 4.803756 3.604211 2.556163 1.470515 0.000000 26 C 6.019569 4.726477 3.019082 2.506541 1.400873 27 C 7.218776 5.984387 4.403856 3.775130 2.420087 28 C 7.413898 6.329543 5.216950 4.262142 2.791853 29 C 6.472149 5.549199 4.972054 3.755076 2.420654 30 C 5.105924 4.165474 3.797625 2.476960 1.401711 31 C 8.794130 7.743668 6.621203 5.691775 4.221510 32 H 6.597242 7.805485 9.842066 10.005660 11.351527 33 H 4.646648 5.271040 6.602740 7.212713 8.657698 34 H 3.873986 4.588378 6.222798 6.566526 7.935234 35 H 6.006244 7.061658 9.143055 8.881585 9.916665 36 H 1.085381 2.089586 4.455017 3.865641 4.925845 37 H 4.831498 3.483381 1.081876 2.241064 2.943714 38 H 6.202106 4.841118 2.712719 2.746660 2.167483 39 H 8.153277 6.872522 5.056966 4.651504 3.403739 40 H 6.954885 6.192382 5.918053 4.623343 3.404983 41 H 4.477744 3.778935 4.072945 2.667610 2.149592 42 H 2.692956 3.887832 6.087637 5.899508 7.095856 43 H 2.770496 3.486215 5.205791 5.384618 6.699857 26 27 28 29 30 26 C 0.000000 27 C 1.385616 0.000000 28 C 2.409251 1.400733 0.000000 29 C 2.792216 2.429456 1.401623 0.000000 30 C 2.418059 2.790959 2.408396 1.384506 0.000000 31 C 3.715434 2.449514 1.429658 2.451144 3.715187 32 H 12.486823 13.738404 13.958712 12.959438 11.629497 33 H 9.506336 10.858095 11.417286 10.729208 9.360584 34 H 8.931175 10.212880 10.598147 9.781500 8.437784 35 H 11.154707 12.181549 12.101786 10.975998 9.831305 36 H 6.252187 7.325176 7.314303 6.223603 4.923740 37 H 2.884749 4.218006 5.266862 5.308220 4.320037 38 H 1.084424 2.128834 3.384352 3.876515 3.409015 39 H 2.147233 1.084316 2.158319 3.411470 3.875263 40 H 3.876693 3.411267 2.158908 1.084493 2.147311 41 H 3.397115 3.875019 3.394850 2.145364 1.084122 42 H 8.299659 9.450809 9.560060 8.541156 7.253177 43 H 7.708677 8.959476 9.316907 8.507801 7.182314 31 32 33 34 35 31 C 0.000000 32 H 15.319470 0.000000 33 H 12.836025 4.164470 0.000000 34 H 11.984450 5.224310 3.852024 0.000000 35 H 13.309006 6.125727 7.328215 4.260282 0.000000 36 H 8.632092 6.781898 5.425191 4.511480 5.822386 37 H 6.598293 10.681000 7.211327 6.970066 10.070041 38 H 4.576431 12.486109 9.234888 8.839236 11.427616 39 H 2.672346 14.622700 11.574054 11.020666 13.143765 40 H 2.674119 13.303784 11.360110 10.304300 11.103226 41 H 4.593564 10.883269 8.935034 7.896271 8.979516 42 H 10.883966 4.586881 3.829377 4.541853 6.135538 43 H 10.691805 5.131769 2.758440 4.520138 7.237925 36 37 38 39 40 36 H 0.000000 37 H 5.533719 0.000000 38 H 6.607253 2.210843 0.000000 39 H 8.326067 4.658738 2.450528 0.000000 40 H 6.548403 6.333961 4.960955 4.306110 0.000000 41 H 4.115412 4.805400 4.303235 4.959333 2.478173 42 H 2.667669 7.061594 8.472906 10.384221 8.879453 43 H 3.314217 6.033693 7.671111 9.781645 9.039890 41 42 43 41 H 0.000000 42 H 6.513362 0.000000 43 H 6.670078 1.782868 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167696 0.0585100 0.0553887 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6794893986 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= 0.001649 -0.000889 0.000482 Rot= 1.000000 0.000015 -0.000005 -0.000060 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2654 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3219 1008. Error on total polarization charges = 0.01019 SCF Done: E(RPBE1PBE) = -1753.10334355 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001217 -0.000020882 0.000025837 2 9 0.000004239 -0.000002071 0.000003226 3 9 0.000019061 0.000006881 0.000019475 4 8 -0.000028778 -0.000044116 -0.000017849 5 1 0.000019114 0.000002161 0.000002401 6 7 0.000007396 -0.000007735 0.000008012 7 7 0.000009884 -0.000019264 -0.000017894 8 7 -0.000011898 -0.000011285 0.000019228 9 7 0.000009665 -0.000011351 -0.000033057 10 7 0.000000094 0.000006461 0.000015673 11 6 -0.000010337 0.000034998 -0.000020461 12 6 -0.000001542 -0.000002233 -0.000006702 13 6 -0.000009865 -0.000016469 0.000005970 14 6 0.000016750 0.000084011 -0.000015785 15 6 0.000010281 -0.000051648 0.000018081 16 6 0.000000085 0.000022609 -0.000008885 17 6 -0.000015096 -0.000020778 -0.000016600 18 6 0.000003329 0.000016811 0.000012325 19 6 0.000020882 0.000005469 0.000026477 20 6 -0.000039552 0.000004594 -0.000052687 21 6 -0.000014460 -0.000014666 0.000008897 22 6 -0.000006225 0.000041171 0.000019171 23 6 0.000001277 0.000016753 -0.000021951 24 6 0.000001016 -0.000018776 0.000020419 25 6 -0.000001917 0.000002205 0.000006213 26 6 0.000005465 -0.000010334 -0.000012972 27 6 -0.000002023 0.000000113 0.000019388 28 6 0.000001565 -0.000000442 0.000007568 29 6 0.000000543 0.000015289 -0.000001672 30 6 0.000003451 -0.000002628 -0.000000249 31 6 0.000006399 -0.000010351 -0.000025097 32 1 -0.000001528 -0.000001812 -0.000001837 33 1 -0.000002186 0.000007038 0.000007094 34 1 0.000004444 0.000001589 0.000018931 35 1 -0.000004188 -0.000008706 -0.000001132 36 1 -0.000002974 0.000001026 -0.000008163 37 1 0.000001103 0.000000321 -0.000001115 38 1 0.000000089 0.000006203 0.000003236 39 1 0.000002736 0.000002306 -0.000004109 40 1 0.000002967 -0.000003642 -0.000001812 41 1 0.000000450 0.000000219 0.000001215 42 1 0.000006372 -0.000004755 -0.000000359 43 1 -0.000007304 0.000005716 0.000001552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084011 RMS 0.000016680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043274 RMS 0.000008053 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -6.11D-08 DEPred=-4.65D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 4.66D-03 DXMaxT set to 1.43D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00048 0.00257 0.00574 0.00916 0.01191 Eigenvalues --- 0.01288 0.01479 0.01577 0.01716 0.01795 Eigenvalues --- 0.01817 0.01871 0.02029 0.02066 0.02074 Eigenvalues --- 0.02077 0.02138 0.02142 0.02179 0.02181 Eigenvalues --- 0.02186 0.02208 0.02214 0.02222 0.02275 Eigenvalues --- 0.02300 0.02350 0.02369 0.02405 0.02487 Eigenvalues --- 0.02523 0.02533 0.03033 0.03768 0.04644 Eigenvalues --- 0.05526 0.06297 0.06526 0.06999 0.07536 Eigenvalues --- 0.07937 0.08498 0.09403 0.11951 0.12960 Eigenvalues --- 0.15508 0.15866 0.15974 0.16000 0.16002 Eigenvalues --- 0.16004 0.16006 0.16009 0.16067 0.16258 Eigenvalues --- 0.16387 0.17679 0.19768 0.22044 0.22290 Eigenvalues --- 0.22856 0.23036 0.23582 0.23743 0.23832 Eigenvalues --- 0.23888 0.24204 0.24258 0.24923 0.24997 Eigenvalues --- 0.25066 0.25124 0.25443 0.25863 0.26334 Eigenvalues --- 0.27625 0.28296 0.31939 0.33269 0.34363 Eigenvalues --- 0.34798 0.34946 0.35124 0.35270 0.35325 Eigenvalues --- 0.35372 0.35444 0.35514 0.35539 0.35764 Eigenvalues --- 0.35819 0.35963 0.36405 0.38055 0.39722 Eigenvalues --- 0.39882 0.41185 0.41770 0.42235 0.42473 Eigenvalues --- 0.43918 0.44847 0.45173 0.45703 0.46123 Eigenvalues --- 0.46661 0.46760 0.47145 0.47284 0.48492 Eigenvalues --- 0.49188 0.50764 0.51787 0.52404 0.52726 Eigenvalues --- 0.54103 0.54344 0.55312 0.55687 0.57689 Eigenvalues --- 0.60779 0.67900 1.27179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-8.24055014D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.54599 -0.48462 -0.06138 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00068281 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34320 0.00002 0.00003 0.00007 0.00011 3.34331 R2 3.17579 -0.00002 0.00002 -0.00003 -0.00001 3.17578 R3 2.54588 -0.00000 -0.00002 -0.00001 -0.00003 2.54585 R4 2.59636 0.00003 0.00003 0.00006 0.00010 2.59645 R5 1.82655 -0.00002 -0.00001 -0.00002 -0.00003 1.82652 R6 2.65735 0.00004 0.00001 0.00009 0.00009 2.65744 R7 2.56691 0.00002 0.00001 0.00003 0.00003 2.56694 R8 2.49475 0.00001 -0.00002 -0.00001 -0.00003 2.49472 R9 2.55207 0.00002 0.00000 0.00001 0.00001 2.55209 R10 2.49435 -0.00001 -0.00000 -0.00001 -0.00002 2.49433 R11 2.54308 -0.00001 0.00001 0.00000 0.00001 2.54309 R12 2.72197 0.00001 -0.00001 -0.00000 -0.00001 2.72196 R13 2.53629 -0.00002 -0.00004 -0.00003 -0.00007 2.53623 R14 2.52399 0.00002 0.00002 0.00001 0.00003 2.52402 R15 2.19595 0.00002 0.00000 0.00001 0.00001 2.19596 R16 2.04429 0.00000 -0.00000 -0.00000 -0.00001 2.04429 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00001 2.04150 R18 2.92611 -0.00001 -0.00005 -0.00003 -0.00008 2.92603 R19 2.05569 -0.00000 -0.00001 -0.00001 -0.00002 2.05567 R20 2.06483 -0.00001 -0.00000 -0.00001 -0.00002 2.06481 R21 2.95085 -0.00003 0.00004 -0.00009 -0.00005 2.95080 R22 2.79273 0.00001 0.00001 0.00004 0.00004 2.79277 R23 2.64221 -0.00002 -0.00000 -0.00003 -0.00003 2.64218 R24 2.63740 0.00001 -0.00000 0.00002 0.00002 2.63742 R25 2.62005 -0.00000 -0.00001 -0.00000 -0.00001 2.62003 R26 2.04790 -0.00000 -0.00001 -0.00001 -0.00001 2.04789 R27 2.63737 0.00002 0.00003 0.00003 0.00006 2.63743 R28 2.61918 0.00001 -0.00001 0.00002 0.00000 2.61918 R29 2.06056 -0.00000 -0.00001 -0.00000 -0.00001 2.06055 R30 2.58867 -0.00003 -0.00003 -0.00004 -0.00007 2.58860 R31 2.60874 0.00001 0.00002 -0.00000 0.00002 2.60875 R32 2.05107 0.00000 -0.00000 -0.00000 -0.00001 2.05107 R33 2.65806 -0.00001 -0.00003 -0.00002 -0.00005 2.65801 R34 2.04445 -0.00000 -0.00000 -0.00000 -0.00001 2.04444 R35 2.77887 0.00000 0.00002 0.00001 0.00003 2.77890 R36 2.64727 0.00000 -0.00000 -0.00000 -0.00000 2.64726 R37 2.64885 -0.00000 0.00001 0.00000 0.00001 2.64886 R38 2.61843 0.00001 -0.00000 0.00001 0.00001 2.61844 R39 2.04927 -0.00001 -0.00001 -0.00001 -0.00002 2.04924 R40 2.64700 0.00000 0.00001 0.00000 0.00001 2.64701 R41 2.04906 -0.00000 -0.00000 -0.00001 -0.00001 2.04905 R42 2.64868 0.00001 0.00001 0.00001 0.00002 2.64870 R43 2.70166 -0.00001 -0.00002 -0.00002 -0.00004 2.70162 R44 2.61634 -0.00000 -0.00001 -0.00001 -0.00001 2.61632 R45 2.04939 -0.00000 -0.00000 -0.00001 -0.00001 2.04938 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00001 2.04869 A1 1.55443 0.00000 -0.00001 -0.00001 -0.00001 1.55442 A2 1.90761 0.00000 0.00002 0.00000 0.00002 1.90764 A3 1.78742 0.00001 0.00000 0.00000 0.00001 1.78743 A4 1.78570 0.00002 0.00001 0.00002 0.00003 1.78572 A5 1.91622 -0.00001 -0.00001 -0.00002 -0.00003 1.91619 A6 2.11310 0.00001 -0.00002 0.00000 -0.00001 2.11309 A7 2.25311 0.00000 0.00003 0.00002 0.00004 2.25315 A8 1.95698 0.00001 0.00002 0.00002 0.00004 1.95702 A9 2.01033 -0.00002 -0.00001 -0.00002 -0.00002 2.01031 A10 2.15150 0.00001 0.00001 0.00000 0.00001 2.15151 A11 2.12133 0.00001 -0.00000 0.00001 0.00001 2.12134 A12 1.92508 0.00000 0.00001 0.00001 0.00002 1.92510 A13 2.21689 0.00001 0.00001 0.00004 0.00004 2.21693 A14 2.14121 -0.00001 -0.00001 -0.00005 -0.00006 2.14115 A15 1.95331 0.00000 0.00001 0.00001 0.00001 1.95332 A16 1.87900 -0.00000 -0.00000 0.00001 0.00001 1.87901 A17 1.90902 0.00000 0.00002 0.00001 0.00004 1.90906 A18 1.92253 0.00000 0.00001 0.00003 0.00004 1.92257 A19 1.88535 -0.00000 -0.00003 -0.00004 -0.00007 1.88527 A20 1.91463 -0.00000 0.00000 -0.00002 -0.00002 1.91461 A21 1.83700 -0.00001 -0.00003 -0.00006 -0.00010 1.83691 A22 1.95731 -0.00001 -0.00000 -0.00004 -0.00005 1.95727 A23 1.95683 0.00001 0.00000 0.00002 0.00002 1.95685 A24 1.93401 0.00001 0.00007 0.00007 0.00014 1.93415 A25 1.93469 0.00000 0.00013 0.00004 0.00017 1.93486 A26 1.84613 -0.00000 -0.00016 -0.00001 -0.00017 1.84595 A27 2.09302 0.00001 -0.00000 0.00004 0.00004 2.09306 A28 2.12937 -0.00001 -0.00001 -0.00002 -0.00003 2.12935 A29 2.05950 -0.00000 0.00001 -0.00002 -0.00001 2.05949 A30 2.07161 0.00001 -0.00000 0.00001 0.00001 2.07162 A31 2.13956 -0.00002 -0.00004 -0.00009 -0.00013 2.13943 A32 2.07056 0.00001 0.00004 0.00008 0.00012 2.07068 A33 2.06339 0.00000 0.00001 0.00000 0.00002 2.06341 A34 2.08987 0.00001 -0.00000 0.00002 0.00002 2.08989 A35 2.12887 -0.00001 -0.00001 -0.00003 -0.00004 2.12883 A36 2.08263 0.00001 0.00001 0.00003 0.00004 2.08267 A37 2.05846 -0.00001 -0.00002 -0.00006 -0.00008 2.05838 A38 2.14091 0.00001 0.00001 0.00002 0.00004 2.14095 A39 2.06468 -0.00001 -0.00000 -0.00006 -0.00006 2.06462 A40 2.04295 -0.00002 0.00000 -0.00005 -0.00005 2.04290 A41 2.08440 0.00000 -0.00001 0.00000 -0.00001 2.08439 A42 2.15525 0.00001 0.00001 0.00006 0.00006 2.15531 A43 2.22789 0.00002 0.00000 0.00006 0.00006 2.22794 A44 2.04221 -0.00002 -0.00004 -0.00007 -0.00011 2.04210 A45 2.01307 -0.00000 0.00004 0.00001 0.00005 2.01312 A46 1.96809 -0.00001 -0.00001 -0.00002 -0.00003 1.96805 A47 2.19037 0.00000 -0.00003 -0.00001 -0.00004 2.19033 A48 2.12341 0.00001 0.00004 0.00002 0.00006 2.12347 A49 1.95051 0.00001 0.00000 0.00003 0.00003 1.95054 A50 2.09878 -0.00001 -0.00003 -0.00001 -0.00004 2.09873 A51 2.23388 -0.00000 0.00003 -0.00002 0.00002 2.23390 A52 1.99473 -0.00001 -0.00000 -0.00002 -0.00002 1.99471 A53 2.10075 0.00001 -0.00002 0.00001 -0.00000 2.10075 A54 2.18767 0.00000 0.00002 0.00000 0.00002 2.18769 A55 2.12205 -0.00000 0.00002 0.00000 0.00003 2.12208 A56 2.07958 -0.00000 -0.00001 -0.00001 -0.00002 2.07956 A57 2.08155 0.00000 -0.00001 0.00001 -0.00000 2.08155 A58 2.10435 -0.00000 0.00001 -0.00001 0.00000 2.10435 A59 2.10983 0.00000 0.00001 0.00001 0.00002 2.10985 A60 2.06900 -0.00000 -0.00002 -0.00001 -0.00002 2.06898 A61 2.08894 -0.00000 0.00000 -0.00001 -0.00000 2.08893 A62 2.09920 -0.00000 -0.00000 -0.00000 -0.00000 2.09920 A63 2.09504 0.00000 -0.00000 0.00001 0.00001 2.09505 A64 2.09803 0.00000 -0.00001 0.00001 0.00001 2.09804 A65 2.09197 -0.00000 -0.00001 -0.00001 -0.00002 2.09195 A66 2.09318 -0.00000 0.00001 0.00000 0.00001 2.09320 A67 2.08798 -0.00000 0.00000 -0.00001 -0.00001 2.08797 A68 2.09446 0.00000 -0.00000 0.00001 0.00001 2.09447 A69 2.10074 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10551 0.00000 0.00001 0.00000 0.00001 2.10552 A71 2.07964 -0.00000 -0.00001 -0.00000 -0.00001 2.07963 A72 2.09803 -0.00000 0.00000 -0.00000 0.00000 2.09803 A73 3.14188 -0.00000 -0.00001 0.00001 -0.00000 3.14187 A74 3.14125 0.00000 -0.00002 -0.00002 -0.00004 3.14121 D1 -0.00622 0.00000 -0.00008 0.00026 0.00018 -0.00603 D2 3.08079 -0.00000 -0.00012 0.00004 -0.00008 3.08071 D3 0.00178 -0.00000 0.00010 -0.00028 -0.00018 0.00160 D4 3.13755 -0.00000 0.00020 -0.00008 0.00012 3.13767 D5 -2.86338 -0.00000 -0.00043 -0.00015 -0.00058 -2.86395 D6 -0.75907 0.00000 -0.00036 -0.00013 -0.00049 -0.75956 D7 1.31494 -0.00000 -0.00057 -0.00017 -0.00073 1.31421 D8 0.00203 0.00001 -0.00006 0.00030 0.00023 0.00226 D9 3.13607 0.00000 0.00002 -0.00001 0.00001 3.13608 D10 -0.00496 -0.00000 0.00003 -0.00016 -0.00013 -0.00509 D11 3.13811 -0.00000 0.00002 -0.00008 -0.00005 3.13806 D12 -0.00471 0.00000 -0.00004 0.00017 0.00013 -0.00458 D13 -3.10798 0.00000 -0.00010 0.00007 -0.00003 -3.10801 D14 0.00165 -0.00001 0.00006 -0.00030 -0.00023 0.00141 D15 -3.13254 0.00000 -0.00001 0.00000 -0.00001 -3.13255 D16 0.00642 0.00000 0.00000 -0.00000 -0.00000 0.00642 D17 -3.13658 -0.00000 0.00001 -0.00009 -0.00008 -3.13665 D18 3.10572 0.00000 0.00007 0.00011 0.00018 3.10590 D19 -0.03728 -0.00000 0.00008 0.00002 0.00010 -0.03717 D20 1.78213 0.00000 -0.00001 -0.00007 -0.00008 1.78205 D21 -0.33295 -0.00000 -0.00002 -0.00012 -0.00014 -0.33309 D22 -2.41238 -0.00000 -0.00004 -0.00011 -0.00014 -2.41253 D23 -1.31300 -0.00000 -0.00009 -0.00019 -0.00028 -1.31328 D24 2.85510 -0.00000 -0.00010 -0.00024 -0.00034 2.85477 D25 0.77567 -0.00000 -0.00011 -0.00023 -0.00034 0.77533 D26 0.00907 -0.00000 0.00003 -0.00016 -0.00013 0.00894 D27 -3.08031 0.00000 0.00008 0.00005 0.00013 -3.08018 D28 -0.00782 -0.00000 0.00004 -0.00005 -0.00001 -0.00783 D29 -3.14019 -0.00000 -0.00003 0.00002 -0.00001 -3.14020 D30 1.14875 -0.00000 0.00010 -0.00020 -0.00011 1.14864 D31 -0.97082 0.00000 0.00008 -0.00015 -0.00007 -0.97089 D32 -3.01508 0.00000 0.00015 -0.00020 -0.00005 -3.01513 D33 -3.04471 -0.00000 0.00010 -0.00017 -0.00007 -3.04478 D34 1.11891 0.00000 0.00008 -0.00012 -0.00003 1.11888 D35 -0.92535 0.00000 0.00016 -0.00017 -0.00001 -0.92536 D36 -0.95377 -0.00001 0.00009 -0.00020 -0.00011 -0.95388 D37 -3.07333 0.00000 0.00007 -0.00015 -0.00008 -3.07341 D38 1.16559 -0.00000 0.00014 -0.00020 -0.00005 1.16554 D39 -0.04171 0.00001 0.00017 0.00012 0.00029 -0.04142 D40 -3.12775 0.00000 0.00019 0.00012 0.00031 -3.12744 D41 2.00543 -0.00000 0.00017 0.00006 0.00024 2.00567 D42 -1.08060 -0.00000 0.00019 0.00006 0.00025 -1.08035 D43 -2.17985 0.00000 0.00027 0.00014 0.00041 -2.17944 D44 1.01730 0.00000 0.00029 0.00014 0.00043 1.01773 D45 0.09991 0.00001 -0.00007 0.00051 0.00044 0.10035 D46 -3.03464 0.00001 0.00002 0.00037 0.00039 -3.03425 D47 -1.94737 0.00001 -0.00012 0.00055 0.00043 -1.94694 D48 1.20127 0.00001 -0.00002 0.00041 0.00039 1.20165 D49 2.23836 0.00000 -0.00018 0.00046 0.00028 2.23863 D50 -0.89619 -0.00000 -0.00008 0.00031 0.00023 -0.89596 D51 -3.10989 -0.00000 0.00009 0.00000 0.00009 -3.10980 D52 -0.02706 0.00000 0.00007 0.00009 0.00015 -0.02691 D53 -0.02165 -0.00000 0.00007 0.00001 0.00007 -0.02158 D54 3.06117 0.00000 0.00005 0.00009 0.00013 3.06131 D55 0.05237 -0.00000 -0.00008 -0.00005 -0.00013 0.05224 D56 -3.12628 0.00000 -0.00013 0.00002 -0.00010 -3.12638 D57 -3.03469 -0.00000 -0.00005 -0.00006 -0.00011 -3.03480 D58 0.06984 0.00000 -0.00010 0.00002 -0.00009 0.06976 D59 3.13779 -0.00000 0.00005 0.00001 0.00006 3.13784 D60 -0.05342 -0.00000 -0.00002 -0.00003 -0.00005 -0.05347 D61 0.05261 -0.00000 0.00007 -0.00006 0.00000 0.05261 D62 -3.13860 -0.00000 0.00000 -0.00011 -0.00010 -3.13870 D63 -3.10814 0.00000 -0.00006 -0.00000 -0.00006 -3.10820 D64 0.08439 0.00000 -0.00003 -0.00002 -0.00005 0.08434 D65 0.08380 0.00000 0.00001 0.00004 0.00004 0.08384 D66 -3.00685 0.00000 0.00003 0.00002 0.00006 -3.00679 D67 -0.03624 -0.00000 -0.00004 -0.00002 -0.00005 -0.03630 D68 3.05189 -0.00000 -0.00007 -0.00000 -0.00007 3.05181 D69 3.06338 0.00000 0.00004 0.00006 0.00010 3.06348 D70 -0.04032 -0.00000 0.00009 -0.00001 0.00008 -0.04024 D71 0.08277 0.00000 0.00027 0.00008 0.00036 0.08313 D72 -3.11796 -0.00000 0.00022 -0.00015 0.00007 -3.11790 D73 -3.06577 0.00000 0.00018 0.00023 0.00040 -3.06536 D74 0.01668 -0.00000 0.00012 -0.00001 0.00011 0.01680 D75 0.00300 0.00000 -0.00010 0.00025 0.00015 0.00315 D76 3.13484 0.00000 -0.00002 0.00017 0.00015 3.13499 D77 -3.13220 0.00000 -0.00022 0.00004 -0.00018 -3.13238 D78 -0.00036 -0.00000 -0.00014 -0.00004 -0.00018 -0.00054 D79 -3.09211 -0.00000 -0.00140 -0.00003 -0.00143 -3.09354 D80 0.05033 -0.00000 -0.00137 -0.00005 -0.00141 0.04892 D81 0.05978 -0.00000 -0.00148 0.00006 -0.00143 0.05835 D82 -3.08096 -0.00000 -0.00145 0.00004 -0.00141 -3.08238 D83 -3.13855 -0.00000 0.00000 -0.00001 -0.00001 -3.13856 D84 0.00734 -0.00000 -0.00010 -0.00001 -0.00011 0.00724 D85 0.00219 0.00000 -0.00003 0.00001 -0.00003 0.00216 D86 -3.13510 0.00000 -0.00014 0.00001 -0.00013 -3.13522 D87 3.13880 0.00000 -0.00000 0.00001 0.00001 3.13881 D88 -0.00154 0.00000 -0.00001 0.00001 -0.00000 -0.00154 D89 -0.00196 -0.00000 0.00003 -0.00001 0.00002 -0.00194 D90 3.14088 -0.00000 0.00002 -0.00001 0.00002 3.14089 D91 -0.00071 0.00000 0.00001 -0.00000 0.00001 -0.00070 D92 -3.14102 -0.00000 -0.00003 -0.00001 -0.00003 -3.14105 D93 3.13668 0.00000 0.00011 -0.00001 0.00011 3.13679 D94 -0.00363 -0.00000 0.00008 -0.00001 0.00007 -0.00357 D95 -0.00103 -0.00000 0.00001 -0.00000 0.00001 -0.00102 D96 3.14084 -0.00000 -0.00000 0.00000 0.00000 3.14084 D97 3.13929 0.00000 0.00005 0.00000 0.00005 3.13934 D98 -0.00203 0.00000 0.00004 0.00001 0.00004 -0.00199 D99 0.00125 0.00000 -0.00001 -0.00000 -0.00001 0.00124 D100 -3.14104 0.00000 0.00000 0.00001 0.00001 -3.14103 D101 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14061 D102 0.00028 0.00000 0.00001 0.00000 0.00002 0.00030 D103 0.00025 0.00000 -0.00001 0.00001 -0.00001 0.00025 D104 3.14058 -0.00000 -0.00000 0.00000 0.00000 3.14059 D105 -3.14064 -0.00000 -0.00002 -0.00000 -0.00002 -3.14066 D106 -0.00031 -0.00000 -0.00001 -0.00000 -0.00002 -0.00032 Item Value Threshold Converged? Maximum Force 0.000043 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.003803 0.000006 NO RMS Displacement 0.000683 0.000004 NO Predicted change in Energy=-4.113096D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.201452 5.357472 7.722796 2 9 0 -0.350989 7.417926 1.470565 3 9 0 2.952127 10.149238 4.814198 4 8 0 2.729986 5.925618 5.047871 5 1 0 1.785469 5.732073 4.979671 6 7 0 5.158139 6.088168 1.632076 7 7 0 4.906176 8.150097 2.525492 8 7 0 4.745782 7.199298 3.471072 9 7 0 1.882947 7.728077 8.746243 10 7 0 -0.106058 9.146253 15.942316 11 6 0 5.151790 7.433512 1.444551 12 6 0 4.894339 5.980089 2.921076 13 6 0 4.414055 7.549207 4.828376 14 6 0 2.914196 7.317034 5.134998 15 6 0 2.014079 8.094398 4.123185 16 6 0 1.193185 7.390877 3.236565 17 6 0 0.433250 8.105518 2.323295 18 6 0 0.417294 9.500996 2.306604 19 6 0 1.256790 10.199776 3.159821 20 6 0 2.044838 9.486163 4.023634 21 6 0 2.562733 7.842318 6.470908 22 6 0 2.206406 7.121923 7.593326 23 6 0 1.770176 5.504969 9.340357 24 6 0 1.643502 6.851839 9.725452 25 6 0 1.270926 7.321248 11.068321 26 6 0 1.069637 6.427743 12.128307 27 6 0 0.715447 6.892929 13.384530 28 6 0 0.558276 8.268668 13.595964 29 6 0 0.759261 9.171527 12.542863 30 6 0 1.112695 8.696001 11.291545 31 6 0 0.192002 8.752609 14.890379 32 1 0 5.339881 7.900149 0.486875 33 1 0 4.803439 5.067565 3.492140 34 1 0 1.167425 6.308127 3.199311 35 1 0 -0.298099 9.995863 1.649120 36 1 0 2.576857 8.920382 6.595909 37 1 0 1.620225 4.621904 9.947118 38 1 0 1.190733 5.359484 11.986496 39 1 0 0.561320 6.197094 14.201713 40 1 0 0.637191 10.236019 12.710399 41 1 0 1.269545 9.385927 10.470135 42 1 0 4.667758 8.597453 4.970340 43 1 0 4.998821 6.932467 5.515082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060511 0.000000 3 F 5.655482 5.436039 0.000000 4 O 2.785204 4.951414 4.235908 0.000000 5 H 2.799661 4.440763 4.571632 0.966552 0.000000 6 N 6.809756 5.669642 5.611121 4.194044 4.765301 7 N 6.490474 5.411722 3.612900 4.005809 4.648510 8 N 5.286123 5.479681 3.704502 2.858670 3.632089 9 N 2.601665 7.617228 4.739847 4.200511 4.263872 10 N 9.340235 14.576648 11.584191 11.709166 11.636756 11 C 7.240911 5.502863 4.854709 4.595954 5.169534 12 C 5.540379 5.628928 4.973721 3.034905 3.736897 13 C 4.251704 5.830761 2.982883 2.349534 3.199114 14 C 3.323339 4.909143 2.850567 1.406258 1.951987 15 C 4.525822 3.617673 2.362160 2.463975 2.523174 16 C 5.027684 2.346052 3.631991 2.790980 2.478074 17 C 6.311331 1.347205 4.089759 4.177352 3.810258 18 C 7.048911 2.372426 3.624034 5.064229 4.818918 19 C 6.720196 3.630046 2.369321 4.899333 4.853012 20 C 5.545667 4.066418 1.373984 3.767754 3.882586 21 C 2.805746 5.802871 2.866740 2.393063 2.698345 22 C 1.769203 6.641994 4.176636 2.860878 2.989995 23 C 1.680553 8.372118 6.591840 4.418553 4.366622 24 C 2.560288 8.511263 6.058527 4.890613 4.878163 25 C 3.989341 9.734314 7.066684 6.349997 6.313628 26 C 4.672795 10.797504 8.419589 7.289819 7.217989 27 C 6.051535 11.973114 9.436995 8.630987 8.551853 28 C 6.757899 12.189168 9.294433 9.125574 9.065364 29 C 6.313476 11.265147 8.093012 8.402058 8.371668 30 C 5.006710 10.011368 6.888500 7.019553 7.005516 31 C 8.181632 13.496948 10.540317 10.550270 10.482600 32 H 8.286947 5.795360 5.430055 5.613645 6.125326 33 H 4.975222 6.014906 5.567638 2.730524 3.429645 34 H 4.736546 2.554564 4.532896 2.450527 1.970659 35 H 8.040645 2.584655 4.539297 6.106366 5.797735 36 H 3.755680 6.090879 2.196681 3.374682 3.661125 37 H 2.413814 9.140863 7.659782 5.189784 5.092673 38 H 4.381860 10.825843 8.802619 7.129819 7.041884 39 H 6.735827 12.822046 10.462353 9.411144 9.314550 40 H 7.150058 11.629790 8.229000 9.037349 9.020434 41 H 4.964351 9.353685 5.950072 6.596027 6.615288 42 H 4.914892 6.231175 2.318579 3.301466 4.064245 43 H 3.896137 6.724155 3.876572 2.525796 3.471779 6 7 8 9 10 6 N 0.000000 7 N 2.261245 0.000000 8 N 2.187819 1.350506 0.000000 9 N 8.001722 6.929341 6.025186 0.000000 10 N 15.551419 14.357088 13.522682 7.599396 0.000000 11 C 1.358365 1.319944 2.080020 8.005424 15.516560 12 C 1.320148 2.205802 1.345747 6.786496 14.303191 13 C 3.592301 2.430334 1.440401 4.667782 12.103786 14 C 4.337725 3.386960 2.477341 3.778032 11.369525 15 C 4.485053 3.304535 2.947653 4.639402 12.053764 16 C 4.471275 3.855949 3.565479 5.562916 12.892071 17 C 5.183827 4.477716 4.553741 6.595328 13.669371 18 C 5.880306 4.692857 5.038810 6.838153 13.650362 19 C 5.870252 4.233388 4.612246 6.140804 12.898040 20 C 5.192164 3.495248 3.581924 5.041837 12.115977 21 C 5.764328 4.599213 3.765395 2.377459 9.926241 22 C 6.731856 5.833424 4.842251 1.342113 8.896687 23 C 8.440142 7.954469 6.795108 2.303888 7.769496 24 C 8.856557 8.010614 6.990146 1.335656 6.853809 25 C 10.279768 9.321049 8.355100 2.435595 5.383545 26 C 11.269517 10.483300 9.437005 3.713583 4.828998 27 C 12.589889 11.707321 10.705798 4.855330 3.506367 28 C 13.001843 11.894269 11.008733 5.056360 2.591691 29 C 12.161517 10.889809 10.103437 4.214325 3.507948 30 C 10.792208 9.567246 8.752100 2.829969 4.828846 31 C 14.406400 13.246768 12.391540 6.454406 1.162053 32 H 2.151230 2.099175 3.122431 8.955287 16.434162 33 H 2.151111 3.232177 2.132617 6.573675 13.990916 34 H 4.293065 4.221983 3.697658 5.770328 13.117199 35 H 6.711253 5.591007 6.048225 7.763310 14.319713 36 H 6.270892 4.752616 4.175042 2.554807 9.726478 37 H 9.154599 8.850206 7.638799 3.340575 7.706633 38 H 11.112394 10.540523 9.409343 4.072914 5.627593 39 H 13.384259 12.610556 11.561176 5.818312 3.488929 40 H 12.663841 11.238667 10.557811 4.853474 3.490745 41 H 10.203316 8.824382 8.114953 2.469115 5.647521 42 H 4.204877 2.496849 2.051520 4.771628 11.978095 43 H 3.976928 3.229374 2.076826 4.558736 11.818961 11 12 13 14 15 11 C 0.000000 12 C 2.087785 0.000000 13 C 3.465243 2.516068 0.000000 14 C 4.317383 3.257275 1.548386 0.000000 15 C 4.178167 3.769784 2.560159 1.561496 0.000000 16 C 4.345536 3.973462 3.596239 2.563471 1.398179 17 C 4.846484 4.977560 4.736214 3.831772 2.395568 18 C 5.237660 5.728726 5.113014 4.359361 2.797894 19 C 5.075962 5.576246 4.447236 3.867625 2.436016 20 C 4.529701 4.650575 3.164269 2.587670 1.395661 21 C 5.668739 4.637413 2.492232 1.477872 2.424122 22 C 6.824940 5.509872 3.563879 2.565621 3.608957 23 C 8.803314 7.154949 5.614889 4.719894 5.829537 24 C 9.012200 7.591273 5.669536 4.785743 5.750363 25 C 10.377411 9.016953 6.990575 6.156677 7.027442 26 C 11.481210 9.980072 8.107516 7.286947 8.231141 27 C 12.748978 11.303994 9.344419 8.548048 9.428810 28 C 13.017476 11.747011 9.604960 8.834246 9.585576 29 C 12.061821 10.948193 8.689232 7.934693 8.580544 30 C 10.717810 9.578193 7.347562 6.561252 7.249814 31 C 14.392004 13.155343 10.978060 10.229304 10.940094 32 H 1.081791 3.132167 4.452970 5.275322 4.931678 33 H 3.148281 1.080313 2.845294 3.365759 4.164189 34 H 4.496758 3.751654 3.838585 2.795708 2.182001 35 H 6.025677 6.686234 6.188553 5.444843 3.883650 36 H 5.947903 5.245993 2.894752 2.195173 2.667083 37 H 9.626564 7.869546 6.525038 5.665208 6.792019 38 H 11.450946 9.812425 8.150054 7.331122 8.365961 39 H 13.614195 12.086146 10.224051 9.433748 10.357943 40 H 12.456122 11.492045 9.143847 8.431603 8.956707 41 H 10.017231 9.040308 6.714978 5.953896 6.519674 42 H 3.744360 3.331879 1.087814 2.177514 2.830681 43 H 4.104104 2.765286 1.092651 2.153606 3.492298 16 17 18 19 20 16 C 0.000000 17 C 1.386461 0.000000 18 C 2.432989 1.395669 0.000000 19 C 2.810667 2.400815 1.386011 0.000000 20 C 2.394790 2.719292 2.365864 1.369830 0.000000 21 C 3.541248 4.669761 4.969462 4.269238 2.993258 22 C 4.481107 5.646660 6.067152 5.480047 4.284675 23 C 6.414503 7.601932 8.201963 7.778418 6.647773 24 C 6.526791 7.604495 7.972511 7.380090 6.293764 25 C 7.832452 8.819992 9.069050 8.416085 7.410359 26 C 8.944606 9.967857 10.311949 9.731238 8.717263 27 C 10.171400 11.131079 11.384698 10.759784 9.804005 28 C 10.415891 11.274543 11.357295 10.636267 9.763282 29 C 9.485051 10.280186 10.247267 9.452317 8.621425 30 C 8.160425 9.013314 9.047694 8.270854 7.369924 31 C 11.775741 12.586044 12.608022 11.867352 11.047952 32 H 5.001524 5.243057 5.486893 5.394864 5.087378 33 H 4.300818 5.449212 6.348155 6.247299 5.236065 34 H 1.083696 2.130030 3.399122 3.892875 3.398422 35 H 3.395565 2.136068 1.090397 2.177494 3.374532 36 H 3.941970 4.849153 4.837247 3.896938 2.686960 37 H 7.271939 8.465645 9.144946 8.792732 7.676522 38 H 8.982642 10.074320 10.557018 10.066924 9.009226 39 H 11.048025 12.031429 12.346260 11.765564 10.798708 40 H 9.907447 10.605308 10.432045 9.570723 8.831967 41 H 7.504039 8.289140 8.208704 7.355488 6.493729 42 H 4.066259 5.017959 5.096894 4.180924 2.926734 43 H 4.459221 5.692802 6.154841 5.497760 4.179928 21 22 23 24 25 21 C 0.000000 22 C 1.380492 0.000000 23 C 3.784849 2.420115 0.000000 24 C 3.523931 2.221659 1.406557 0.000000 25 C 4.803799 3.604226 2.556166 1.470529 0.000000 26 C 6.019678 4.726540 3.019095 2.506569 1.400871 27 C 7.218862 5.984433 4.403887 3.775159 2.420090 28 C 7.413908 6.329535 5.216985 4.262157 2.791855 29 C 6.472089 5.549146 4.972086 3.755082 2.420662 30 C 5.105872 4.165423 3.797645 2.476962 1.401718 31 C 8.794116 7.743638 6.621219 5.691770 4.221492 32 H 6.597314 7.805508 9.841942 10.005672 11.351587 33 H 4.646836 5.271119 6.602548 7.212698 8.657728 34 H 3.873496 4.587931 6.222605 6.566033 7.934636 35 H 6.005977 7.061562 9.143359 8.881545 9.916489 36 H 1.085378 2.089624 4.455084 3.865755 4.925967 37 H 4.831504 3.483396 1.081873 2.241047 2.943734 38 H 6.202302 4.841252 2.712743 2.746715 2.167486 39 H 8.153389 6.872583 5.056991 4.651529 3.403734 40 H 6.954765 6.192290 5.918081 4.623337 3.404986 41 H 4.477597 3.778816 4.072943 2.667583 2.149587 42 H 2.693152 3.887866 6.087404 5.899524 7.095952 43 H 2.770552 3.486055 5.205250 5.384411 6.699763 26 27 28 29 30 26 C 0.000000 27 C 1.385620 0.000000 28 C 2.409256 1.400737 0.000000 29 C 2.792229 2.429471 1.401632 0.000000 30 C 2.418061 2.790960 2.408389 1.384498 0.000000 31 C 3.715412 2.449487 1.429638 2.451144 3.715169 32 H 12.487029 13.738609 13.958788 12.959372 11.629419 33 H 9.506563 10.858315 11.417343 10.729094 9.360442 34 H 8.930332 10.212001 10.597414 9.780982 8.437369 35 H 11.154172 12.180941 12.101391 10.975936 9.831396 36 H 6.252391 7.325352 7.314381 6.223583 4.923730 37 H 2.884751 4.218054 5.266944 5.308316 4.320109 38 H 1.084413 2.128814 3.384338 3.876517 3.409017 39 H 2.147230 1.084311 2.158323 3.411483 3.875258 40 H 3.876701 3.411280 2.158918 1.084488 2.147302 41 H 3.397109 3.875017 3.394846 2.145357 1.084119 42 H 8.300037 9.451177 9.560195 8.541019 7.252987 43 H 7.708955 8.959747 9.316895 8.507465 7.181891 31 32 33 34 35 31 C 0.000000 32 H 15.319539 0.000000 33 H 12.836072 4.164483 0.000000 34 H 11.983656 5.225058 3.852965 0.000000 35 H 13.308524 6.126145 7.328747 4.260311 0.000000 36 H 8.632144 6.781996 5.425426 4.510792 5.821748 37 H 6.598362 10.680774 7.210978 6.970027 10.070560 38 H 4.576385 12.486460 9.235310 8.838274 11.426897 39 H 2.672324 14.622989 11.574384 11.019643 13.142939 40 H 2.674137 13.303613 11.359879 10.303896 11.103348 41 H 4.593554 10.883044 8.934712 7.896085 8.979969 42 H 10.884100 4.586877 3.829308 4.542014 6.135617 43 H 10.691801 5.131822 2.758320 4.520198 7.237916 36 37 38 39 40 36 H 0.000000 37 H 5.533775 0.000000 38 H 6.607553 2.210780 0.000000 39 H 8.326280 4.658764 2.450498 0.000000 40 H 6.548297 6.334064 4.960952 4.306122 0.000000 41 H 4.115267 4.805460 4.303232 4.959325 2.478166 42 H 2.668075 7.061216 8.473523 10.384739 8.879126 43 H 3.314499 6.032956 7.671702 9.782114 9.039351 41 42 43 41 H 0.000000 42 H 6.512856 0.000000 43 H 6.669297 1.782842 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167253 0.0585116 0.0553887 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6614714837 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= 0.001035 -0.000478 0.000235 Rot= 1.000000 0.000008 -0.000002 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1756. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3003 2914. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1001. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1951 1834. Error on total polarization charges = 0.01019 SCF Done: E(RPBE1PBE) = -1753.10334358 A.U. after 8 cycles NFock= 8 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 -0.000019837 -0.000003781 0.000007669 2 9 0.000000180 -0.000004033 -0.000004597 3 9 0.000002147 -0.000005042 0.000002866 4 8 -0.000004393 -0.000020617 -0.000002163 5 1 0.000004680 0.000001923 0.000003901 6 7 -0.000018287 -0.000001594 -0.000011825 7 7 -0.000018149 -0.000011982 -0.000015679 8 7 0.000002524 -0.000008061 0.000003226 9 7 0.000001780 -0.000000049 -0.000012364 10 7 0.000004888 0.000001746 0.000003699 11 6 0.000022840 0.000020168 -0.000004085 12 6 0.000004518 0.000002993 0.000015325 13 6 -0.000007719 -0.000008893 0.000011368 14 6 -0.000020335 0.000041036 -0.000010880 15 6 0.000018728 -0.000034327 0.000015813 16 6 0.000003223 0.000012393 -0.000006312 17 6 -0.000010166 0.000005900 -0.000002096 18 6 -0.000000685 -0.000008794 0.000002140 19 6 0.000003608 0.000008637 0.000009817 20 6 -0.000004598 0.000009013 -0.000014427 21 6 0.000005271 -0.000011503 -0.000003965 22 6 0.000013810 0.000007677 0.000013574 23 6 0.000022275 0.000000808 -0.000018845 24 6 -0.000013678 0.000000755 0.000018436 25 6 0.000001006 0.000007227 -0.000002084 26 6 0.000004385 -0.000004101 -0.000009103 27 6 -0.000000887 0.000007235 0.000009874 28 6 0.000006400 -0.000005668 -0.000004351 29 6 0.000000127 0.000006840 0.000005479 30 6 0.000003442 -0.000008413 -0.000004984 31 6 -0.000003318 0.000000742 -0.000001543 32 1 -0.000001518 -0.000001902 -0.000003712 33 1 -0.000001702 0.000001609 0.000004059 34 1 -0.000002357 -0.000000852 0.000006362 35 1 -0.000005262 -0.000002550 -0.000001064 36 1 -0.000005474 0.000003106 -0.000000856 37 1 0.000000016 -0.000001926 0.000000103 38 1 0.000001099 0.000000902 0.000001332 39 1 0.000002464 0.000000619 -0.000000821 40 1 0.000002234 -0.000000898 -0.000000425 41 1 0.000000524 0.000001761 0.000000438 42 1 0.000005500 0.000000826 -0.000000052 43 1 0.000000697 0.000001072 0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041036 RMS 0.000009536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021312 RMS 0.000004467 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -3.56D-08 DEPred=-4.11D-08 R= 8.65D-01 Trust test= 8.65D-01 RLast= 3.50D-03 DXMaxT set to 1.43D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00044 0.00258 0.00578 0.00893 0.01182 Eigenvalues --- 0.01224 0.01491 0.01565 0.01721 0.01796 Eigenvalues --- 0.01816 0.01864 0.02040 0.02074 0.02077 Eigenvalues --- 0.02082 0.02138 0.02142 0.02179 0.02181 Eigenvalues --- 0.02183 0.02209 0.02215 0.02224 0.02280 Eigenvalues --- 0.02303 0.02329 0.02361 0.02476 0.02484 Eigenvalues --- 0.02524 0.02565 0.03732 0.03921 0.04783 Eigenvalues --- 0.05514 0.06174 0.06642 0.06995 0.07541 Eigenvalues --- 0.08052 0.08499 0.09438 0.11689 0.12827 Eigenvalues --- 0.15270 0.15857 0.15968 0.15995 0.16001 Eigenvalues --- 0.16002 0.16005 0.16018 0.16039 0.16072 Eigenvalues --- 0.16390 0.17754 0.19953 0.21991 0.22052 Eigenvalues --- 0.22379 0.23008 0.23546 0.23652 0.23809 Eigenvalues --- 0.23835 0.24027 0.24354 0.24928 0.24976 Eigenvalues --- 0.25040 0.25097 0.25357 0.25870 0.26536 Eigenvalues --- 0.27679 0.28330 0.32025 0.32933 0.34362 Eigenvalues --- 0.34771 0.34885 0.34983 0.35242 0.35321 Eigenvalues --- 0.35371 0.35412 0.35445 0.35527 0.35766 Eigenvalues --- 0.35822 0.35903 0.36526 0.37492 0.39711 Eigenvalues --- 0.40165 0.40867 0.41370 0.41788 0.42475 Eigenvalues --- 0.43454 0.44468 0.45340 0.45663 0.46343 Eigenvalues --- 0.46675 0.46826 0.47047 0.47357 0.48768 Eigenvalues --- 0.49372 0.50398 0.51582 0.52378 0.52948 Eigenvalues --- 0.53982 0.54316 0.54756 0.55750 0.57403 Eigenvalues --- 0.60383 0.66353 1.26999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.59828925D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.22515 -0.53715 0.31200 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00052249 RMS(Int)= 0.00000006 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 3.34331 0.00000 0.00000 0.00004 0.00004 3.34335 R2 3.17578 -0.00001 -0.00001 -0.00004 -0.00005 3.17574 R3 2.54585 0.00000 0.00000 -0.00001 -0.00000 2.54585 R4 2.59645 0.00000 0.00000 0.00004 0.00004 2.59650 R5 1.82652 -0.00001 -0.00000 -0.00002 -0.00002 1.82650 R6 2.65744 0.00002 0.00001 0.00007 0.00008 2.65753 R7 2.56694 0.00001 0.00000 0.00002 0.00002 2.56696 R8 2.49472 0.00002 0.00000 -0.00000 0.00000 2.49472 R9 2.55209 0.00001 0.00000 0.00001 0.00001 2.55210 R10 2.49433 -0.00000 -0.00000 -0.00001 -0.00001 2.49432 R11 2.54309 -0.00001 -0.00000 -0.00000 -0.00001 2.54308 R12 2.72196 0.00001 0.00000 0.00000 0.00000 2.72197 R13 2.53623 -0.00001 0.00000 -0.00002 -0.00002 2.53621 R14 2.52402 0.00001 -0.00000 0.00001 0.00001 2.52403 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19597 R16 2.04429 0.00000 0.00000 -0.00000 -0.00000 2.04429 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92603 -0.00000 0.00001 -0.00001 -0.00001 2.92602 R19 2.05567 0.00000 0.00000 -0.00000 0.00000 2.05567 R20 2.06481 0.00000 -0.00000 -0.00000 -0.00001 2.06481 R21 2.95080 -0.00002 -0.00003 -0.00008 -0.00011 2.95069 R22 2.79277 -0.00001 0.00001 0.00001 0.00001 2.79279 R23 2.64218 -0.00000 -0.00000 -0.00002 -0.00002 2.64216 R24 2.63742 0.00001 0.00000 0.00002 0.00003 2.63744 R25 2.62003 0.00000 0.00000 0.00000 0.00001 2.62004 R26 2.04789 0.00000 0.00000 -0.00000 -0.00000 2.04789 R27 2.63743 -0.00000 -0.00000 0.00001 0.00001 2.63744 R28 2.61918 0.00001 0.00001 0.00002 0.00003 2.61921 R29 2.06055 0.00000 0.00000 0.00000 0.00000 2.06056 R30 2.58860 -0.00000 -0.00000 -0.00002 -0.00002 2.58858 R31 2.60875 -0.00000 -0.00000 -0.00001 -0.00002 2.60874 R32 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R33 2.65801 0.00001 0.00001 0.00000 0.00001 2.65802 R34 2.04444 0.00000 0.00000 0.00000 0.00000 2.04445 R35 2.77890 -0.00001 -0.00000 -0.00000 -0.00001 2.77889 R36 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R37 2.64886 -0.00000 -0.00000 -0.00000 -0.00000 2.64886 R38 2.61844 0.00001 0.00000 0.00001 0.00001 2.61846 R39 2.04924 -0.00000 0.00000 -0.00001 -0.00000 2.04924 R40 2.64701 -0.00000 -0.00000 -0.00000 -0.00000 2.64701 R41 2.04905 -0.00000 -0.00000 -0.00001 -0.00001 2.04904 R42 2.64870 0.00000 0.00000 0.00001 0.00001 2.64871 R43 2.70162 0.00000 0.00000 -0.00001 -0.00001 2.70162 R44 2.61632 0.00000 0.00000 -0.00000 0.00000 2.61632 R45 2.04938 -0.00000 -0.00000 -0.00001 -0.00001 2.04938 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00002 -0.00002 1.55440 A2 1.90764 -0.00000 -0.00000 -0.00001 -0.00001 1.90763 A3 1.78743 0.00000 -0.00000 0.00000 0.00000 1.78743 A4 1.78572 0.00001 0.00000 0.00001 0.00002 1.78574 A5 1.91619 -0.00000 -0.00000 -0.00001 -0.00001 1.91618 A6 2.11309 0.00001 0.00001 0.00001 0.00001 2.11310 A7 2.25315 -0.00000 -0.00000 0.00000 -0.00000 2.25315 A8 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95703 A9 2.01031 -0.00001 -0.00000 -0.00001 -0.00001 2.01030 A10 2.15151 0.00000 -0.00000 -0.00000 -0.00000 2.15151 A11 2.12134 0.00001 0.00000 0.00002 0.00002 2.12136 A12 1.92510 -0.00000 0.00000 0.00001 0.00001 1.92511 A13 2.21693 0.00001 0.00000 0.00003 0.00003 2.21696 A14 2.14115 -0.00000 -0.00001 -0.00004 -0.00004 2.14111 A15 1.95332 -0.00000 -0.00000 -0.00001 -0.00001 1.95331 A16 1.87901 -0.00000 0.00000 -0.00001 -0.00000 1.87900 A17 1.90906 0.00000 -0.00000 0.00001 0.00001 1.90907 A18 1.92257 0.00000 0.00001 0.00003 0.00004 1.92260 A19 1.88527 0.00000 0.00000 -0.00001 -0.00001 1.88526 A20 1.91461 -0.00000 -0.00001 -0.00002 -0.00003 1.91458 A21 1.83691 0.00000 -0.00000 -0.00005 -0.00006 1.83685 A22 1.95727 0.00000 -0.00001 0.00002 0.00001 1.95727 A23 1.95685 -0.00000 0.00001 -0.00008 -0.00007 1.95678 A24 1.93415 -0.00000 -0.00001 0.00006 0.00005 1.93420 A25 1.93486 -0.00000 -0.00003 0.00000 -0.00002 1.93484 A26 1.84595 0.00001 0.00004 0.00005 0.00009 1.84605 A27 2.09306 0.00001 0.00001 0.00004 0.00005 2.09312 A28 2.12935 -0.00001 -0.00000 -0.00001 -0.00001 2.12934 A29 2.05949 -0.00001 -0.00001 -0.00004 -0.00004 2.05945 A30 2.07162 0.00001 0.00000 0.00002 0.00003 2.07165 A31 2.13943 -0.00001 -0.00000 -0.00006 -0.00006 2.13937 A32 2.07068 0.00000 0.00000 0.00004 0.00004 2.07072 A33 2.06341 -0.00000 -0.00000 0.00000 -0.00000 2.06341 A34 2.08989 0.00000 0.00001 0.00002 0.00002 2.08991 A35 2.12883 -0.00000 -0.00000 -0.00002 -0.00002 2.12881 A36 2.08267 0.00000 0.00000 0.00002 0.00003 2.08270 A37 2.05838 -0.00001 -0.00001 -0.00004 -0.00005 2.05833 A38 2.14095 0.00000 0.00000 0.00002 0.00002 2.14097 A39 2.06462 -0.00001 -0.00001 -0.00004 -0.00005 2.06456 A40 2.04290 -0.00001 -0.00001 -0.00004 -0.00005 2.04284 A41 2.08439 0.00001 0.00000 -0.00000 -0.00000 2.08439 A42 2.15531 0.00001 0.00001 0.00005 0.00006 2.15537 A43 2.22794 0.00000 0.00001 -0.00002 -0.00001 2.22793 A44 2.04210 0.00000 -0.00000 -0.00001 -0.00001 2.04209 A45 2.01312 -0.00000 -0.00001 0.00003 0.00002 2.01315 A46 1.96805 0.00000 -0.00000 0.00000 -0.00000 1.96805 A47 2.19033 -0.00000 0.00001 -0.00004 -0.00003 2.19031 A48 2.12347 0.00000 -0.00001 0.00004 0.00003 2.12350 A49 1.95054 0.00001 0.00000 0.00003 0.00003 1.95057 A50 2.09873 -0.00000 0.00001 -0.00001 -0.00001 2.09873 A51 2.23390 -0.00000 -0.00001 -0.00002 -0.00003 2.23387 A52 1.99471 -0.00001 -0.00000 -0.00002 -0.00002 1.99469 A53 2.10075 -0.00000 0.00001 0.00001 0.00002 2.10076 A54 2.18769 0.00001 -0.00000 0.00001 0.00001 2.18769 A55 2.12208 -0.00000 -0.00000 -0.00000 -0.00001 2.12207 A56 2.07956 0.00000 0.00000 -0.00000 -0.00000 2.07956 A57 2.08155 0.00000 0.00000 0.00001 0.00001 2.08156 A58 2.10435 -0.00000 -0.00000 -0.00001 -0.00001 2.10434 A59 2.10985 0.00000 0.00000 0.00001 0.00001 2.10986 A60 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A61 2.08893 -0.00000 -0.00000 -0.00000 -0.00000 2.08893 A62 2.09920 -0.00000 -0.00000 -0.00000 -0.00001 2.09919 A63 2.09505 0.00000 0.00000 0.00001 0.00001 2.09506 A64 2.09804 0.00000 0.00000 0.00001 0.00001 2.09805 A65 2.09195 -0.00000 -0.00000 -0.00001 -0.00001 2.09194 A66 2.09320 -0.00000 -0.00000 -0.00000 -0.00000 2.09319 A67 2.08797 -0.00000 -0.00000 -0.00001 -0.00001 2.08796 A68 2.09447 0.00000 0.00000 0.00001 0.00001 2.09448 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10552 0.00000 -0.00000 0.00000 0.00000 2.10552 A71 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A72 2.09803 -0.00000 -0.00000 -0.00000 -0.00001 2.09803 A73 3.14187 -0.00000 0.00000 -0.00001 -0.00001 3.14187 A74 3.14121 0.00001 0.00000 0.00005 0.00005 3.14126 D1 -0.00603 -0.00001 0.00009 -0.00034 -0.00025 -0.00629 D2 3.08071 -0.00000 0.00005 -0.00022 -0.00017 3.08054 D3 0.00160 0.00001 -0.00010 0.00033 0.00023 0.00184 D4 3.13767 0.00000 -0.00007 0.00009 0.00002 3.13768 D5 -2.86395 -0.00000 0.00011 -0.00028 -0.00017 -2.86412 D6 -0.75956 -0.00000 0.00009 -0.00023 -0.00014 -0.75970 D7 1.31421 0.00000 0.00014 -0.00020 -0.00006 1.31415 D8 0.00226 -0.00001 0.00009 -0.00032 -0.00023 0.00203 D9 3.13608 0.00000 -0.00001 0.00000 -0.00000 3.13608 D10 -0.00509 0.00001 -0.00005 0.00022 0.00017 -0.00492 D11 3.13806 0.00000 -0.00003 0.00009 0.00007 3.13813 D12 -0.00458 -0.00001 0.00006 -0.00013 -0.00008 -0.00465 D13 -3.10801 -0.00000 0.00005 -0.00013 -0.00008 -3.10809 D14 0.00141 0.00001 -0.00009 0.00029 0.00019 0.00161 D15 -3.13255 -0.00000 0.00000 -0.00004 -0.00003 -3.13258 D16 0.00642 -0.00000 -0.00000 -0.00006 -0.00006 0.00635 D17 -3.13665 0.00000 -0.00003 0.00006 0.00003 -3.13662 D18 3.10590 -0.00000 0.00000 -0.00006 -0.00006 3.10584 D19 -0.03717 0.00000 -0.00002 0.00006 0.00003 -0.03714 D20 1.78205 -0.00000 -0.00000 -0.00014 -0.00015 1.78190 D21 -0.33309 -0.00000 -0.00001 -0.00017 -0.00019 -0.33328 D22 -2.41253 -0.00000 -0.00001 -0.00015 -0.00016 -2.41268 D23 -1.31328 -0.00000 -0.00001 -0.00014 -0.00015 -1.31343 D24 2.85477 -0.00000 -0.00002 -0.00017 -0.00019 2.85458 D25 0.77533 0.00000 -0.00001 -0.00015 -0.00016 0.77517 D26 0.00894 0.00001 -0.00005 0.00025 0.00020 0.00914 D27 -3.08018 0.00000 -0.00002 0.00014 0.00012 -3.08006 D28 -0.00783 0.00000 -0.00002 0.00000 -0.00002 -0.00785 D29 -3.14020 -0.00000 0.00002 -0.00010 -0.00008 -3.14028 D30 1.14864 0.00000 -0.00008 0.00012 0.00004 1.14868 D31 -0.97089 0.00000 -0.00007 0.00010 0.00004 -0.97085 D32 -3.01513 -0.00000 -0.00009 -0.00000 -0.00009 -3.01522 D33 -3.04478 0.00000 -0.00008 0.00013 0.00006 -3.04472 D34 1.11888 0.00000 -0.00006 0.00011 0.00005 1.11893 D35 -0.92536 -0.00000 -0.00009 0.00001 -0.00008 -0.92544 D36 -0.95388 0.00000 -0.00008 0.00011 0.00004 -0.95384 D37 -3.07341 0.00000 -0.00006 0.00010 0.00003 -3.07337 D38 1.16554 -0.00000 -0.00009 -0.00001 -0.00010 1.16544 D39 -0.04142 0.00000 -0.00001 -0.00005 -0.00007 -0.04149 D40 -3.12744 0.00000 -0.00002 -0.00005 -0.00008 -3.12752 D41 2.00567 0.00000 -0.00003 -0.00007 -0.00010 2.00557 D42 -1.08035 0.00000 -0.00004 -0.00007 -0.00011 -1.08046 D43 -2.17944 -0.00000 -0.00004 -0.00000 -0.00004 -2.17948 D44 1.01773 -0.00000 -0.00005 -0.00000 -0.00005 1.01767 D45 0.10035 -0.00000 0.00012 0.00012 0.00024 0.10059 D46 -3.03425 -0.00000 0.00007 0.00008 0.00014 -3.03410 D47 -1.94694 0.00000 0.00014 0.00023 0.00037 -1.94657 D48 1.20165 0.00000 0.00008 0.00019 0.00028 1.20193 D49 2.23863 0.00000 0.00013 0.00013 0.00027 2.23890 D50 -0.89596 0.00000 0.00008 0.00009 0.00017 -0.89579 D51 -3.10980 -0.00000 -0.00003 -0.00003 -0.00006 -3.10986 D52 -0.02691 0.00000 -0.00000 0.00006 0.00005 -0.02686 D53 -0.02158 -0.00000 -0.00002 -0.00003 -0.00005 -0.02163 D54 3.06131 0.00000 0.00001 0.00006 0.00006 3.06137 D55 0.05224 0.00000 0.00001 0.00003 0.00004 0.05228 D56 -3.12638 0.00000 0.00005 0.00007 0.00011 -3.12627 D57 -3.03480 -0.00000 0.00000 0.00002 0.00003 -3.03477 D58 0.06976 0.00000 0.00004 0.00007 0.00010 0.06986 D59 3.13784 -0.00000 -0.00001 -0.00001 -0.00002 3.13782 D60 -0.05347 -0.00000 -0.00000 -0.00002 -0.00002 -0.05349 D61 0.05261 -0.00000 -0.00003 -0.00009 -0.00013 0.05249 D62 -3.13870 -0.00000 -0.00002 -0.00010 -0.00013 -3.13883 D63 -3.10820 0.00000 0.00002 0.00004 0.00005 -3.10815 D64 0.08434 0.00000 0.00001 0.00002 0.00003 0.08437 D65 0.08384 0.00000 0.00001 0.00005 0.00005 0.08390 D66 -3.00679 0.00000 -0.00000 0.00003 0.00003 -3.00676 D67 -0.03630 -0.00000 0.00001 -0.00002 -0.00001 -0.03631 D68 3.05181 0.00000 0.00002 -0.00000 0.00002 3.05183 D69 3.06348 0.00000 0.00000 0.00000 0.00001 3.06348 D70 -0.04024 -0.00000 -0.00003 -0.00004 -0.00007 -0.04031 D71 0.08313 -0.00001 -0.00004 -0.00025 -0.00030 0.08283 D72 -3.11790 -0.00000 -0.00008 -0.00013 -0.00021 -3.11811 D73 -3.06536 -0.00001 0.00001 -0.00021 -0.00020 -3.06557 D74 0.01680 -0.00000 -0.00003 -0.00008 -0.00011 0.01668 D75 0.00315 -0.00001 0.00009 -0.00027 -0.00018 0.00297 D76 3.13499 -0.00000 0.00005 -0.00016 -0.00012 3.13488 D77 -3.13238 0.00000 0.00006 -0.00000 0.00006 -3.13232 D78 -0.00054 0.00000 0.00002 0.00010 0.00012 -0.00042 D79 -3.09354 0.00000 0.00031 0.00012 0.00043 -3.09312 D80 0.04892 0.00000 0.00030 0.00010 0.00039 0.04931 D81 0.05835 -0.00000 0.00035 0.00001 0.00036 0.05871 D82 -3.08238 -0.00000 0.00034 -0.00001 0.00033 -3.08205 D83 -3.13856 -0.00000 -0.00000 -0.00002 -0.00002 -3.13858 D84 0.00724 -0.00000 0.00002 -0.00001 0.00001 0.00725 D85 0.00216 0.00000 0.00001 0.00001 0.00002 0.00218 D86 -3.13522 0.00000 0.00003 0.00001 0.00005 -3.13518 D87 3.13881 0.00000 0.00000 0.00002 0.00002 3.13883 D88 -0.00154 0.00000 0.00000 0.00002 0.00002 -0.00152 D89 -0.00194 0.00000 -0.00001 -0.00000 -0.00001 -0.00195 D90 3.14089 0.00000 -0.00001 -0.00000 -0.00001 3.14089 D91 -0.00070 -0.00000 -0.00000 -0.00001 -0.00001 -0.00071 D92 -3.14105 -0.00000 0.00001 -0.00000 0.00000 -3.14105 D93 3.13679 -0.00000 -0.00003 -0.00001 -0.00004 3.13675 D94 -0.00357 -0.00000 -0.00002 -0.00001 -0.00003 -0.00359 D95 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D96 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D97 3.13934 -0.00000 -0.00001 -0.00000 -0.00001 3.13933 D98 -0.00199 -0.00000 -0.00001 0.00000 -0.00001 -0.00200 D99 0.00124 0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14103 0.00000 0.00000 0.00000 0.00001 -3.14102 D101 -3.14061 0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D102 0.00030 0.00000 -0.00000 0.00000 0.00000 0.00030 D103 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002748 0.000006 NO RMS Displacement 0.000522 0.000004 NO Predicted change in Energy=-1.708377D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200901 5.357608 7.722597 2 9 0 -0.350550 7.418153 1.469782 3 9 0 2.951974 10.149309 4.814122 4 8 0 2.729519 5.925742 5.047868 5 1 0 1.785003 5.732256 4.979622 6 7 0 5.158345 6.087844 1.632562 7 7 0 4.906271 8.149853 2.525750 8 7 0 4.745722 7.199142 3.471401 9 7 0 1.882518 7.728186 8.746175 10 7 0 -0.105335 9.145969 15.942649 11 6 0 5.152182 7.433188 1.444938 12 6 0 4.894393 5.979889 2.921543 13 6 0 4.413752 7.549166 4.828619 14 6 0 2.913802 7.317196 5.134929 15 6 0 2.013971 8.094518 4.122921 16 6 0 1.193249 7.391058 3.236110 17 6 0 0.433499 8.105724 2.322702 18 6 0 0.417552 9.501207 2.306079 19 6 0 1.256909 10.199979 3.159461 20 6 0 2.044788 9.486296 4.023349 21 6 0 2.562174 7.842493 6.470799 22 6 0 2.205926 7.122089 7.593225 23 6 0 1.770083 5.505063 9.340257 24 6 0 1.643294 6.851910 9.725409 25 6 0 1.270900 7.321246 11.068350 26 6 0 1.070344 6.427719 12.128456 27 6 0 0.716330 6.892840 13.384760 28 6 0 0.558615 8.268524 13.596137 29 6 0 0.758876 9.171407 12.542915 30 6 0 1.112135 8.695944 11.291523 31 6 0 0.192528 8.752389 14.890629 32 1 0 5.340435 7.899728 0.487247 33 1 0 4.803370 5.067439 3.492705 34 1 0 1.167444 6.308308 3.198924 35 1 0 -0.297738 9.996064 1.648471 36 1 0 2.576187 8.920564 6.595752 37 1 0 1.620256 4.621977 9.947021 38 1 0 1.191906 5.359509 11.986695 39 1 0 0.562774 6.196994 14.202037 40 1 0 0.636390 10.235855 12.710410 41 1 0 1.268428 9.385883 10.470018 42 1 0 4.667596 8.597378 4.970588 43 1 0 4.998284 6.932391 5.515488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060697 0.000000 3 F 5.655416 5.436035 0.000000 4 O 2.785029 4.951446 4.235876 0.000000 5 H 2.799508 4.440925 4.571604 0.966543 0.000000 6 N 6.809423 5.669580 5.611229 4.194018 4.765363 7 N 6.490214 5.411527 3.612997 4.005746 4.648503 8 N 5.285832 5.479638 3.704581 2.858648 3.632126 9 N 2.601676 7.617650 4.739895 4.200439 4.263821 10 N 9.340217 14.577700 11.584383 11.709078 11.636786 11 C 7.240656 5.502808 4.854857 4.595954 5.169628 12 C 5.540059 5.629000 4.973822 3.034942 3.737020 13 C 4.251441 5.830739 2.982909 2.349515 3.199107 14 C 3.323288 4.909123 2.850480 1.406302 1.952010 15 C 4.525847 3.617675 2.362154 2.463966 2.523221 16 C 5.027807 2.346052 3.631967 2.791012 2.478231 17 C 6.311475 1.347204 4.089758 4.177387 3.810399 18 C 7.049002 2.372443 3.624032 5.064243 4.818999 19 C 6.720260 3.630082 2.369328 4.899364 4.853084 20 C 5.545708 4.066394 1.374007 3.767764 3.882623 21 C 2.805738 5.802947 2.866692 2.393046 2.698278 22 C 1.769224 6.642271 4.176608 2.860810 2.989938 23 C 1.680527 8.372656 6.591797 4.418381 4.366575 24 C 2.560297 8.511840 6.058566 4.890508 4.878135 25 C 3.989341 9.735039 7.066775 6.349898 6.313620 26 C 4.672781 10.798482 8.419634 7.289689 7.218049 27 C 6.051526 11.974175 9.437082 8.630873 8.551921 28 C 6.757885 12.190086 9.294585 9.125478 9.065375 29 C 6.313474 11.265833 8.093219 8.401994 8.371624 30 C 5.006709 10.011933 6.888686 7.019486 7.005448 31 C 8.181612 13.497935 10.540490 10.550176 10.482616 32 H 8.286697 5.795222 5.430213 5.613624 6.125395 33 H 4.974840 6.015061 5.567693 2.730581 3.429787 34 H 4.736611 2.554602 4.532847 2.450516 1.970812 35 H 8.040739 2.584636 4.539323 6.106367 5.797796 36 H 3.755699 6.090861 2.196642 3.374673 3.661033 37 H 2.413786 9.141458 7.659734 5.189602 5.092633 38 H 4.381849 10.826940 8.802603 7.129670 7.042001 39 H 6.735812 12.823248 10.462409 9.411013 9.314653 40 H 7.150054 11.630357 8.229264 9.037302 9.020355 41 H 4.964355 9.353999 5.950320 6.595989 6.615156 42 H 4.914697 6.231211 2.318691 3.301478 4.064277 43 H 3.895719 6.724115 3.876579 2.525729 3.471693 6 7 8 9 10 6 N 0.000000 7 N 2.261240 0.000000 8 N 2.187823 1.350512 0.000000 9 N 8.001578 6.929254 6.025036 0.000000 10 N 15.551111 14.356936 13.522385 7.599402 0.000000 11 C 1.358378 1.319938 2.080034 8.005360 15.516402 12 C 1.320150 2.205795 1.345743 6.786330 14.302816 13 C 3.592306 2.430350 1.440403 4.667595 12.103454 14 C 4.337724 3.386896 2.477335 3.778036 11.369539 15 C 4.485054 3.304454 2.947650 4.639607 12.054169 16 C 4.471210 3.855764 3.565425 5.563232 12.892717 17 C 5.183850 4.477596 4.553753 6.595695 13.670238 18 C 5.880459 4.692869 5.038903 6.838462 13.651214 19 C 5.870458 4.233492 4.612390 6.141052 12.898704 20 C 5.192260 3.495278 3.582005 5.042060 12.116459 21 C 5.764324 4.599203 3.765391 2.377464 9.926258 22 C 6.731711 5.833306 4.842100 1.342103 8.896680 23 C 8.439699 7.954124 6.794689 2.303878 7.769490 24 C 8.856272 8.010416 6.989867 1.335660 6.853793 25 C 10.279475 9.320865 8.354815 2.435606 5.383533 26 C 11.269030 10.482940 9.436529 3.713579 4.828993 27 C 12.589426 11.706997 10.705349 4.855334 3.506355 28 C 13.001538 11.894102 11.008438 5.056364 2.591690 29 C 12.161393 10.889814 10.103322 4.214344 3.507948 30 C 10.792105 9.567260 8.752010 2.829990 4.828843 31 C 14.406092 13.246609 12.391244 6.454408 1.162056 32 H 2.151239 2.099180 3.122448 8.955250 16.434080 33 H 2.151130 3.232160 2.132588 6.573424 13.990386 34 H 4.292945 4.221763 3.697553 5.770561 13.117729 35 H 6.711429 5.591049 6.048334 7.763645 14.320727 36 H 6.270973 4.752705 4.175134 2.554850 9.726554 37 H 9.154074 8.849806 7.638322 3.340561 7.706603 38 H 11.111758 10.540019 9.408723 4.072904 5.627583 39 H 13.383680 12.610127 11.560618 5.818308 3.488919 40 H 12.663838 11.238798 10.557818 4.853494 3.490756 41 H 10.203389 8.824572 8.115051 2.469150 5.647519 42 H 4.204880 2.496893 2.051519 4.771500 11.977810 43 H 3.976933 3.229429 2.076833 4.558358 11.818314 11 12 13 14 15 11 C 0.000000 12 C 2.087796 0.000000 13 C 3.465260 2.516065 0.000000 14 C 4.317387 3.257331 1.548382 0.000000 15 C 4.178196 3.769854 2.560150 1.561437 0.000000 16 C 4.345483 3.973515 3.596210 2.563449 1.398168 17 C 4.846518 4.977686 4.736221 3.831749 2.395580 18 C 5.237843 5.728926 5.113051 4.359308 2.797900 19 C 5.076206 5.576473 4.447309 3.867584 2.436055 20 C 4.529829 4.650711 3.164320 2.587623 1.395675 21 C 5.668770 4.637430 2.492215 1.477880 2.424165 22 C 6.824854 5.509727 3.563697 2.565614 3.609082 23 C 8.802972 7.154486 5.614466 4.719821 5.829696 24 C 9.012013 7.590960 5.669230 4.785728 5.750596 25 C 10.377232 9.016619 6.990259 6.156674 7.027737 26 C 11.480850 9.979536 8.107012 7.286901 8.231479 27 C 12.748651 11.303477 9.343941 8.548022 9.429187 28 C 13.017307 11.746650 9.604631 8.834250 9.585936 29 C 12.061825 10.948017 8.689082 7.934738 8.580865 30 C 10.717825 9.578048 7.347443 6.561296 7.250095 31 C 14.391840 13.154973 10.977729 10.229311 10.940475 32 H 1.081791 3.132177 4.452993 5.275304 4.931676 33 H 3.148298 1.080313 2.845248 3.365824 4.164268 34 H 4.496661 3.751660 3.838509 2.795664 2.181955 35 H 6.025893 6.686449 6.188602 5.444788 3.883655 36 H 5.948019 5.246091 2.894847 2.195172 2.667083 37 H 9.626153 7.869005 6.524577 5.665130 6.792179 38 H 11.450439 9.811741 8.149414 7.331041 8.366302 39 H 13.613758 12.085512 10.223472 9.433697 10.358337 40 H 12.456251 11.491987 9.143817 8.431672 8.957010 41 H 10.017416 9.040348 6.715056 5.953982 6.519900 42 H 3.744378 3.331857 1.087814 2.177537 2.830748 43 H 4.104127 2.765249 1.092648 2.153593 3.492264 16 17 18 19 20 16 C 0.000000 17 C 1.386464 0.000000 18 C 2.432981 1.395673 0.000000 19 C 2.810688 2.400848 1.386025 0.000000 20 C 2.394762 2.719270 2.365827 1.369817 0.000000 21 C 3.541322 4.669824 4.969470 4.269241 2.993291 22 C 4.481328 5.646897 6.067322 5.480174 4.284793 23 C 6.414852 7.602366 8.202327 7.778678 6.647947 24 C 6.527191 7.604980 7.972934 7.380416 6.294019 25 C 7.832936 8.820601 9.069610 8.416521 7.410694 26 C 8.945219 9.968655 10.312689 9.731784 8.717637 27 C 10.172058 11.131945 11.385518 10.760397 9.804429 28 C 10.416471 11.275305 11.358029 10.636839 9.763706 29 C 9.485512 10.280773 10.247833 9.452788 8.621817 30 C 8.160820 9.013804 9.048155 8.271247 7.370269 31 C 11.776352 12.586860 12.608817 11.867971 11.048406 32 H 5.001415 5.243028 5.487045 5.395096 5.087485 33 H 4.300932 5.449390 6.348368 6.247511 5.236186 34 H 1.083696 2.130058 3.399135 3.892900 3.398385 35 H 3.395541 2.136043 1.090399 2.177522 3.374513 36 H 3.941967 4.849127 4.837163 3.896857 2.686949 37 H 7.272308 8.466117 9.145348 8.793015 7.676700 38 H 8.983314 10.075199 10.557823 10.067494 9.009587 39 H 11.048748 12.032396 12.347175 11.766232 10.799147 40 H 9.907842 10.605805 10.432531 9.571153 8.832353 41 H 7.504292 8.289431 8.208970 7.355755 6.494025 42 H 4.066289 5.018027 5.096998 4.181063 2.926868 43 H 4.459174 5.692790 6.154855 5.497807 4.179958 21 22 23 24 25 21 C 0.000000 22 C 1.380483 0.000000 23 C 3.784809 2.420094 0.000000 24 C 3.523930 2.221658 1.406561 0.000000 25 C 4.803807 3.604225 2.556171 1.470525 0.000000 26 C 6.019653 4.726523 3.019102 2.506560 1.400870 27 C 7.218853 5.984424 4.403898 3.775153 2.420089 28 C 7.413919 6.329526 5.216980 4.262142 2.791844 29 C 6.472132 5.549152 4.972086 3.755076 2.420662 30 C 5.105916 4.165431 3.797639 2.476955 1.401716 31 C 8.794127 7.743627 6.621211 5.691752 4.221478 32 H 6.597341 7.805434 9.841627 10.005520 11.351454 33 H 4.646819 5.270917 6.601986 7.212283 8.657274 34 H 3.873520 4.588089 6.222889 6.566349 7.935025 35 H 6.005982 7.061739 9.143771 8.882018 9.917127 36 H 1.085379 2.089631 4.455082 3.865795 4.926025 37 H 4.831465 3.483378 1.081874 2.241036 2.943719 38 H 6.202254 4.841230 2.712767 2.746712 2.167489 39 H 8.153362 6.872565 5.057002 4.651519 3.403730 40 H 6.954824 6.192299 5.918073 4.623329 3.404983 41 H 4.477677 3.778837 4.072933 2.667580 2.149589 42 H 2.693192 3.887740 6.087036 5.899270 7.095686 43 H 2.770476 3.485720 5.204556 5.383853 6.699170 26 27 28 29 30 26 C 0.000000 27 C 1.385627 0.000000 28 C 2.409257 1.400736 0.000000 29 C 2.792242 2.429482 1.401635 0.000000 30 C 2.418067 2.790965 2.408385 1.384499 0.000000 31 C 3.715408 2.449476 1.429635 2.451141 3.715162 32 H 12.486722 13.738341 13.958683 12.959436 11.629483 33 H 9.505895 10.857658 11.416840 10.728783 9.360173 34 H 8.930858 10.212562 10.597885 9.781331 8.437656 35 H 11.155036 12.181905 12.102251 10.976584 9.831913 36 H 6.252411 7.325391 7.314447 6.223687 4.923837 37 H 2.884747 4.218050 5.266919 5.308291 4.320079 38 H 1.084411 2.128817 3.384336 3.876528 3.409022 39 H 2.147231 1.084308 2.158325 3.411492 3.875260 40 H 3.876711 3.411288 2.158924 1.084485 2.147300 41 H 3.397114 3.875021 3.394841 2.145354 1.084119 42 H 8.299561 9.450727 9.559915 8.540944 7.252947 43 H 7.708096 8.958913 9.316266 8.507085 7.181564 31 32 33 34 35 31 C 0.000000 32 H 15.319445 0.000000 33 H 12.835552 4.164502 0.000000 34 H 11.984155 5.224908 3.853053 0.000000 35 H 13.309465 6.126342 7.328973 4.260307 0.000000 36 H 8.632213 6.782110 5.425479 4.510752 5.821661 37 H 6.598331 10.680389 7.210330 6.970335 10.071021 38 H 4.576377 12.486005 9.234492 8.838876 11.427842 39 H 2.672318 14.622613 11.573606 11.020277 13.144027 40 H 2.674143 13.303806 11.359680 10.304175 11.103900 41 H 4.593547 10.883273 8.934633 7.896232 8.980250 42 H 10.883817 4.586914 3.829235 4.541993 6.135741 43 H 10.691163 5.131863 2.758204 4.520098 7.237940 36 37 38 39 40 36 H 0.000000 37 H 5.533774 0.000000 38 H 6.607542 2.210815 0.000000 39 H 8.326298 4.658767 2.450496 0.000000 40 H 6.548423 6.334030 4.960959 4.306132 0.000000 41 H 4.115421 4.805425 4.303237 4.959327 2.478161 42 H 2.668258 7.060806 8.472896 10.384173 8.879193 43 H 3.314568 6.032211 7.670658 9.781140 9.039132 41 42 43 41 H 0.000000 42 H 6.513049 0.000000 43 H 6.669244 1.782822 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167339 0.0585104 0.0553871 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6583743797 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= -0.000761 0.000418 -0.000273 Rot= 1.000000 -0.000007 0.000001 0.000027 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2843 1374. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3316 3198. Error on total polarization charges = 0.01019 SCF Done: E(RPBE1PBE) = -1753.10334360 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005133 0.000002037 0.000007761 2 9 -0.000001915 -0.000002193 -0.000004166 3 9 -0.000002934 -0.000006826 -0.000003041 4 8 0.000005394 -0.000000844 -0.000005124 5 1 -0.000006483 0.000000673 -0.000000273 6 7 0.000011475 0.000003041 -0.000004430 7 7 0.000001361 -0.000003865 -0.000003595 8 7 0.000004585 -0.000002480 -0.000003178 9 7 0.000003870 0.000002598 0.000001979 10 7 0.000004663 -0.000000328 -0.000002611 11 6 -0.000012401 0.000003768 -0.000005401 12 6 -0.000012062 0.000001496 0.000010239 13 6 -0.000002808 -0.000002462 0.000006034 14 6 -0.000019526 0.000005512 0.000000282 15 6 0.000011948 -0.000009938 0.000004712 16 6 0.000000662 0.000000332 -0.000002665 17 6 -0.000003513 0.000011814 0.000005262 18 6 -0.000001995 -0.000012330 -0.000002962 19 6 -0.000004959 0.000003068 -0.000001381 20 6 0.000007842 0.000004744 0.000006909 21 6 0.000004248 -0.000001187 -0.000006521 22 6 -0.000001036 -0.000003611 0.000000435 23 6 -0.000002188 -0.000004921 -0.000009677 24 6 0.000000221 0.000005917 0.000010292 25 6 0.000002845 0.000004476 -0.000003464 26 6 0.000001985 0.000001054 -0.000002454 27 6 0.000001368 0.000006058 0.000001060 28 6 0.000004753 -0.000003518 -0.000005497 29 6 0.000000620 -0.000000220 0.000004682 30 6 0.000002346 -0.000005146 -0.000003586 31 6 -0.000002185 0.000004220 0.000008203 32 1 -0.000000525 -0.000001124 -0.000002700 33 1 -0.000001638 -0.000001615 0.000000366 34 1 -0.000002546 -0.000001409 0.000000878 35 1 -0.000003187 0.000000810 -0.000000043 36 1 -0.000002575 0.000002079 0.000001881 37 1 -0.000000482 -0.000001315 0.000000779 38 1 0.000001200 -0.000001263 -0.000000046 39 1 0.000002017 0.000000060 0.000001193 40 1 0.000001689 0.000000897 0.000000459 41 1 0.000001031 0.000001389 -0.000000193 42 1 0.000001341 0.000002259 0.000000071 43 1 0.000002358 -0.000001708 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019526 RMS 0.000004816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011138 RMS 0.000002778 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.75D-08 DEPred=-1.71D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.43D-03 DXMaxT set to 1.43D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00054 0.00260 0.00535 0.00799 0.01107 Eigenvalues --- 0.01203 0.01499 0.01556 0.01728 0.01795 Eigenvalues --- 0.01819 0.01893 0.02039 0.02056 0.02074 Eigenvalues --- 0.02077 0.02137 0.02141 0.02143 0.02179 Eigenvalues --- 0.02181 0.02193 0.02209 0.02215 0.02267 Eigenvalues --- 0.02304 0.02313 0.02404 0.02462 0.02480 Eigenvalues --- 0.02534 0.02609 0.03796 0.04321 0.04857 Eigenvalues --- 0.05508 0.06426 0.06610 0.07144 0.07507 Eigenvalues --- 0.08174 0.08498 0.09406 0.11617 0.12885 Eigenvalues --- 0.15395 0.15843 0.15906 0.15981 0.16001 Eigenvalues --- 0.16004 0.16005 0.16011 0.16049 0.16074 Eigenvalues --- 0.16422 0.17982 0.19911 0.21611 0.22045 Eigenvalues --- 0.22362 0.23005 0.23569 0.23622 0.23793 Eigenvalues --- 0.23850 0.23984 0.24358 0.24873 0.24958 Eigenvalues --- 0.25033 0.25107 0.25282 0.25869 0.26759 Eigenvalues --- 0.27669 0.28400 0.32109 0.32771 0.34376 Eigenvalues --- 0.34522 0.34862 0.34971 0.35244 0.35323 Eigenvalues --- 0.35368 0.35401 0.35445 0.35528 0.35768 Eigenvalues --- 0.35831 0.35894 0.36446 0.37693 0.40023 Eigenvalues --- 0.40188 0.41071 0.41366 0.41792 0.42476 Eigenvalues --- 0.43233 0.44541 0.45383 0.45684 0.46504 Eigenvalues --- 0.46693 0.46824 0.47246 0.47330 0.48843 Eigenvalues --- 0.49343 0.50620 0.51681 0.52364 0.53651 Eigenvalues --- 0.53821 0.54564 0.55376 0.56401 0.57398 Eigenvalues --- 0.60031 0.65335 1.27232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-5.72168138D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.58715 -0.75721 0.17006 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00048176 RMS(Int)= 0.00000006 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 3.34335 -0.00000 0.00001 0.00000 0.00001 3.34336 R2 3.17574 -0.00000 -0.00003 -0.00000 -0.00003 3.17571 R3 2.54585 0.00000 0.00000 0.00000 0.00001 2.54585 R4 2.59650 -0.00001 0.00001 -0.00000 0.00001 2.59650 R5 1.82650 0.00001 -0.00000 0.00001 0.00000 1.82650 R6 2.65753 0.00000 0.00003 -0.00001 0.00003 2.65755 R7 2.56696 0.00000 0.00001 -0.00000 0.00001 2.56697 R8 2.49472 0.00001 0.00001 0.00000 0.00001 2.49473 R9 2.55210 0.00000 0.00000 0.00000 0.00001 2.55211 R10 2.49432 -0.00000 -0.00000 -0.00000 -0.00001 2.49432 R11 2.54308 -0.00001 -0.00001 -0.00000 -0.00001 2.54308 R12 2.72197 0.00000 0.00000 0.00000 0.00001 2.72197 R13 2.53621 0.00000 0.00000 0.00000 0.00000 2.53621 R14 2.52403 -0.00000 -0.00000 -0.00000 -0.00000 2.52403 R15 2.19597 -0.00000 0.00000 -0.00000 -0.00000 2.19597 R16 2.04429 0.00000 0.00000 0.00000 0.00000 2.04429 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92602 0.00000 0.00001 0.00000 0.00001 2.92603 R19 2.05567 0.00000 0.00000 0.00000 0.00001 2.05568 R20 2.06481 0.00000 -0.00000 0.00000 0.00000 2.06481 R21 2.95069 -0.00001 -0.00006 -0.00001 -0.00007 2.95062 R22 2.79279 -0.00000 0.00000 0.00000 0.00000 2.79279 R23 2.64216 0.00000 -0.00001 0.00000 -0.00001 2.64215 R24 2.63744 -0.00000 0.00001 -0.00000 0.00001 2.63745 R25 2.62004 0.00000 0.00001 0.00000 0.00001 2.62004 R26 2.04789 0.00000 0.00000 -0.00000 0.00000 2.04789 R27 2.63744 -0.00001 -0.00001 -0.00001 -0.00001 2.63743 R28 2.61921 0.00000 0.00001 0.00000 0.00002 2.61922 R29 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R30 2.58858 0.00001 -0.00000 0.00000 0.00000 2.58858 R31 2.60874 0.00000 -0.00001 0.00000 -0.00001 2.60873 R32 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R33 2.65802 0.00001 0.00001 0.00000 0.00001 2.65803 R34 2.04445 0.00000 0.00000 0.00000 0.00000 2.04445 R35 2.77889 -0.00001 -0.00001 -0.00001 -0.00001 2.77887 R36 2.64726 -0.00000 -0.00000 -0.00000 -0.00000 2.64726 R37 2.64886 -0.00000 -0.00000 -0.00000 -0.00001 2.64885 R38 2.61846 0.00000 0.00001 0.00000 0.00001 2.61846 R39 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R40 2.64701 -0.00000 -0.00000 -0.00000 -0.00000 2.64700 R41 2.04904 0.00000 -0.00000 0.00000 -0.00000 2.04904 R42 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R43 2.70162 0.00001 0.00000 0.00000 0.00001 2.70162 R44 2.61632 0.00000 0.00000 0.00000 0.00000 2.61633 R45 2.04938 0.00000 -0.00000 0.00000 -0.00000 2.04938 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55440 0.00000 -0.00001 0.00000 -0.00000 1.55440 A2 1.90763 -0.00000 -0.00001 -0.00001 -0.00002 1.90760 A3 1.78743 0.00000 -0.00000 0.00001 0.00001 1.78744 A4 1.78574 0.00000 0.00001 0.00001 0.00001 1.78575 A5 1.91618 0.00000 -0.00000 -0.00000 -0.00000 1.91618 A6 2.11310 0.00000 0.00001 0.00000 0.00001 2.11311 A7 2.25315 -0.00000 -0.00001 -0.00000 -0.00001 2.25314 A8 1.95703 0.00000 -0.00000 0.00000 -0.00000 1.95702 A9 2.01030 -0.00000 -0.00000 -0.00001 -0.00001 2.01028 A10 2.15151 0.00000 -0.00000 0.00000 -0.00000 2.15150 A11 2.12136 0.00000 0.00001 0.00001 0.00002 2.12137 A12 1.92511 -0.00000 0.00000 -0.00001 -0.00000 1.92510 A13 2.21696 0.00000 0.00001 0.00000 0.00001 2.21698 A14 2.14111 0.00000 -0.00001 0.00000 -0.00001 2.14110 A15 1.95331 -0.00000 -0.00001 -0.00000 -0.00001 1.95331 A16 1.87900 0.00000 -0.00000 -0.00001 -0.00001 1.87899 A17 1.90907 -0.00000 -0.00000 0.00001 0.00001 1.90908 A18 1.92260 0.00000 0.00001 -0.00002 -0.00000 1.92260 A19 1.88526 0.00000 0.00001 0.00002 0.00002 1.88529 A20 1.91458 -0.00000 -0.00001 0.00000 -0.00001 1.91457 A21 1.83685 0.00000 -0.00002 0.00001 -0.00001 1.83684 A22 1.95727 -0.00000 0.00001 -0.00001 -0.00000 1.95727 A23 1.95678 0.00001 -0.00005 0.00003 -0.00001 1.95676 A24 1.93420 -0.00000 0.00000 -0.00002 -0.00001 1.93419 A25 1.93484 -0.00001 -0.00004 -0.00002 -0.00007 1.93477 A26 1.84605 0.00000 0.00008 0.00001 0.00010 1.84614 A27 2.09312 0.00001 0.00003 0.00000 0.00003 2.09314 A28 2.12934 -0.00000 -0.00000 -0.00000 -0.00001 2.12933 A29 2.05945 -0.00000 -0.00002 0.00000 -0.00002 2.05943 A30 2.07165 0.00000 0.00001 -0.00000 0.00001 2.07166 A31 2.13937 0.00000 -0.00001 -0.00001 -0.00002 2.13935 A32 2.07072 -0.00000 0.00000 0.00001 0.00001 2.07073 A33 2.06341 -0.00000 -0.00000 0.00000 -0.00000 2.06341 A34 2.08991 -0.00000 0.00001 -0.00000 0.00001 2.08992 A35 2.12881 0.00000 -0.00001 0.00000 -0.00000 2.12880 A36 2.08270 0.00000 0.00001 -0.00000 0.00001 2.08270 A37 2.05833 0.00000 -0.00001 0.00000 -0.00001 2.05832 A38 2.14097 -0.00000 0.00001 -0.00000 0.00001 2.14098 A39 2.06456 0.00000 -0.00002 0.00000 -0.00002 2.06455 A40 2.04284 -0.00000 -0.00002 -0.00001 -0.00003 2.04282 A41 2.08439 0.00001 -0.00000 0.00001 0.00001 2.08440 A42 2.15537 -0.00000 0.00002 -0.00000 0.00002 2.15539 A43 2.22793 0.00001 -0.00001 0.00002 0.00001 2.22794 A44 2.04209 -0.00000 0.00001 -0.00001 0.00000 2.04209 A45 2.01315 -0.00001 0.00000 -0.00002 -0.00001 2.01313 A46 1.96805 0.00000 0.00001 -0.00000 0.00000 1.96805 A47 2.19031 0.00001 -0.00001 0.00001 0.00000 2.19031 A48 2.12350 -0.00001 0.00001 -0.00001 -0.00000 2.12350 A49 1.95057 0.00000 0.00001 -0.00000 0.00001 1.95058 A50 2.09873 -0.00000 0.00000 0.00001 0.00001 2.09874 A51 2.23387 0.00000 -0.00002 -0.00000 -0.00002 2.23385 A52 1.99469 -0.00000 -0.00001 0.00000 -0.00001 1.99468 A53 2.10076 -0.00000 0.00001 -0.00000 0.00001 2.10077 A54 2.18769 0.00000 0.00000 -0.00000 0.00000 2.18770 A55 2.12207 -0.00000 -0.00001 -0.00000 -0.00001 2.12206 A56 2.07956 0.00000 0.00000 0.00000 0.00000 2.07956 A57 2.08156 0.00000 0.00001 0.00000 0.00001 2.08157 A58 2.10434 -0.00000 -0.00001 -0.00000 -0.00001 2.10434 A59 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A60 2.06898 0.00000 0.00000 0.00000 0.00001 2.06898 A61 2.08893 0.00000 -0.00000 0.00000 -0.00000 2.08893 A62 2.09919 -0.00000 -0.00000 -0.00000 -0.00000 2.09919 A63 2.09506 -0.00000 0.00000 -0.00000 0.00000 2.09507 A64 2.09805 -0.00000 0.00001 -0.00000 0.00001 2.09806 A65 2.09194 0.00000 -0.00000 0.00000 -0.00000 2.09194 A66 2.09319 -0.00000 -0.00000 -0.00000 -0.00001 2.09319 A67 2.08796 0.00000 -0.00000 0.00000 -0.00000 2.08796 A68 2.09448 -0.00000 0.00000 -0.00000 0.00000 2.09448 A69 2.10075 0.00000 0.00000 -0.00000 0.00000 2.10075 A70 2.10552 -0.00000 -0.00000 -0.00000 -0.00000 2.10552 A71 2.07963 0.00000 0.00001 0.00000 0.00001 2.07964 A72 2.09803 -0.00000 -0.00000 0.00000 -0.00000 2.09802 A73 3.14187 0.00000 -0.00000 0.00000 0.00000 3.14187 A74 3.14126 0.00000 0.00004 0.00000 0.00004 3.14130 D1 -0.00629 0.00000 -0.00018 0.00026 0.00008 -0.00621 D2 3.08054 0.00000 -0.00009 0.00015 0.00006 3.08060 D3 0.00184 -0.00000 0.00017 -0.00027 -0.00010 0.00174 D4 3.13768 -0.00000 -0.00001 -0.00008 -0.00010 3.13759 D5 -2.86412 -0.00000 0.00000 -0.00007 -0.00007 -2.86419 D6 -0.75970 -0.00000 0.00000 -0.00009 -0.00009 -0.75978 D7 1.31415 0.00000 0.00009 -0.00006 0.00003 1.31418 D8 0.00203 0.00001 -0.00018 0.00028 0.00010 0.00213 D9 3.13608 0.00000 -0.00000 0.00002 0.00002 3.13610 D10 -0.00492 -0.00001 0.00012 -0.00025 -0.00013 -0.00505 D11 3.13813 -0.00000 0.00005 -0.00007 -0.00002 3.13811 D12 -0.00465 0.00000 -0.00007 0.00002 -0.00005 -0.00470 D13 -3.10809 0.00000 -0.00004 0.00004 -0.00000 -3.10809 D14 0.00161 -0.00000 0.00015 -0.00019 -0.00003 0.00157 D15 -3.13258 0.00000 -0.00002 0.00006 0.00005 -3.13254 D16 0.00635 0.00000 -0.00004 0.00015 0.00012 0.00647 D17 -3.13662 -0.00000 0.00003 -0.00002 0.00001 -3.13661 D18 3.10584 0.00000 -0.00007 0.00013 0.00007 3.10590 D19 -0.03714 -0.00000 0.00000 -0.00004 -0.00004 -0.03717 D20 1.78190 -0.00000 -0.00007 -0.00009 -0.00016 1.78174 D21 -0.33328 -0.00000 -0.00009 -0.00006 -0.00015 -0.33343 D22 -2.41268 -0.00000 -0.00007 -0.00006 -0.00013 -2.41281 D23 -1.31343 -0.00000 -0.00004 -0.00006 -0.00010 -1.31353 D24 2.85458 -0.00000 -0.00005 -0.00004 -0.00009 2.85448 D25 0.77517 0.00000 -0.00004 -0.00004 -0.00007 0.77510 D26 0.00914 -0.00000 0.00014 -0.00018 -0.00004 0.00910 D27 -3.08006 -0.00000 0.00005 -0.00007 -0.00002 -3.08009 D28 -0.00785 0.00000 -0.00001 -0.00003 -0.00004 -0.00788 D29 -3.14028 0.00000 -0.00004 0.00005 0.00001 -3.14027 D30 1.14868 -0.00000 0.00004 0.00021 0.00025 1.14893 D31 -0.97085 0.00000 0.00003 0.00023 0.00027 -0.97059 D32 -3.01522 0.00000 -0.00005 0.00024 0.00019 -3.01503 D33 -3.04472 -0.00000 0.00004 0.00019 0.00023 -3.04449 D34 1.11893 0.00000 0.00004 0.00021 0.00025 1.11918 D35 -0.92544 0.00000 -0.00004 0.00022 0.00017 -0.92526 D36 -0.95384 -0.00000 0.00004 0.00019 0.00023 -0.95361 D37 -3.07337 0.00000 0.00003 0.00021 0.00024 -3.07313 D38 1.16544 0.00000 -0.00005 0.00022 0.00017 1.16561 D39 -0.04149 0.00000 -0.00009 -0.00001 -0.00010 -0.04158 D40 -3.12752 0.00000 -0.00010 -0.00000 -0.00010 -3.12762 D41 2.00557 0.00000 -0.00010 -0.00002 -0.00011 2.00546 D42 -1.08046 0.00000 -0.00011 -0.00001 -0.00012 -1.08058 D43 -2.17948 -0.00001 -0.00010 -0.00005 -0.00014 -2.17962 D44 1.01767 -0.00001 -0.00010 -0.00004 -0.00015 1.01753 D45 0.10059 0.00000 0.00007 0.00017 0.00023 0.10082 D46 -3.03410 0.00000 0.00002 0.00012 0.00014 -3.03396 D47 -1.94657 0.00000 0.00014 0.00015 0.00030 -1.94627 D48 1.20193 0.00000 0.00010 0.00010 0.00020 1.20213 D49 2.23890 0.00000 0.00011 0.00018 0.00029 2.23919 D50 -0.89579 0.00000 0.00006 0.00013 0.00019 -0.89560 D51 -3.10986 -0.00000 -0.00005 0.00000 -0.00005 -3.10990 D52 -0.02686 -0.00000 0.00001 0.00001 0.00001 -0.02684 D53 -0.02163 -0.00000 -0.00004 0.00000 -0.00004 -0.02167 D54 3.06137 0.00000 0.00001 0.00001 0.00002 3.06139 D55 0.05228 0.00000 0.00004 0.00002 0.00007 0.05235 D56 -3.12627 0.00000 0.00008 -0.00002 0.00007 -3.12620 D57 -3.03477 0.00000 0.00003 0.00003 0.00006 -3.03471 D58 0.06986 0.00000 0.00007 -0.00001 0.00006 0.06992 D59 3.13782 -0.00000 -0.00002 -0.00002 -0.00004 3.13778 D60 -0.05349 -0.00000 -0.00000 0.00001 0.00001 -0.05348 D61 0.05249 -0.00000 -0.00007 -0.00002 -0.00010 0.05239 D62 -3.13883 -0.00000 -0.00006 0.00001 -0.00005 -3.13887 D63 -3.10815 0.00000 0.00004 0.00002 0.00006 -3.10809 D64 0.08437 0.00000 0.00002 0.00002 0.00004 0.08442 D65 0.08390 -0.00000 0.00002 -0.00002 0.00001 0.08390 D66 -3.00676 0.00000 0.00001 -0.00002 -0.00001 -3.00677 D67 -0.03631 0.00000 0.00000 0.00001 0.00001 -0.03630 D68 3.05183 0.00000 0.00002 0.00000 0.00003 3.05185 D69 3.06348 -0.00000 -0.00001 -0.00003 -0.00004 3.06344 D70 -0.04031 -0.00000 -0.00006 0.00001 -0.00004 -0.04036 D71 0.08283 0.00000 -0.00023 0.00007 -0.00017 0.08266 D72 -3.11811 -0.00000 -0.00013 -0.00005 -0.00019 -3.11829 D73 -3.06557 0.00000 -0.00019 0.00011 -0.00007 -3.06564 D74 0.01668 -0.00000 -0.00009 -0.00001 -0.00009 0.01659 D75 0.00297 0.00000 -0.00013 0.00023 0.00010 0.00307 D76 3.13488 0.00000 -0.00009 0.00015 0.00006 3.13493 D77 -3.13232 0.00000 0.00007 0.00003 0.00010 -3.13223 D78 -0.00042 -0.00000 0.00010 -0.00005 0.00005 -0.00037 D79 -3.09312 -0.00000 0.00049 0.00008 0.00057 -3.09255 D80 0.04931 -0.00000 0.00047 0.00008 0.00055 0.04986 D81 0.05871 0.00000 0.00045 0.00016 0.00061 0.05933 D82 -3.08205 0.00000 0.00043 0.00016 0.00059 -3.08145 D83 -3.13858 0.00000 -0.00001 0.00000 -0.00001 -3.13859 D84 0.00725 -0.00000 0.00003 0.00001 0.00003 0.00728 D85 0.00218 -0.00000 0.00001 -0.00000 0.00001 0.00219 D86 -3.13518 -0.00000 0.00005 0.00001 0.00005 -3.13512 D87 3.13883 -0.00000 0.00001 -0.00000 0.00001 3.13884 D88 -0.00152 -0.00000 0.00001 -0.00000 0.00001 -0.00151 D89 -0.00195 0.00000 -0.00001 -0.00000 -0.00001 -0.00196 D90 3.14089 0.00000 -0.00001 0.00000 -0.00001 3.14088 D91 -0.00071 0.00000 -0.00001 0.00000 -0.00000 -0.00071 D92 -3.14105 0.00000 0.00001 0.00000 0.00001 -3.14104 D93 3.13675 0.00000 -0.00004 -0.00000 -0.00005 3.13670 D94 -0.00359 0.00000 -0.00003 -0.00000 -0.00003 -0.00363 D95 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D96 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D97 3.13933 0.00000 -0.00002 -0.00000 -0.00002 3.13931 D98 -0.00200 -0.00000 -0.00001 0.00000 -0.00001 -0.00201 D99 0.00125 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14061 0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D102 0.00030 0.00000 -0.00000 -0.00000 -0.00001 0.00030 D103 0.00025 -0.00000 0.00000 0.00000 0.00001 0.00026 D104 3.14059 -0.00000 -0.00000 0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 0.00001 0.00000 0.00001 -3.14065 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002585 0.000006 NO RMS Displacement 0.000482 0.000004 NO Predicted change in Energy=-6.344642D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200556 5.357547 7.722637 2 9 0 -0.349986 7.418345 1.469003 3 9 0 2.951946 10.149141 4.814210 4 8 0 2.729052 5.925625 5.047861 5 1 0 1.784519 5.732257 4.979514 6 7 0 5.158415 6.088106 1.632625 7 7 0 4.906256 8.149953 2.526138 8 7 0 4.745599 7.199080 3.471614 9 7 0 1.882345 7.728158 8.746205 10 7 0 -0.104807 9.146029 15.942859 11 6 0 5.152255 7.433485 1.445219 12 6 0 4.894239 5.979924 2.921547 13 6 0 4.413510 7.548863 4.828868 14 6 0 2.913473 7.317075 5.134923 15 6 0 2.013944 8.094453 4.122744 16 6 0 1.193393 7.391091 3.235702 17 6 0 0.433861 8.105843 2.322174 18 6 0 0.417968 9.501321 2.305637 19 6 0 1.257177 10.200020 3.159240 20 6 0 2.044853 9.486238 4.023232 21 6 0 2.561783 7.842402 6.470767 22 6 0 2.205616 7.122030 7.593232 23 6 0 1.769782 5.505042 9.340289 24 6 0 1.643150 6.851905 9.725467 25 6 0 1.270896 7.321261 11.068431 26 6 0 1.071038 6.427782 12.128708 27 6 0 0.717150 6.892916 13.385047 28 6 0 0.558869 8.268555 13.596276 29 6 0 0.758439 9.171390 12.542881 30 6 0 1.111578 8.695915 11.291458 31 6 0 0.192912 8.752434 14.890804 32 1 0 5.340649 7.900184 0.487632 33 1 0 4.803119 5.067381 3.492545 34 1 0 1.167533 6.308343 3.198480 35 1 0 -0.297163 9.996236 1.647897 36 1 0 2.575762 8.920479 6.595692 37 1 0 1.619860 4.621975 9.947059 38 1 0 1.193090 5.359611 11.987064 39 1 0 0.564142 6.197112 14.202462 40 1 0 0.635515 10.235804 12.710264 41 1 0 1.267340 9.385816 10.469819 42 1 0 4.667505 8.597008 4.971085 43 1 0 4.997868 6.931863 5.515685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061167 0.000000 3 F 5.655344 5.436029 0.000000 4 O 2.785040 4.951456 4.235843 0.000000 5 H 2.799682 4.441024 4.571551 0.966543 0.000000 6 N 6.809618 5.669109 5.610971 4.194287 4.765655 7 N 6.490142 5.411179 3.612665 4.005863 4.648607 8 N 5.285800 5.479371 3.704404 2.858794 3.632262 9 N 2.601682 7.618199 4.739810 4.200452 4.263937 10 N 9.340201 14.578666 11.584335 11.709088 11.636938 11 C 7.240719 5.502313 4.854508 4.596148 5.169822 12 C 5.540194 5.628573 4.973635 3.035160 3.737235 13 C 4.251227 5.830662 2.982923 2.349524 3.199117 14 C 3.323291 4.909113 2.850428 1.406316 1.952009 15 C 4.526003 3.617683 2.362142 2.463947 2.523224 16 C 5.028147 2.346057 3.631947 2.791015 2.478314 17 C 6.311841 1.347208 4.089751 4.177394 3.810465 18 C 7.049281 2.372446 3.624038 5.064238 4.819017 19 C 6.720424 3.630094 2.369337 4.899363 4.853081 20 C 5.545803 4.066389 1.374011 3.767753 3.882605 21 C 2.805738 5.803091 2.866610 2.393048 2.698275 22 C 1.769229 6.642671 4.176527 2.860819 2.990036 23 C 1.680512 8.373248 6.591704 4.418374 4.366715 24 C 2.560300 8.512499 6.058479 4.890519 4.878286 25 C 3.989334 9.735795 7.066691 6.349905 6.313767 26 C 4.672760 10.799530 8.419514 7.289690 7.218296 27 C 6.051508 11.975265 9.436979 8.630880 8.552158 28 C 6.757866 12.190965 9.294521 9.125482 9.065518 29 C 6.313466 11.266435 8.093197 8.402002 8.371678 30 C 5.006701 10.012441 6.888655 7.019490 7.005480 31 C 8.181596 13.498862 10.540437 10.550184 10.482765 32 H 8.286765 5.794703 5.429824 5.613823 6.125599 33 H 4.975058 6.014670 5.567578 2.730814 3.430027 34 H 4.736997 2.554615 4.532818 2.450515 1.970946 35 H 8.041051 2.584631 4.539342 6.106358 5.797809 36 H 3.755699 6.090924 2.196544 3.374676 3.660992 37 H 2.413779 9.142068 7.659645 5.189601 5.092774 38 H 4.381819 10.828162 8.802444 7.129663 7.042331 39 H 6.735789 12.824509 10.462286 9.411019 9.314944 40 H 7.150047 11.630789 8.229280 9.037310 9.020347 41 H 4.964358 9.354216 5.950334 6.595995 6.615090 42 H 4.914365 6.231295 2.318807 3.301482 4.064293 43 H 3.895390 6.723976 3.876692 2.525649 3.471621 6 7 8 9 10 6 N 0.000000 7 N 2.261231 0.000000 8 N 2.187821 1.350516 0.000000 9 N 8.001590 6.929010 6.024903 0.000000 10 N 15.551051 14.356577 13.522167 7.599405 0.000000 11 C 1.358382 1.319935 2.080045 8.005220 15.516155 12 C 1.320156 2.205792 1.345737 6.786345 14.302771 13 C 3.592306 2.430364 1.440406 4.667384 12.103178 14 C 4.337767 3.386832 2.477338 3.778038 11.369545 15 C 4.484843 3.304194 2.947473 4.639815 12.054461 16 C 4.470909 3.855477 3.565206 5.563625 12.893292 17 C 5.183450 4.477260 4.553517 6.596130 13.670962 18 C 5.880036 4.692498 5.038671 6.838818 13.651862 19 C 5.870098 4.233128 4.612191 6.141264 12.899101 20 C 5.191972 3.494935 3.581815 5.042195 12.116695 21 C 5.764345 4.599047 3.765346 2.377458 9.926262 22 C 6.731780 5.833140 4.842023 1.342104 8.896679 23 C 8.439839 7.953972 6.794601 2.303877 7.769478 24 C 8.856329 8.010188 6.989735 1.335660 6.853781 25 C 10.279490 9.320587 8.354647 2.435604 5.383529 26 C 11.268975 10.482563 9.436238 3.713559 4.828998 27 C 12.589360 11.706607 10.705059 4.855323 3.506356 28 C 13.001505 11.893771 11.008237 5.056363 2.591694 29 C 12.161419 10.889575 10.103234 4.214360 3.507946 30 C 10.792155 9.567051 8.751947 2.830008 4.828843 31 C 14.406046 13.246265 12.391036 6.454410 1.162056 32 H 2.151243 2.099188 3.122464 8.955082 16.433781 33 H 2.151144 3.232156 2.132578 6.573553 13.990476 34 H 4.292732 4.221566 3.697373 5.770969 13.118326 35 H 6.710965 5.590674 6.048096 7.764047 14.321515 36 H 6.270923 4.752492 4.175077 2.554832 9.726554 37 H 9.154274 8.849695 7.638266 3.340557 7.706565 38 H 11.111657 10.539579 9.408340 4.072868 5.627593 39 H 13.383573 12.609682 11.560261 5.818290 3.488923 40 H 12.663890 11.238613 10.557800 4.853518 3.490753 41 H 10.203497 8.824461 8.115107 2.469191 5.647518 42 H 4.204866 2.496923 2.051515 4.771116 11.977320 43 H 3.976916 3.229478 2.076842 4.558161 11.818027 11 12 13 14 15 11 C 0.000000 12 C 2.087810 0.000000 13 C 3.465275 2.516057 0.000000 14 C 4.317361 3.257367 1.548388 0.000000 15 C 4.177919 3.769642 2.560116 1.561402 0.000000 16 C 4.345137 3.973204 3.596141 2.563435 1.398166 17 C 4.846066 4.977324 4.736174 3.831735 2.395589 18 C 5.237341 5.728576 5.113036 4.359282 2.797909 19 C 5.075748 5.576193 4.447328 3.867559 2.436073 20 C 4.529447 4.650478 3.164333 2.587591 1.395680 21 C 5.668676 4.637471 2.492166 1.477881 2.424225 22 C 6.824789 5.509786 3.563523 2.565616 3.609242 23 C 8.802962 7.154579 5.614216 4.719808 5.829874 24 C 9.011911 7.590999 5.668979 4.785728 5.750819 25 C 10.377078 9.016625 6.989991 6.156671 7.027981 26 C 11.480623 9.979442 8.106579 7.286867 8.231788 27 C 12.748406 11.303383 9.343530 8.547999 9.429508 28 C 13.017093 11.746622 9.604357 8.834250 9.586207 29 C 12.061676 10.948076 8.688966 7.934765 8.581072 30 C 10.717705 9.578128 7.347350 6.561321 7.250274 31 C 14.391610 13.154938 10.977458 10.229316 10.940759 32 H 1.081792 3.132191 4.453015 5.275274 4.931404 33 H 3.148315 1.080314 2.845226 3.365901 4.164110 34 H 4.496429 3.751385 3.838414 2.795650 2.181940 35 H 6.025357 6.686075 6.188590 5.444763 3.883667 36 H 5.947843 5.246098 2.894877 2.195177 2.667102 37 H 9.626198 7.869143 6.524342 5.665126 6.792352 38 H 11.450172 9.811570 8.148847 7.330977 8.366642 39 H 13.613473 12.085362 10.222971 9.433660 10.358694 40 H 12.456130 11.492094 9.143812 8.431718 8.957174 41 H 10.017362 9.040514 6.715140 5.954036 6.519999 42 H 3.744395 3.331838 1.087817 2.177544 2.830835 43 H 4.104163 2.765228 1.092649 2.153618 3.492234 16 17 18 19 20 16 C 0.000000 17 C 1.386467 0.000000 18 C 2.432976 1.395666 0.000000 19 C 2.810693 2.400855 1.386033 0.000000 20 C 2.394750 2.719261 2.365822 1.369818 0.000000 21 C 3.541444 4.669934 4.969533 4.269259 2.993300 22 C 4.481636 5.647217 6.067567 5.480314 4.284883 23 C 6.415247 7.602814 8.202680 7.778878 6.648058 24 C 6.527638 7.605491 7.973353 7.380663 6.294169 25 C 7.833424 8.821180 9.070100 8.416813 7.410868 26 C 8.945865 9.969453 10.313383 9.732204 8.717868 27 C 10.172718 11.132772 11.386246 10.760841 9.804677 28 C 10.417009 11.275969 11.358613 10.637195 9.763917 29 C 9.485897 10.281225 10.248216 9.453018 8.621973 30 C 8.161156 9.014185 9.048466 8.271426 7.370395 31 C 11.776911 12.587557 12.609437 11.868351 11.048632 32 H 5.001079 5.242557 5.486490 5.394579 5.087072 33 H 4.300666 5.449077 6.348081 6.247302 5.236025 34 H 1.083696 2.130069 3.399136 3.892907 3.398370 35 H 3.395535 2.136032 1.090402 2.177535 3.374515 36 H 3.942019 4.849158 4.837151 3.896806 2.686913 37 H 7.272702 8.466570 9.145703 8.793214 7.676809 38 H 8.984056 10.076127 10.558627 10.067977 9.009838 39 H 11.049497 12.033349 12.348020 11.766747 10.799425 40 H 9.908126 10.606122 10.432788 9.571301 8.832475 41 H 7.504455 8.289580 8.209058 7.355786 6.494081 42 H 4.066355 5.018138 5.097152 4.181240 2.927022 43 H 4.459064 5.692707 6.154836 5.497859 4.180017 21 22 23 24 25 21 C 0.000000 22 C 1.380478 0.000000 23 C 3.784795 2.420084 0.000000 24 C 3.523924 2.221657 1.406569 0.000000 25 C 4.803800 3.604220 2.556172 1.470517 0.000000 26 C 6.019616 4.726499 3.019102 2.506544 1.400870 27 C 7.218827 5.984409 4.403896 3.775140 2.420087 28 C 7.413916 6.329521 5.216967 4.262127 2.791836 29 C 6.472158 5.549164 4.972073 3.755069 2.420659 30 C 5.105941 4.165442 3.797626 2.476948 1.401712 31 C 8.794130 7.743626 6.621200 5.691740 4.221473 32 H 6.597222 7.805351 9.841612 10.005398 11.351271 33 H 4.646949 5.271075 6.602181 7.212437 8.657403 34 H 3.873646 4.588414 6.223328 6.566828 7.935541 35 H 6.006051 7.062009 9.144177 8.882498 9.917700 36 H 1.085381 2.089621 4.455067 3.865780 4.926009 37 H 4.831457 3.483373 1.081876 2.241034 2.943704 38 H 6.202186 4.841187 2.712774 2.746692 2.167490 39 H 8.153322 6.872542 5.057001 4.651505 3.403728 40 H 6.954869 6.192320 5.918057 4.623323 3.404980 41 H 4.477736 3.778868 4.072921 2.667583 2.149590 42 H 2.693054 3.887430 6.086624 5.898835 7.095217 43 H 2.770518 3.485547 5.204225 5.383566 6.698876 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.409257 1.400733 0.000000 29 C 2.792246 2.429484 1.401635 0.000000 30 C 2.418070 2.790967 2.408384 1.384501 0.000000 31 C 3.715411 2.449476 1.429638 2.451140 3.715163 32 H 12.486481 13.738073 13.958427 12.959230 11.629311 33 H 9.505916 10.857685 11.416942 10.728975 9.360383 34 H 8.931548 10.213262 10.598446 9.781729 8.438004 35 H 11.155862 12.182780 12.102952 10.977037 9.832276 36 H 6.252360 7.325353 7.314441 6.223719 4.923868 37 H 2.884742 4.218035 5.266881 5.308249 4.320040 38 H 1.084412 2.128826 3.384340 3.876534 3.409023 39 H 2.147232 1.084307 2.158325 3.411494 3.875261 40 H 3.876715 3.411289 2.158926 1.084484 2.147302 41 H 3.397118 3.875025 3.394840 2.145355 1.084120 42 H 8.298897 9.450079 9.559430 8.540656 7.252689 43 H 7.707540 8.958399 9.315976 8.507039 7.181551 31 32 33 34 35 31 C 0.000000 32 H 15.319167 0.000000 33 H 12.835650 4.164519 0.000000 34 H 11.984736 5.224706 3.852785 0.000000 35 H 13.310215 6.125730 7.328658 4.260305 0.000000 36 H 8.632212 6.781888 5.425588 4.510811 5.821652 37 H 6.598294 10.680435 7.210567 6.970779 10.071433 38 H 4.576386 12.485740 9.234423 8.839681 11.428803 39 H 2.672320 14.622313 11.573571 11.021074 13.145049 40 H 2.674143 13.303614 11.359924 10.304466 11.104200 41 H 4.593548 10.883152 8.934929 7.896402 8.980345 42 H 10.883334 4.586942 3.829196 4.542017 6.135906 43 H 10.690880 5.131907 2.758137 4.519921 7.237923 36 37 38 39 40 36 H 0.000000 37 H 5.533764 0.000000 38 H 6.607455 2.210850 0.000000 39 H 8.326241 4.658761 2.450504 0.000000 40 H 6.548483 6.333981 4.960965 4.306133 0.000000 41 H 4.115503 4.805385 4.303240 4.959329 2.478161 42 H 2.668214 7.060407 8.472087 10.383420 8.879048 43 H 3.314756 6.031882 7.669880 9.780485 9.039254 41 42 43 41 H 0.000000 42 H 6.513018 0.000000 43 H 6.669494 1.782817 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167604 0.0585085 0.0553857 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6620109344 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= -0.000437 0.000241 -0.000138 Rot= 1.000000 -0.000004 0.000002 0.000017 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2865. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 767 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2503 2426. Error on total polarization charges = 0.01019 SCF Done: E(RPBE1PBE) = -1753.10334360 A.U. after 7 cycles NFock= 7 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 -0.000001164 0.000002908 -0.000000960 2 9 -0.000002845 -0.000000738 -0.000001342 3 9 -0.000005111 -0.000003892 -0.000003748 4 8 0.000007471 0.000003907 -0.000006434 5 1 -0.000007655 -0.000000410 0.000000656 6 7 -0.000006579 0.000000183 -0.000005335 7 7 0.000002330 0.000001386 0.000002224 8 7 -0.000002544 -0.000000136 -0.000006534 9 7 -0.000000654 0.000002002 0.000005056 10 7 0.000003354 -0.000000533 -0.000003200 11 6 -0.000002177 -0.000005108 0.000002933 12 6 0.000005966 0.000001702 0.000005365 13 6 -0.000001843 0.000003569 -0.000001037 14 6 -0.000012565 -0.000005461 0.000004301 15 6 0.000003239 0.000001451 -0.000000779 16 6 -0.000001048 -0.000003963 0.000000474 17 6 0.000001414 0.000007801 0.000004856 18 6 -0.000002696 -0.000006546 -0.000002345 19 6 -0.000005669 -0.000001653 -0.000003134 20 6 0.000009127 0.000002365 0.000008301 21 6 0.000003239 0.000002032 -0.000002119 22 6 0.000004045 -0.000005757 -0.000001289 23 6 0.000002644 -0.000003983 0.000001218 24 6 -0.000001211 0.000004706 0.000000749 25 6 0.000002213 0.000001518 -0.000002320 26 6 0.000000840 0.000002426 0.000001521 27 6 0.000002227 0.000002627 -0.000002327 28 6 0.000002538 -0.000000807 -0.000002876 29 6 0.000001521 -0.000002152 0.000001994 30 6 0.000001708 -0.000000896 -0.000000801 31 6 0.000000910 0.000003807 0.000007605 32 1 -0.000001796 -0.000000876 -0.000001366 33 1 -0.000001000 -0.000002514 -0.000000924 34 1 -0.000001516 -0.000001163 -0.000000606 35 1 -0.000001420 0.000001468 0.000000515 36 1 -0.000001473 0.000000392 0.000001590 37 1 0.000000377 -0.000000203 0.000000830 38 1 0.000001233 -0.000000986 -0.000000144 39 1 0.000001862 0.000000163 0.000001549 40 1 0.000001520 0.000001347 0.000000632 41 1 0.000001132 0.000000671 -0.000000134 42 1 0.000000199 0.000001476 -0.000000930 43 1 -0.000000140 -0.000002127 -0.000001687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012565 RMS 0.000003356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006886 RMS 0.000001735 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -5.66D-09 DEPred=-6.34D-09 R= 8.92D-01 Trust test= 8.92D-01 RLast= 1.61D-03 DXMaxT set to 1.43D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00062 0.00334 0.00475 0.00681 0.01091 Eigenvalues --- 0.01203 0.01489 0.01551 0.01721 0.01796 Eigenvalues --- 0.01819 0.01884 0.02000 0.02048 0.02075 Eigenvalues --- 0.02077 0.02135 0.02140 0.02143 0.02179 Eigenvalues --- 0.02181 0.02189 0.02209 0.02215 0.02268 Eigenvalues --- 0.02305 0.02321 0.02394 0.02456 0.02499 Eigenvalues --- 0.02533 0.03097 0.03795 0.04813 0.04984 Eigenvalues --- 0.05540 0.06325 0.06614 0.07307 0.07528 Eigenvalues --- 0.07995 0.08498 0.09376 0.11715 0.12906 Eigenvalues --- 0.15406 0.15771 0.15879 0.15980 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16054 0.16095 Eigenvalues --- 0.16351 0.17535 0.19832 0.21926 0.22052 Eigenvalues --- 0.22372 0.23007 0.23582 0.23709 0.23775 Eigenvalues --- 0.23871 0.23977 0.24304 0.24806 0.25007 Eigenvalues --- 0.25032 0.25125 0.25294 0.25864 0.26588 Eigenvalues --- 0.27660 0.28371 0.31908 0.33001 0.34375 Eigenvalues --- 0.34580 0.34844 0.34972 0.35230 0.35323 Eigenvalues --- 0.35370 0.35428 0.35447 0.35529 0.35768 Eigenvalues --- 0.35829 0.35925 0.36368 0.37168 0.39869 Eigenvalues --- 0.40208 0.41148 0.41414 0.41796 0.42475 Eigenvalues --- 0.43209 0.44645 0.45338 0.45696 0.46468 Eigenvalues --- 0.46694 0.46765 0.47058 0.47376 0.48688 Eigenvalues --- 0.49187 0.50457 0.51687 0.52344 0.53029 Eigenvalues --- 0.54004 0.54400 0.55391 0.56002 0.57582 Eigenvalues --- 0.60090 0.65873 1.27266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.39190349D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.92705 0.42198 -0.34903 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022327 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34336 -0.00000 0.00001 -0.00002 -0.00001 3.34335 R2 3.17571 0.00000 -0.00002 0.00001 -0.00000 3.17570 R3 2.54585 0.00000 -0.00000 0.00001 0.00001 2.54586 R4 2.59650 -0.00001 0.00001 -0.00002 -0.00001 2.59650 R5 1.82650 0.00001 -0.00001 0.00001 0.00001 1.82651 R6 2.65755 -0.00000 0.00003 -0.00003 -0.00000 2.65755 R7 2.56697 -0.00000 0.00001 -0.00001 -0.00000 2.56697 R8 2.49473 0.00000 0.00000 0.00000 0.00001 2.49474 R9 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R10 2.49432 0.00000 -0.00000 0.00000 0.00000 2.49432 R11 2.54308 -0.00000 -0.00000 -0.00000 -0.00000 2.54307 R12 2.72197 -0.00000 0.00000 0.00000 0.00000 2.72198 R13 2.53621 0.00000 -0.00001 0.00001 0.00001 2.53621 R14 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R15 2.19597 -0.00000 0.00000 -0.00000 -0.00000 2.19597 R16 2.04429 0.00000 -0.00000 0.00000 0.00000 2.04429 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92603 0.00000 -0.00000 0.00002 0.00001 2.92604 R19 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R20 2.06481 0.00000 -0.00000 0.00000 0.00000 2.06481 R21 2.95062 -0.00000 -0.00003 0.00002 -0.00001 2.95061 R22 2.79279 0.00000 0.00000 -0.00001 -0.00000 2.79279 R23 2.64215 0.00000 -0.00001 0.00001 0.00000 2.64215 R24 2.63745 -0.00000 0.00001 -0.00001 -0.00000 2.63745 R25 2.62004 0.00000 0.00000 0.00000 0.00000 2.62005 R26 2.04789 0.00000 -0.00000 0.00000 0.00000 2.04789 R27 2.63743 -0.00001 0.00000 -0.00001 -0.00001 2.63742 R28 2.61922 -0.00000 0.00001 -0.00001 0.00000 2.61923 R29 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R30 2.58858 0.00000 -0.00001 0.00001 0.00001 2.58859 R31 2.60873 0.00000 -0.00001 0.00001 0.00000 2.60873 R32 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R33 2.65803 0.00000 0.00000 0.00000 0.00001 2.65804 R34 2.04445 0.00000 0.00000 0.00000 0.00000 2.04445 R35 2.77887 -0.00000 -0.00000 -0.00001 -0.00001 2.77887 R36 2.64726 -0.00000 -0.00000 -0.00000 -0.00000 2.64726 R37 2.64885 -0.00000 -0.00000 -0.00000 -0.00000 2.64885 R38 2.61846 -0.00000 0.00000 -0.00000 0.00000 2.61846 R39 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04925 R40 2.64700 -0.00000 -0.00000 -0.00000 -0.00000 2.64700 R41 2.04904 0.00000 -0.00000 0.00000 0.00000 2.04904 R42 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64870 R43 2.70162 0.00000 -0.00000 0.00001 0.00001 2.70163 R44 2.61633 0.00000 -0.00000 0.00000 0.00000 2.61633 R45 2.04938 0.00000 -0.00000 0.00000 0.00000 2.04938 R46 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 A1 1.55440 0.00000 -0.00001 0.00001 0.00000 1.55440 A2 1.90760 -0.00000 -0.00000 -0.00001 -0.00001 1.90759 A3 1.78744 -0.00000 -0.00000 0.00000 -0.00000 1.78744 A4 1.78575 -0.00000 0.00000 -0.00001 -0.00000 1.78575 A5 1.91618 0.00000 -0.00000 0.00001 0.00000 1.91618 A6 2.11311 0.00000 0.00000 0.00001 0.00001 2.11312 A7 2.25314 -0.00000 0.00000 -0.00001 -0.00001 2.25313 A8 1.95702 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A9 2.01028 0.00000 -0.00000 0.00000 0.00000 2.01028 A10 2.15150 -0.00000 -0.00000 -0.00000 -0.00000 2.15150 A11 2.12137 -0.00000 0.00001 -0.00000 0.00000 2.12138 A12 1.92510 -0.00000 0.00000 -0.00000 -0.00000 1.92510 A13 2.21698 -0.00000 0.00001 -0.00001 -0.00000 2.21698 A14 2.14110 0.00000 -0.00001 0.00002 0.00000 2.14111 A15 1.95331 0.00000 -0.00000 0.00000 0.00000 1.95331 A16 1.87899 0.00000 -0.00000 0.00001 0.00001 1.87900 A17 1.90908 -0.00000 0.00000 -0.00002 -0.00002 1.90906 A18 1.92260 0.00000 0.00001 -0.00001 0.00001 1.92261 A19 1.88529 -0.00000 -0.00000 0.00000 -0.00000 1.88529 A20 1.91457 0.00000 -0.00001 0.00001 0.00000 1.91457 A21 1.83684 0.00000 -0.00002 0.00002 -0.00000 1.83684 A22 1.95727 -0.00000 0.00000 -0.00002 -0.00001 1.95726 A23 1.95676 0.00000 -0.00002 0.00004 0.00002 1.95678 A24 1.93419 0.00000 0.00002 -0.00003 -0.00001 1.93418 A25 1.93477 -0.00000 -0.00000 -0.00003 -0.00003 1.93474 A26 1.84614 0.00000 0.00003 0.00002 0.00004 1.84618 A27 2.09314 -0.00000 0.00002 -0.00002 -0.00001 2.09314 A28 2.12933 0.00000 -0.00000 0.00001 0.00001 2.12934 A29 2.05943 0.00000 -0.00001 0.00001 0.00000 2.05943 A30 2.07166 -0.00000 0.00001 -0.00001 -0.00000 2.07166 A31 2.13935 0.00000 -0.00002 0.00002 -0.00000 2.13935 A32 2.07073 -0.00000 0.00001 -0.00001 0.00000 2.07073 A33 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06340 A34 2.08992 -0.00000 0.00001 -0.00001 -0.00000 2.08991 A35 2.12880 0.00000 -0.00001 0.00001 0.00000 2.12881 A36 2.08270 -0.00000 0.00001 -0.00001 -0.00000 2.08270 A37 2.05832 0.00000 -0.00002 0.00002 0.00001 2.05832 A38 2.14098 -0.00000 0.00001 -0.00001 -0.00000 2.14098 A39 2.06455 0.00000 -0.00002 0.00002 0.00001 2.06455 A40 2.04282 0.00000 -0.00002 0.00002 0.00000 2.04282 A41 2.08440 0.00000 -0.00000 0.00001 0.00001 2.08440 A42 2.15539 -0.00000 0.00002 -0.00002 -0.00001 2.15538 A43 2.22794 0.00000 -0.00000 0.00001 0.00001 2.22795 A44 2.04209 0.00000 -0.00000 0.00001 0.00001 2.04210 A45 2.01313 -0.00000 0.00001 -0.00002 -0.00001 2.01312 A46 1.96805 0.00000 -0.00000 0.00000 0.00000 1.96805 A47 2.19031 0.00000 -0.00001 0.00002 0.00001 2.19032 A48 2.12350 -0.00000 0.00001 -0.00002 -0.00001 2.12349 A49 1.95058 -0.00000 0.00001 -0.00001 -0.00000 1.95058 A50 2.09874 0.00000 -0.00000 0.00001 0.00001 2.09874 A51 2.23385 0.00000 -0.00001 0.00000 -0.00000 2.23385 A52 1.99468 0.00000 -0.00001 0.00001 -0.00000 1.99468 A53 2.10077 -0.00000 0.00000 -0.00001 -0.00000 2.10077 A54 2.18770 0.00000 0.00000 -0.00000 0.00000 2.18770 A55 2.12206 -0.00000 -0.00000 -0.00000 -0.00000 2.12205 A56 2.07956 0.00000 -0.00000 0.00000 0.00000 2.07956 A57 2.08157 -0.00000 0.00000 -0.00000 0.00000 2.08157 A58 2.10434 0.00000 -0.00000 0.00000 -0.00000 2.10434 A59 2.10986 -0.00000 0.00000 -0.00001 -0.00000 2.10986 A60 2.06898 0.00000 -0.00000 0.00000 0.00000 2.06899 A61 2.08893 0.00000 -0.00000 0.00000 0.00000 2.08893 A62 2.09919 -0.00000 -0.00000 0.00000 0.00000 2.09919 A63 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A64 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A65 2.09194 0.00000 -0.00000 0.00001 0.00000 2.09194 A66 2.09319 -0.00000 -0.00000 -0.00000 -0.00000 2.09319 A67 2.08796 0.00000 -0.00000 0.00000 0.00000 2.08796 A68 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10552 -0.00000 0.00000 -0.00000 -0.00000 2.10552 A71 2.07964 0.00000 0.00000 0.00000 0.00000 2.07964 A72 2.09802 0.00000 -0.00000 0.00000 -0.00000 2.09802 A73 3.14187 0.00000 -0.00000 0.00000 0.00000 3.14187 A74 3.14130 -0.00000 0.00002 -0.00002 -0.00000 3.14130 D1 -0.00621 -0.00000 -0.00009 0.00008 -0.00002 -0.00622 D2 3.08060 0.00000 -0.00006 0.00007 0.00000 3.08060 D3 0.00174 0.00000 0.00009 -0.00007 0.00002 0.00175 D4 3.13759 -0.00000 0.00001 -0.00003 -0.00002 3.13757 D5 -2.86419 -0.00000 -0.00005 0.00001 -0.00004 -2.86423 D6 -0.75978 -0.00000 -0.00004 -0.00003 -0.00007 -0.75985 D7 1.31418 0.00000 -0.00002 0.00001 -0.00002 1.31416 D8 0.00213 -0.00000 -0.00009 0.00007 -0.00002 0.00211 D9 3.13610 -0.00000 -0.00000 -0.00001 -0.00002 3.13608 D10 -0.00505 0.00000 0.00007 -0.00003 0.00004 -0.00501 D11 3.13811 -0.00000 0.00002 -0.00003 -0.00001 3.13810 D12 -0.00470 0.00000 -0.00002 0.00006 0.00003 -0.00467 D13 -3.10809 0.00000 -0.00003 0.00006 0.00003 -3.10806 D14 0.00157 -0.00000 0.00007 -0.00008 -0.00001 0.00157 D15 -3.13254 -0.00000 -0.00001 0.00000 -0.00001 -3.13255 D16 0.00647 -0.00000 -0.00003 -0.00002 -0.00005 0.00642 D17 -3.13661 -0.00000 0.00001 -0.00002 -0.00000 -3.13661 D18 3.10590 -0.00000 -0.00003 -0.00003 -0.00005 3.10585 D19 -0.03717 0.00000 0.00001 -0.00002 -0.00001 -0.03718 D20 1.78174 0.00000 -0.00004 0.00002 -0.00002 1.78172 D21 -0.33343 -0.00000 -0.00005 0.00002 -0.00004 -0.33346 D22 -2.41281 -0.00000 -0.00005 0.00001 -0.00003 -2.41284 D23 -1.31353 0.00000 -0.00004 0.00002 -0.00002 -1.31355 D24 2.85448 -0.00000 -0.00006 0.00002 -0.00003 2.85445 D25 0.77510 -0.00000 -0.00005 0.00002 -0.00003 0.77507 D26 0.00910 0.00000 0.00007 -0.00006 0.00001 0.00911 D27 -3.08009 -0.00000 0.00004 -0.00005 -0.00001 -3.08009 D28 -0.00788 0.00000 -0.00000 0.00000 0.00000 -0.00788 D29 -3.14027 0.00000 -0.00003 0.00003 -0.00000 -3.14028 D30 1.14893 -0.00000 -0.00000 -0.00017 -0.00018 1.14876 D31 -0.97059 -0.00000 -0.00001 -0.00014 -0.00015 -0.97074 D32 -3.01503 -0.00000 -0.00005 -0.00013 -0.00017 -3.01520 D33 -3.04449 -0.00000 0.00000 -0.00016 -0.00016 -3.04465 D34 1.11918 0.00000 0.00000 -0.00014 -0.00014 1.11904 D35 -0.92526 -0.00000 -0.00004 -0.00012 -0.00016 -0.92542 D36 -0.95361 -0.00000 -0.00000 -0.00015 -0.00016 -0.95377 D37 -3.07313 0.00000 -0.00001 -0.00013 -0.00013 -3.07326 D38 1.16561 0.00000 -0.00005 -0.00011 -0.00015 1.16546 D39 -0.04158 0.00000 -0.00002 -0.00001 -0.00003 -0.04161 D40 -3.12762 0.00000 -0.00002 -0.00002 -0.00004 -3.12766 D41 2.00546 0.00000 -0.00003 -0.00002 -0.00005 2.00541 D42 -1.08058 -0.00000 -0.00003 -0.00003 -0.00006 -1.08064 D43 -2.17962 -0.00000 -0.00000 -0.00006 -0.00007 -2.17969 D44 1.01753 -0.00000 -0.00001 -0.00007 -0.00008 1.01745 D45 0.10082 0.00000 0.00007 0.00002 0.00008 0.10090 D46 -3.03396 0.00000 0.00004 0.00001 0.00005 -3.03391 D47 -1.94627 0.00000 0.00011 -0.00001 0.00009 -1.94617 D48 1.20213 0.00000 0.00008 -0.00002 0.00006 1.20219 D49 2.23919 0.00000 0.00007 0.00003 0.00010 2.23929 D50 -0.89560 0.00000 0.00005 0.00002 0.00007 -0.89553 D51 -3.10990 -0.00000 -0.00002 -0.00000 -0.00002 -3.10992 D52 -0.02684 -0.00000 0.00002 -0.00003 -0.00001 -0.02685 D53 -0.02167 -0.00000 -0.00001 0.00000 -0.00001 -0.02168 D54 3.06139 -0.00000 0.00002 -0.00002 0.00000 3.06139 D55 0.05235 -0.00000 0.00001 0.00001 0.00002 0.05236 D56 -3.12620 0.00000 0.00003 -0.00000 0.00003 -3.12617 D57 -3.03471 -0.00000 0.00000 0.00000 0.00001 -3.03471 D58 0.06992 0.00000 0.00003 -0.00001 0.00002 0.06994 D59 3.13778 -0.00000 -0.00000 -0.00001 -0.00001 3.13777 D60 -0.05348 -0.00000 -0.00001 0.00001 -0.00000 -0.05348 D61 0.05239 -0.00000 -0.00004 0.00001 -0.00003 0.05236 D62 -3.13887 -0.00000 -0.00004 0.00003 -0.00001 -3.13888 D63 -3.10809 0.00000 0.00001 -0.00000 0.00001 -3.10808 D64 0.08442 0.00000 0.00001 0.00001 0.00001 0.08443 D65 0.08390 -0.00000 0.00002 -0.00002 -0.00000 0.08390 D66 -3.00677 0.00000 0.00001 -0.00001 -0.00000 -3.00677 D67 -0.03630 0.00000 -0.00000 0.00002 0.00001 -0.03629 D68 3.05185 0.00000 0.00000 0.00001 0.00001 3.05187 D69 3.06344 0.00000 0.00001 -0.00001 -0.00001 3.06343 D70 -0.04036 -0.00000 -0.00002 -0.00000 -0.00002 -0.04038 D71 0.08266 -0.00000 -0.00009 0.00003 -0.00007 0.08260 D72 -3.11829 0.00000 -0.00006 0.00001 -0.00005 -3.11834 D73 -3.06564 -0.00000 -0.00007 0.00003 -0.00003 -3.06568 D74 0.01659 0.00000 -0.00003 0.00002 -0.00001 0.01658 D75 0.00307 -0.00000 -0.00007 0.00006 -0.00001 0.00306 D76 3.13493 -0.00000 -0.00004 0.00003 -0.00001 3.13492 D77 -3.13223 0.00000 0.00001 0.00001 0.00003 -3.13220 D78 -0.00037 0.00000 0.00004 -0.00001 0.00003 -0.00034 D79 -3.09255 -0.00000 0.00011 0.00009 0.00019 -3.09236 D80 0.04986 -0.00000 0.00010 0.00009 0.00019 0.05004 D81 0.05933 -0.00000 0.00008 0.00011 0.00019 0.05952 D82 -3.08145 -0.00000 0.00007 0.00011 0.00018 -3.08127 D83 -3.13859 -0.00000 -0.00001 0.00000 -0.00000 -3.13859 D84 0.00728 -0.00000 0.00000 0.00001 0.00001 0.00729 D85 0.00219 -0.00000 0.00000 -0.00000 0.00000 0.00219 D86 -3.13512 -0.00000 0.00001 0.00000 0.00001 -3.13511 D87 3.13884 0.00000 0.00001 -0.00000 0.00000 3.13884 D88 -0.00151 -0.00000 0.00001 -0.00000 0.00000 -0.00150 D89 -0.00196 0.00000 -0.00000 0.00000 -0.00000 -0.00196 D90 3.14088 0.00000 -0.00000 0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 -0.00000 0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13670 0.00000 -0.00001 -0.00000 -0.00001 3.13669 D94 -0.00363 0.00000 -0.00001 -0.00000 -0.00001 -0.00363 D95 -0.00102 0.00000 -0.00000 0.00000 0.00000 -0.00102 D96 3.14084 0.00000 0.00000 0.00000 0.00000 3.14085 D97 3.13931 0.00000 -0.00000 -0.00000 -0.00001 3.13930 D98 -0.00201 0.00000 -0.00000 -0.00000 -0.00000 -0.00201 D99 0.00125 -0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D102 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14059 0.00000 -0.00000 0.00000 0.00000 3.14059 D105 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00032 0.00000 -0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001028 0.000006 NO RMS Displacement 0.000223 0.000004 NO Predicted change in Energy=-2.475539D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200470 5.357580 7.722584 2 9 0 -0.349811 7.418527 1.468698 3 9 0 2.951785 10.149249 4.814295 4 8 0 2.728904 5.925723 5.047755 5 1 0 1.784364 5.732376 4.979397 6 7 0 5.158526 6.087776 1.632907 7 7 0 4.906281 8.149742 2.526122 8 7 0 4.745596 7.198998 3.471721 9 7 0 1.882277 7.728174 8.746195 10 7 0 -0.104645 9.145923 15.942937 11 6 0 5.152343 7.433128 1.445314 12 6 0 4.894324 5.979770 2.921841 13 6 0 4.413396 7.548948 4.828906 14 6 0 2.913336 7.317166 5.134883 15 6 0 2.013887 8.094572 4.122666 16 6 0 1.193424 7.391231 3.235525 17 6 0 0.433938 8.106008 2.321977 18 6 0 0.417999 9.501481 2.305508 19 6 0 1.257122 10.200161 3.159213 20 6 0 2.044769 9.486362 4.023222 21 6 0 2.561631 7.842458 6.470736 22 6 0 2.205519 7.122061 7.593203 23 6 0 1.769769 5.505048 9.340257 24 6 0 1.643129 6.851908 9.725455 25 6 0 1.270916 7.321243 11.068434 26 6 0 1.071330 6.427762 12.128761 27 6 0 0.717479 6.892873 13.385119 28 6 0 0.558960 8.268488 13.596317 29 6 0 0.758258 9.171323 12.542873 30 6 0 1.111364 8.695873 11.291429 31 6 0 0.193043 8.752345 14.890867 32 1 0 5.340764 7.899694 0.487666 33 1 0 4.803205 5.067302 3.492964 34 1 0 1.167594 6.308483 3.198254 35 1 0 -0.297095 9.996412 1.647739 36 1 0 2.575574 8.920534 6.595687 37 1 0 1.619860 4.621973 9.947020 38 1 0 1.193582 5.359609 11.987140 39 1 0 0.564686 6.197068 14.202574 40 1 0 0.635150 10.235720 12.710233 41 1 0 1.266916 9.385777 10.469752 42 1 0 4.667368 8.597115 4.971019 43 1 0 4.997717 6.932034 5.515834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061341 0.000000 3 F 5.655326 5.436028 0.000000 4 O 2.785093 4.951424 4.235841 0.000000 5 H 2.799767 4.441038 4.571531 0.966546 0.000000 6 N 6.809364 5.669184 5.611283 4.194104 4.765529 7 N 6.490054 5.411038 3.613007 4.005729 4.648504 8 N 5.285672 5.479368 3.704625 2.858698 3.632212 9 N 2.601681 7.618404 4.739756 4.200485 4.263986 10 N 9.340198 14.579012 11.584261 11.709128 11.637005 11 C 7.240551 5.502224 4.854875 4.595966 5.169679 12 C 5.539955 5.628730 4.973871 3.035040 3.737189 13 C 4.251178 5.830622 2.982966 2.349525 3.199124 14 C 3.323304 4.909106 2.850430 1.406314 1.952003 15 C 4.526074 3.617686 2.362139 2.463928 2.523220 16 C 5.028278 2.346060 3.631943 2.790984 2.478326 17 C 6.311977 1.347211 4.089748 4.177365 3.810468 18 C 7.049385 2.372442 3.624042 5.064212 4.819003 19 C 6.720481 3.630091 2.369340 4.899342 4.853057 20 C 5.545842 4.066393 1.374006 3.767739 3.882589 21 C 2.805741 5.803154 2.866583 2.393059 2.698275 22 C 1.769226 6.642828 4.176495 2.860850 2.990080 23 C 1.680510 8.373498 6.591669 4.418425 4.366806 24 C 2.560300 8.512750 6.058427 4.890563 4.878357 25 C 3.989330 9.736075 7.066625 6.349944 6.313834 26 C 4.672755 10.799917 8.419441 7.289735 7.218406 27 C 6.051503 11.975663 9.436902 8.630924 8.552261 28 C 6.757861 12.191286 9.294449 9.125520 9.065583 29 C 6.313462 11.266653 8.093134 8.402033 8.371704 30 C 5.006696 10.012627 6.888593 7.019518 7.005498 31 C 8.181594 13.499200 10.540366 10.550225 10.482832 32 H 8.286605 5.794531 5.430233 5.613625 6.125430 33 H 4.974754 6.014939 5.567751 2.730748 3.430044 34 H 4.737152 2.554620 4.532814 2.450479 1.970983 35 H 8.041165 2.584632 4.539346 6.106332 5.797795 36 H 3.755694 6.090971 2.196505 3.374684 3.660978 37 H 2.413782 9.142335 7.659613 5.189658 5.092872 38 H 4.381811 10.828612 8.802366 7.129710 7.042475 39 H 6.735785 12.824971 10.462206 9.411067 9.315072 40 H 7.150044 11.630943 8.229223 9.037336 9.020346 41 H 4.964356 9.354296 5.950283 6.596016 6.615066 42 H 4.914395 6.231164 2.318816 3.301493 4.064297 43 H 3.895285 6.723990 3.876657 2.525722 3.471683 6 7 8 9 10 6 N 0.000000 7 N 2.261231 0.000000 8 N 2.187821 1.350516 0.000000 9 N 8.001474 6.929043 6.024841 0.000000 10 N 15.550890 14.356625 13.522078 7.599405 0.000000 11 C 1.358382 1.319935 2.080045 8.005202 15.516142 12 C 1.320159 2.205792 1.345736 6.786195 14.302557 13 C 3.592304 2.430371 1.440407 4.667317 12.103087 14 C 4.337754 3.386835 2.477348 3.778040 11.369546 15 C 4.484962 3.304231 2.947545 4.639891 12.054555 16 C 4.470952 3.855374 3.565203 5.563771 12.893496 17 C 5.183609 4.477214 4.553568 6.596289 13.671212 18 C 5.880337 4.692605 5.038807 6.838946 13.652071 19 C 5.870458 4.233366 4.612385 6.141329 12.899203 20 C 5.192251 3.495155 3.581991 5.042232 12.116744 21 C 5.764318 4.599108 3.765347 2.377456 9.926260 22 C 6.731650 5.833143 4.841955 1.342107 8.896681 23 C 8.439578 7.953902 6.794463 2.303879 7.769477 24 C 8.856141 8.010177 6.989633 1.335659 6.853780 25 C 10.279305 9.320590 8.354544 2.435600 5.383531 26 C 11.268704 10.482497 9.436068 3.713550 4.829002 27 C 12.589105 11.706562 10.704901 4.855316 3.506359 28 C 13.001334 11.893802 11.008142 5.056361 2.591696 29 C 12.161331 10.889675 10.103204 4.214363 3.507946 30 C 10.792068 9.567145 8.751921 2.830011 4.828846 31 C 14.405883 13.246308 12.390946 6.454412 1.162055 32 H 2.151241 2.099191 3.122464 8.955102 16.433836 33 H 2.151146 3.232158 2.132579 6.573318 13.990138 34 H 4.292617 4.221348 3.697283 5.771131 13.118559 35 H 6.711293 5.590785 6.048238 7.764190 14.321768 36 H 6.270992 4.752650 4.175147 2.554812 9.726533 37 H 9.153972 8.849602 7.638114 3.340558 7.706559 38 H 11.111307 10.539443 9.408109 4.072852 5.627601 39 H 13.383267 12.609597 11.560064 5.818282 3.488927 40 H 12.663866 11.238771 10.557820 4.853525 3.490749 41 H 10.203493 8.824626 8.115150 2.469203 5.647518 42 H 4.204879 2.496947 2.051523 4.771136 11.977323 43 H 3.976902 3.229481 2.076832 4.557965 11.817778 11 12 13 14 15 11 C 0.000000 12 C 2.087812 0.000000 13 C 3.465278 2.516050 0.000000 14 C 4.317351 3.257376 1.548395 0.000000 15 C 4.177994 3.769786 2.560103 1.561394 0.000000 16 C 4.345073 3.973321 3.596104 2.563425 1.398166 17 C 4.846097 4.977526 4.736148 3.831727 2.395590 18 C 5.237560 5.728856 5.113034 4.359277 2.797912 19 C 5.076088 5.576494 4.447344 3.867555 2.436071 20 C 4.529724 4.650719 3.164347 2.587588 1.395680 21 C 5.668705 4.637426 2.492146 1.477881 2.424256 22 C 6.824740 5.509639 3.563466 2.565620 3.609311 23 C 8.802808 7.154317 5.614141 4.719818 5.829964 24 C 9.011833 7.590787 5.668901 4.785733 5.750906 25 C 10.377015 9.016408 6.989903 6.156670 7.028067 26 C 11.480482 9.979145 8.106438 7.286861 8.231902 27 C 12.748288 11.303095 9.343394 8.547994 9.429622 28 C 13.017061 11.746405 9.604265 8.834249 9.586298 29 C 12.061721 10.947936 8.688925 7.934770 8.581135 30 C 10.717743 9.577995 7.347316 6.561325 7.250329 31 C 14.391592 13.154725 10.977368 10.229319 10.940854 32 H 1.081793 3.132192 4.453021 5.275260 4.931462 33 H 3.148317 1.080315 2.845217 3.365916 4.164275 34 H 4.496204 3.751396 3.838360 2.795637 2.181940 35 H 6.025594 6.686373 6.188589 5.444759 3.883671 36 H 5.947980 5.246126 2.894884 2.195181 2.667122 37 H 9.626009 7.868854 6.524272 5.665140 6.792444 38 H 11.449951 9.811204 8.148664 7.330963 8.366772 39 H 13.613307 12.085029 10.222808 9.433652 10.358824 40 H 12.456242 11.492010 9.143807 8.431727 8.957217 41 H 10.017478 9.040461 6.715164 5.954047 6.520021 42 H 3.744418 3.331836 1.087819 2.177555 2.830762 43 H 4.104161 2.765193 1.092650 2.153624 3.492228 16 17 18 19 20 16 C 0.000000 17 C 1.386469 0.000000 18 C 2.432975 1.395661 0.000000 19 C 2.810689 2.400848 1.386034 0.000000 20 C 2.394750 2.719263 2.365829 1.369821 0.000000 21 C 3.541495 4.669983 4.969571 4.269273 2.993308 22 C 4.481757 5.647342 6.067667 5.480367 4.284918 23 C 6.415420 7.603006 8.202832 7.778959 6.648109 24 C 6.527810 7.605682 7.973506 7.380741 6.294214 25 C 7.833605 8.821389 9.070268 8.416896 7.410911 26 C 8.946107 9.969744 10.313626 9.732333 8.717934 27 C 10.172961 11.133068 11.386496 10.760972 9.804744 28 C 10.417204 11.276204 11.358807 10.637290 9.763964 29 C 9.486033 10.281381 10.248337 9.453066 8.621996 30 C 8.161275 9.014318 9.048565 8.271461 7.370410 31 C 11.777114 12.587804 12.609642 11.868452 11.048683 32 H 5.000969 5.242537 5.486700 5.394946 5.087362 33 H 4.300865 5.449352 6.348387 6.247586 5.236242 34 H 1.083697 2.130072 3.399135 3.892903 3.398370 35 H 3.395538 2.136032 1.090403 2.177535 3.374522 36 H 3.942055 4.849192 4.837175 3.896809 2.686912 37 H 7.272882 8.466771 9.145861 8.793298 7.676862 38 H 8.984334 10.076466 10.558912 10.068133 9.009917 39 H 11.049774 12.033692 12.348313 11.766905 10.799505 40 H 9.908223 10.606226 10.432859 9.571316 8.832481 41 H 7.504509 8.289626 8.209076 7.355767 6.494068 42 H 4.066249 5.018021 5.097054 4.181169 2.926962 43 H 4.459072 5.692716 6.154840 5.497851 4.179998 21 22 23 24 25 21 C 0.000000 22 C 1.380478 0.000000 23 C 3.784796 2.420084 0.000000 24 C 3.523923 2.221658 1.406573 0.000000 25 C 4.803794 3.604218 2.556172 1.470514 0.000000 26 C 6.019602 4.726491 3.019101 2.506538 1.400869 27 C 7.218815 5.984403 4.403894 3.775135 2.420087 28 C 7.413912 6.329521 5.216963 4.262123 2.791836 29 C 6.472162 5.549169 4.972070 3.755067 2.420658 30 C 5.105944 4.165445 3.797622 2.476945 1.401710 31 C 8.794129 7.743629 6.621199 5.691739 4.221476 32 H 6.597271 7.805327 9.841478 10.005354 11.351252 33 H 4.646857 5.270860 6.601832 7.212132 8.657082 34 H 3.873700 4.588548 6.223530 6.567023 7.935748 35 H 6.006091 7.062118 9.144349 8.882673 9.917897 36 H 1.085382 2.089613 4.455056 3.865761 4.925985 37 H 4.831461 3.483374 1.081876 2.241036 2.943703 38 H 6.202162 4.841171 2.712773 2.746683 2.167490 39 H 8.153307 6.872535 5.057000 4.651500 3.403728 40 H 6.954880 6.192328 5.918054 4.623322 3.404979 41 H 4.477750 3.778878 4.072920 2.667585 2.149590 42 H 2.693099 3.887458 6.086640 5.898849 7.095224 43 H 2.770420 3.485390 5.204051 5.383362 6.698649 26 27 28 29 30 26 C 0.000000 27 C 1.385632 0.000000 28 C 2.409256 1.400732 0.000000 29 C 2.792245 2.429481 1.401634 0.000000 30 C 2.418069 2.790967 2.408385 1.384503 0.000000 31 C 3.715415 2.449479 1.429641 2.451141 3.715166 32 H 12.486382 13.738003 13.958452 12.959337 11.629403 33 H 9.505510 10.857283 11.416609 10.728720 9.360143 34 H 8.931822 10.213536 10.598668 9.781887 8.438144 35 H 11.156149 12.183078 12.103184 10.977180 9.832391 36 H 6.252324 7.325319 7.314418 6.223708 4.923857 37 H 2.884744 4.218032 5.266872 5.308238 4.320031 38 H 1.084414 2.128830 3.384342 3.876534 3.409023 39 H 2.147233 1.084308 2.158323 3.411492 3.875262 40 H 3.876714 3.411287 2.158925 1.084484 2.147304 41 H 3.397119 3.875025 3.394841 2.145356 1.084120 42 H 8.298845 9.450033 9.559434 8.540715 7.252757 43 H 7.707244 8.958104 9.315733 8.506862 7.181390 31 32 33 34 35 31 C 0.000000 32 H 15.319212 0.000000 33 H 12.835316 4.164520 0.000000 34 H 11.984966 5.224422 3.852928 0.000000 35 H 13.310462 6.125965 7.328986 4.260309 0.000000 36 H 8.632193 6.782058 5.425553 4.510850 5.821678 37 H 6.598288 10.680261 7.210191 6.970991 10.071613 38 H 4.576393 12.485554 9.233951 8.839998 11.429142 39 H 2.672323 14.622194 11.573123 11.021387 13.145401 40 H 2.674141 13.303795 11.359722 10.304583 11.104284 41 H 4.593550 10.883323 8.934771 7.896473 8.980363 42 H 10.883339 4.586972 3.829187 4.541910 6.135806 43 H 10.690635 5.131912 2.758090 4.519937 7.237928 36 37 38 39 40 36 H 0.000000 37 H 5.533755 0.000000 38 H 6.607409 2.210861 0.000000 39 H 8.326203 4.658761 2.450509 0.000000 40 H 6.548483 6.333968 4.960965 4.306131 0.000000 41 H 4.115509 4.805377 4.303240 4.959330 2.478162 42 H 2.668286 7.060428 8.471988 10.383344 8.879146 43 H 3.314663 6.031726 7.669535 9.780153 9.039121 41 42 43 41 H 0.000000 42 H 6.513150 0.000000 43 H 6.669410 1.782820 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167547 0.0585087 0.0553849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6551819875 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= -0.000280 0.000171 -0.000111 Rot= 1.000000 -0.000003 0.000001 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 935. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1918 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 935. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3396 2693. Error on total polarization charges = 0.01019 SCF Done: E(RPBE1PBE) = -1753.10334361 A.U. after 6 cycles NFock= 6 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 0.000000553 0.000001495 -0.000002154 2 9 -0.000002527 -0.000000315 0.000000090 3 9 -0.000003065 -0.000001463 -0.000002430 4 8 0.000003699 0.000002689 -0.000001279 5 1 -0.000004557 -0.000000405 0.000001595 6 7 -0.000001775 -0.000000685 -0.000001724 7 7 -0.000001199 0.000002000 0.000001516 8 7 -0.000000161 0.000001389 -0.000003551 9 7 -0.000000779 0.000001216 0.000004687 10 7 0.000002955 0.000000055 -0.000001609 11 6 -0.000002884 -0.000004789 0.000002436 12 6 -0.000000170 0.000000244 0.000000132 13 6 0.000002013 0.000001586 -0.000000955 14 6 -0.000008457 -0.000004446 0.000000103 15 6 0.000000483 0.000001947 -0.000002273 16 6 -0.000001339 -0.000003030 0.000000523 17 6 0.000001007 0.000004006 0.000003380 18 6 -0.000002532 -0.000002634 -0.000001385 19 6 -0.000003421 -0.000002527 -0.000002201 20 6 0.000004377 0.000001043 0.000004778 21 6 0.000002043 0.000001195 0.000000605 22 6 0.000002175 -0.000003760 -0.000002527 23 6 0.000000436 -0.000002231 0.000001962 24 6 0.000001119 0.000003345 -0.000001782 25 6 0.000001852 0.000000256 -0.000000989 26 6 0.000000579 0.000001801 0.000002097 27 6 0.000002319 0.000000741 -0.000001940 28 6 0.000001962 0.000000532 -0.000000721 29 6 0.000001792 -0.000001398 0.000000512 30 6 0.000001406 0.000000941 0.000000472 31 6 0.000001834 0.000002259 0.000003949 32 1 -0.000001786 -0.000000707 -0.000000795 33 1 -0.000000890 -0.000001510 -0.000001551 34 1 -0.000000919 -0.000000410 -0.000000810 35 1 -0.000000764 0.000000911 0.000000573 36 1 -0.000000922 -0.000000100 0.000000746 37 1 0.000000627 0.000000274 0.000000496 38 1 0.000001153 -0.000000223 0.000000180 39 1 0.000001895 0.000000364 0.000001139 40 1 0.000001638 0.000001118 0.000000441 41 1 0.000001146 0.000000388 0.000000065 42 1 -0.000000853 0.000000438 -0.000000372 43 1 -0.000000059 -0.000001601 -0.000001428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008457 RMS 0.000002076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003782 RMS 0.000001033 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= -2.66D-09 DEPred=-2.48D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 6.79D-04 DXMaxT set to 1.43D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00064 0.00371 0.00438 0.00682 0.01128 Eigenvalues --- 0.01213 0.01478 0.01554 0.01706 0.01796 Eigenvalues --- 0.01817 0.01865 0.02021 0.02068 0.02075 Eigenvalues --- 0.02078 0.02137 0.02142 0.02165 0.02179 Eigenvalues --- 0.02181 0.02198 0.02209 0.02215 0.02261 Eigenvalues --- 0.02302 0.02318 0.02384 0.02462 0.02497 Eigenvalues --- 0.02532 0.03139 0.03771 0.04817 0.05132 Eigenvalues --- 0.05517 0.06418 0.06637 0.07289 0.07477 Eigenvalues --- 0.07767 0.08499 0.09403 0.11806 0.12896 Eigenvalues --- 0.15291 0.15689 0.15868 0.15974 0.15997 Eigenvalues --- 0.16002 0.16006 0.16008 0.16049 0.16085 Eigenvalues --- 0.16168 0.16852 0.19781 0.21947 0.22053 Eigenvalues --- 0.22418 0.23012 0.23558 0.23647 0.23816 Eigenvalues --- 0.23871 0.24020 0.24382 0.24858 0.24967 Eigenvalues --- 0.25045 0.25118 0.25332 0.25849 0.26252 Eigenvalues --- 0.27724 0.28259 0.32195 0.33250 0.34381 Eigenvalues --- 0.34766 0.34955 0.35009 0.35250 0.35322 Eigenvalues --- 0.35371 0.35421 0.35447 0.35531 0.35769 Eigenvalues --- 0.35828 0.35923 0.36486 0.38047 0.40057 Eigenvalues --- 0.40481 0.40978 0.41406 0.41812 0.42477 Eigenvalues --- 0.43239 0.44492 0.45177 0.45687 0.46174 Eigenvalues --- 0.46604 0.46725 0.46907 0.47462 0.48614 Eigenvalues --- 0.49229 0.51397 0.51627 0.52365 0.52426 Eigenvalues --- 0.54044 0.54445 0.55154 0.55790 0.57448 Eigenvalues --- 0.60290 0.66616 1.26975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-8.65619942D-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: 0.62497 0.37503 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021033 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34335 -0.00000 0.00000 -0.00001 -0.00001 3.34334 R2 3.17570 0.00000 0.00000 -0.00000 -0.00000 3.17570 R3 2.54586 0.00000 -0.00000 0.00001 0.00000 2.54586 R4 2.59650 -0.00000 0.00000 -0.00001 -0.00001 2.59649 R5 1.82651 0.00000 -0.00000 0.00001 0.00001 1.82652 R6 2.65755 -0.00000 0.00000 -0.00000 -0.00000 2.65755 R7 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R8 2.49474 -0.00000 -0.00000 0.00001 0.00000 2.49474 R9 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R10 2.49432 0.00000 -0.00000 0.00000 0.00000 2.49432 R11 2.54307 0.00000 0.00000 -0.00000 -0.00000 2.54307 R12 2.72198 -0.00000 -0.00000 0.00000 0.00000 2.72198 R13 2.53621 0.00000 -0.00000 0.00000 0.00000 2.53622 R14 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R15 2.19597 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04429 -0.00000 -0.00000 0.00000 0.00000 2.04429 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92604 0.00000 -0.00000 0.00002 0.00001 2.92605 R19 2.05568 0.00000 -0.00000 0.00000 0.00000 2.05568 R20 2.06481 0.00000 -0.00000 0.00000 0.00000 2.06481 R21 2.95061 0.00000 0.00001 -0.00002 -0.00002 2.95059 R22 2.79279 0.00000 0.00000 -0.00000 -0.00000 2.79279 R23 2.64215 0.00000 -0.00000 0.00000 0.00000 2.64215 R24 2.63745 -0.00000 0.00000 0.00000 0.00000 2.63745 R25 2.62005 0.00000 -0.00000 0.00000 0.00000 2.62005 R26 2.04789 0.00000 -0.00000 0.00000 0.00000 2.04789 R27 2.63742 -0.00000 0.00000 -0.00001 -0.00001 2.63741 R28 2.61923 -0.00000 -0.00000 0.00000 -0.00000 2.61922 R29 2.06056 0.00000 -0.00000 0.00000 0.00000 2.06056 R30 2.58859 0.00000 -0.00000 0.00001 0.00000 2.58859 R31 2.60873 -0.00000 -0.00000 0.00000 0.00000 2.60873 R32 2.05107 0.00000 -0.00000 0.00000 0.00000 2.05108 R33 2.65804 0.00000 -0.00000 0.00001 0.00001 2.65805 R34 2.04445 0.00000 -0.00000 0.00000 0.00000 2.04445 R35 2.77887 -0.00000 0.00000 -0.00001 -0.00000 2.77886 R36 2.64726 0.00000 0.00000 -0.00000 -0.00000 2.64726 R37 2.64885 0.00000 0.00000 -0.00000 -0.00000 2.64885 R38 2.61846 -0.00000 -0.00000 -0.00000 -0.00000 2.61846 R39 2.04925 0.00000 -0.00000 0.00000 0.00000 2.04925 R40 2.64700 -0.00000 0.00000 -0.00000 -0.00000 2.64700 R41 2.04904 0.00000 -0.00000 0.00000 0.00000 2.04905 R42 2.64870 -0.00000 0.00000 -0.00000 -0.00000 2.64870 R43 2.70163 0.00000 -0.00000 0.00001 0.00001 2.70164 R44 2.61633 -0.00000 -0.00000 0.00000 0.00000 2.61633 R45 2.04938 0.00000 -0.00000 0.00000 0.00000 2.04938 R46 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 A1 1.55440 -0.00000 -0.00000 0.00000 0.00000 1.55441 A2 1.90759 -0.00000 0.00000 -0.00002 -0.00001 1.90758 A3 1.78744 -0.00000 0.00000 -0.00000 -0.00000 1.78744 A4 1.78575 -0.00000 0.00000 -0.00000 -0.00000 1.78575 A5 1.91618 0.00000 -0.00000 0.00000 0.00000 1.91619 A6 2.11312 -0.00000 -0.00000 0.00001 0.00001 2.11313 A7 2.25313 -0.00000 0.00000 -0.00001 -0.00001 2.25312 A8 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95703 A9 2.01028 0.00000 -0.00000 0.00000 0.00000 2.01029 A10 2.15150 -0.00000 0.00000 -0.00001 -0.00001 2.15150 A11 2.12138 -0.00000 -0.00000 0.00000 0.00000 2.12138 A12 1.92510 -0.00000 0.00000 -0.00000 -0.00000 1.92510 A13 2.21698 -0.00000 0.00000 -0.00001 -0.00000 2.21697 A14 2.14111 0.00000 -0.00000 0.00001 0.00001 2.14111 A15 1.95331 0.00000 -0.00000 0.00000 -0.00000 1.95331 A16 1.87900 0.00000 -0.00000 0.00001 0.00001 1.87900 A17 1.90906 -0.00000 0.00001 -0.00002 -0.00001 1.90905 A18 1.92261 -0.00000 -0.00000 0.00000 0.00000 1.92261 A19 1.88529 0.00000 0.00000 0.00000 0.00000 1.88529 A20 1.91457 0.00000 -0.00000 0.00000 0.00000 1.91457 A21 1.83684 0.00000 0.00000 -0.00000 -0.00000 1.83684 A22 1.95726 -0.00000 0.00000 -0.00001 -0.00001 1.95725 A23 1.95678 -0.00000 -0.00001 0.00001 0.00001 1.95678 A24 1.93418 -0.00000 0.00001 -0.00001 -0.00001 1.93417 A25 1.93474 -0.00000 0.00001 -0.00004 -0.00003 1.93472 A26 1.84618 0.00000 -0.00002 0.00005 0.00003 1.84622 A27 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12934 0.00000 -0.00000 0.00001 0.00000 2.12934 A29 2.05943 0.00000 -0.00000 -0.00000 -0.00000 2.05943 A30 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A31 2.13935 0.00000 0.00000 -0.00000 -0.00000 2.13935 A32 2.07073 -0.00000 -0.00000 0.00001 0.00000 2.07074 A33 2.06340 -0.00000 0.00000 -0.00000 -0.00000 2.06340 A34 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A35 2.12881 0.00000 -0.00000 0.00001 0.00001 2.12881 A36 2.08270 -0.00000 0.00000 -0.00001 -0.00001 2.08269 A37 2.05832 0.00000 -0.00000 0.00001 0.00001 2.05833 A38 2.14098 -0.00000 0.00000 -0.00000 -0.00000 2.14097 A39 2.06455 0.00000 -0.00000 0.00001 0.00001 2.06456 A40 2.04282 0.00000 -0.00000 0.00000 0.00000 2.04282 A41 2.08440 0.00000 -0.00000 0.00001 0.00001 2.08441 A42 2.15538 -0.00000 0.00000 -0.00001 -0.00001 2.15538 A43 2.22795 -0.00000 -0.00000 0.00000 0.00000 2.22795 A44 2.04210 0.00000 -0.00000 0.00001 0.00001 2.04211 A45 2.01312 -0.00000 0.00001 -0.00002 -0.00001 2.01311 A46 1.96805 0.00000 -0.00000 0.00000 0.00000 1.96806 A47 2.19032 0.00000 -0.00000 0.00001 0.00001 2.19032 A48 2.12349 -0.00000 0.00000 -0.00001 -0.00001 2.12349 A49 1.95058 -0.00000 0.00000 -0.00000 -0.00000 1.95058 A50 2.09874 0.00000 -0.00000 -0.00001 -0.00001 2.09873 A51 2.23385 0.00000 0.00000 0.00001 0.00001 2.23386 A52 1.99468 0.00000 0.00000 -0.00000 -0.00000 1.99467 A53 2.10077 -0.00000 0.00000 -0.00001 -0.00001 2.10076 A54 2.18770 0.00000 -0.00000 0.00001 0.00001 2.18771 A55 2.12205 0.00000 0.00000 0.00000 0.00000 2.12206 A56 2.07956 0.00000 -0.00000 0.00000 0.00000 2.07956 A57 2.08157 -0.00000 -0.00000 -0.00000 -0.00000 2.08156 A58 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A59 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A60 2.06899 -0.00000 -0.00000 -0.00000 -0.00000 2.06898 A61 2.08893 0.00000 -0.00000 0.00000 0.00000 2.08893 A62 2.09919 -0.00000 -0.00000 -0.00000 -0.00000 2.09919 A63 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A64 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09805 A65 2.09194 0.00000 -0.00000 0.00000 0.00000 2.09194 A66 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A67 2.08796 0.00000 -0.00000 0.00000 0.00000 2.08796 A68 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10552 -0.00000 0.00000 0.00000 0.00000 2.10552 A71 2.07964 0.00000 -0.00000 0.00000 0.00000 2.07964 A72 2.09802 0.00000 0.00000 -0.00000 -0.00000 2.09802 A73 3.14187 0.00000 -0.00000 0.00000 0.00000 3.14187 A74 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00622 0.00000 0.00001 -0.00001 0.00000 -0.00622 D2 3.08060 0.00000 -0.00000 0.00003 0.00003 3.08064 D3 0.00175 -0.00000 -0.00001 0.00001 0.00001 0.00176 D4 3.13757 -0.00000 0.00001 0.00001 0.00002 3.13759 D5 -2.86423 -0.00000 0.00002 -0.00012 -0.00010 -2.86433 D6 -0.75985 -0.00000 0.00003 -0.00014 -0.00011 -0.75996 D7 1.31416 0.00000 0.00001 -0.00008 -0.00007 1.31409 D8 0.00211 0.00000 0.00001 -0.00001 -0.00000 0.00211 D9 3.13608 -0.00000 0.00001 -0.00001 -0.00001 3.13607 D10 -0.00501 0.00000 -0.00002 0.00003 0.00001 -0.00500 D11 3.13810 -0.00000 0.00000 -0.00001 -0.00001 3.13810 D12 -0.00467 0.00000 -0.00001 0.00003 0.00001 -0.00465 D13 -3.10806 0.00000 -0.00001 0.00004 0.00003 -3.10803 D14 0.00157 -0.00000 0.00000 -0.00001 -0.00001 0.00156 D15 -3.13255 -0.00000 0.00000 -0.00001 -0.00000 -3.13255 D16 0.00642 -0.00000 0.00002 -0.00004 -0.00002 0.00640 D17 -3.13661 -0.00000 0.00000 -0.00000 0.00000 -3.13661 D18 3.10585 -0.00000 0.00002 -0.00006 -0.00004 3.10582 D19 -0.03718 -0.00000 0.00000 -0.00002 -0.00002 -0.03720 D20 1.78172 -0.00000 0.00001 -0.00008 -0.00007 1.78165 D21 -0.33346 -0.00000 0.00001 -0.00009 -0.00008 -0.33354 D22 -2.41284 -0.00000 0.00001 -0.00009 -0.00008 -2.41292 D23 -1.31355 -0.00000 0.00001 -0.00006 -0.00005 -1.31361 D24 2.85445 -0.00000 0.00001 -0.00007 -0.00006 2.85439 D25 0.77507 -0.00000 0.00001 -0.00007 -0.00006 0.77501 D26 0.00911 -0.00000 -0.00000 -0.00001 -0.00001 0.00910 D27 -3.08009 -0.00000 0.00000 -0.00004 -0.00004 -3.08013 D28 -0.00788 0.00000 -0.00000 0.00002 0.00002 -0.00787 D29 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14027 D30 1.14876 -0.00000 0.00007 -0.00008 -0.00002 1.14874 D31 -0.97074 0.00000 0.00006 -0.00006 -0.00000 -0.97074 D32 -3.01520 -0.00000 0.00007 -0.00009 -0.00002 -3.01523 D33 -3.04465 0.00000 0.00006 -0.00007 -0.00001 -3.04466 D34 1.11904 0.00000 0.00005 -0.00004 0.00001 1.11905 D35 -0.92542 -0.00000 0.00006 -0.00007 -0.00002 -0.92544 D36 -0.95377 0.00000 0.00006 -0.00006 -0.00000 -0.95377 D37 -3.07326 0.00000 0.00005 -0.00004 0.00001 -3.07325 D38 1.16546 -0.00000 0.00006 -0.00007 -0.00001 1.16545 D39 -0.04161 -0.00000 0.00001 -0.00004 -0.00003 -0.04164 D40 -3.12766 -0.00000 0.00001 -0.00005 -0.00004 -3.12769 D41 2.00541 0.00000 0.00002 -0.00006 -0.00004 2.00536 D42 -1.08064 0.00000 0.00002 -0.00007 -0.00005 -1.08069 D43 -2.17969 -0.00000 0.00003 -0.00008 -0.00006 -2.17975 D44 1.01745 -0.00000 0.00003 -0.00009 -0.00007 1.01738 D45 0.10090 -0.00000 -0.00003 0.00010 0.00007 0.10097 D46 -3.03391 -0.00000 -0.00002 0.00007 0.00005 -3.03386 D47 -1.94617 0.00000 -0.00004 0.00012 0.00008 -1.94609 D48 1.20219 0.00000 -0.00002 0.00009 0.00007 1.20226 D49 2.23929 0.00000 -0.00004 0.00012 0.00008 2.23938 D50 -0.89553 0.00000 -0.00003 0.00010 0.00007 -0.89545 D51 -3.10992 -0.00000 0.00001 -0.00003 -0.00002 -3.10995 D52 -0.02685 -0.00000 0.00000 -0.00002 -0.00001 -0.02686 D53 -0.02168 -0.00000 0.00000 -0.00002 -0.00002 -0.02169 D54 3.06139 -0.00000 -0.00000 -0.00000 -0.00001 3.06139 D55 0.05236 -0.00000 -0.00001 0.00002 0.00002 0.05238 D56 -3.12617 -0.00000 -0.00001 0.00005 0.00004 -3.12614 D57 -3.03471 -0.00000 -0.00000 0.00001 0.00001 -3.03470 D58 0.06994 -0.00000 -0.00001 0.00004 0.00003 0.06997 D59 3.13777 0.00000 0.00001 -0.00002 -0.00001 3.13776 D60 -0.05348 0.00000 0.00000 -0.00000 -0.00000 -0.05348 D61 0.05236 0.00000 0.00001 -0.00003 -0.00002 0.05234 D62 -3.13888 0.00000 0.00000 -0.00002 -0.00001 -3.13890 D63 -3.10808 -0.00000 -0.00001 0.00002 0.00002 -3.10806 D64 0.08443 -0.00000 -0.00000 0.00002 0.00001 0.08444 D65 0.08390 -0.00000 0.00000 0.00001 0.00001 0.08391 D66 -3.00677 -0.00000 0.00000 0.00000 0.00000 -3.00677 D67 -0.03629 0.00000 -0.00000 0.00001 0.00001 -0.03628 D68 3.05187 0.00000 -0.00000 0.00001 0.00001 3.05188 D69 3.06343 0.00000 0.00000 -0.00001 -0.00000 3.06343 D70 -0.04038 0.00000 0.00001 -0.00003 -0.00003 -0.04041 D71 0.08260 -0.00000 0.00002 -0.00006 -0.00004 0.08256 D72 -3.11834 -0.00000 0.00002 -0.00002 -0.00000 -3.11834 D73 -3.06568 -0.00000 0.00001 -0.00004 -0.00002 -3.06570 D74 0.01658 -0.00000 0.00001 0.00001 0.00001 0.01659 D75 0.00306 0.00000 0.00001 -0.00002 -0.00002 0.00304 D76 3.13492 -0.00000 0.00000 -0.00001 -0.00000 3.13492 D77 -3.13220 0.00000 -0.00001 -0.00002 -0.00003 -3.13223 D78 -0.00034 -0.00000 -0.00001 -0.00001 -0.00002 -0.00035 D79 -3.09236 -0.00000 -0.00007 -0.00029 -0.00036 -3.09272 D80 0.05004 -0.00000 -0.00007 -0.00028 -0.00035 0.04970 D81 0.05952 -0.00000 -0.00007 -0.00030 -0.00038 0.05914 D82 -3.08127 -0.00000 -0.00007 -0.00029 -0.00036 -3.08163 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.00729 -0.00000 -0.00000 -0.00003 -0.00003 0.00726 D85 0.00219 -0.00000 -0.00000 -0.00001 -0.00001 0.00218 D86 -3.13511 -0.00000 -0.00001 -0.00004 -0.00004 -3.13515 D87 3.13884 -0.00000 -0.00000 0.00000 0.00000 3.13884 D88 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00151 D89 -0.00196 0.00000 0.00000 0.00001 0.00001 -0.00195 D90 3.14088 0.00000 0.00000 0.00001 0.00001 3.14089 D91 -0.00071 0.00000 0.00000 0.00000 0.00001 -0.00071 D92 -3.14104 0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D93 3.13669 0.00000 0.00001 0.00003 0.00003 3.13672 D94 -0.00363 0.00000 0.00000 0.00002 0.00003 -0.00361 D95 -0.00102 0.00000 -0.00000 0.00000 0.00000 -0.00102 D96 3.14085 0.00000 -0.00000 -0.00000 -0.00000 3.14084 D97 3.13930 0.00000 0.00000 0.00001 0.00001 3.13932 D98 -0.00201 0.00000 0.00000 0.00001 0.00001 -0.00201 D99 0.00125 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14062 -0.00000 0.00000 -0.00000 0.00000 -3.14062 D102 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D103 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 -0.00000 0.00000 -0.00000 3.14059 D105 -3.14065 -0.00000 -0.00000 -0.00001 -0.00001 -3.14066 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001235 0.000006 NO RMS Displacement 0.000210 0.000004 NO Predicted change in Energy=-1.154412D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200608 5.357573 7.722614 2 9 0 -0.349690 7.418412 1.468527 3 9 0 2.951573 10.149279 4.814330 4 8 0 2.728888 5.925741 5.047732 5 1 0 1.784344 5.732368 4.979441 6 7 0 5.158589 6.087821 1.632978 7 7 0 4.906183 8.149797 2.526133 8 7 0 4.745587 7.199066 3.471761 9 7 0 1.882279 7.728156 8.746208 10 7 0 -0.104630 9.145955 15.942931 11 6 0 5.152288 7.433166 1.445345 12 6 0 4.894421 5.979834 2.921922 13 6 0 4.413339 7.549019 4.828934 14 6 0 2.913272 7.317188 5.134874 15 6 0 2.013838 8.094555 4.122627 16 6 0 1.193464 7.391179 3.235429 17 6 0 0.433964 8.105928 2.321869 18 6 0 0.417918 9.501396 2.305437 19 6 0 1.256958 10.200110 3.159194 20 6 0 2.044637 9.486350 4.023210 21 6 0 2.561556 7.842464 6.470729 22 6 0 2.205543 7.122049 7.593216 23 6 0 1.769920 5.505027 9.340291 24 6 0 1.643188 6.851886 9.725478 25 6 0 1.270959 7.321229 11.068447 26 6 0 1.071011 6.427732 12.128692 27 6 0 0.717152 6.892854 13.385044 28 6 0 0.558985 8.268495 13.596321 29 6 0 0.758636 9.171346 12.542958 30 6 0 1.111747 8.695886 11.291518 31 6 0 0.193060 8.752367 14.890867 32 1 0 5.340658 7.899716 0.487678 33 1 0 4.803386 5.067374 3.493071 34 1 0 1.167711 6.308430 3.198135 35 1 0 -0.297187 9.996297 1.647656 36 1 0 2.575411 8.920541 6.595681 37 1 0 1.620096 4.621942 9.947063 38 1 0 1.192955 5.359552 11.987010 39 1 0 0.564076 6.197033 14.202434 40 1 0 0.635798 10.235765 12.710377 41 1 0 1.267570 9.385806 10.469907 42 1 0 4.667275 8.597195 4.971052 43 1 0 4.997666 6.932121 5.515873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061493 0.000000 3 F 5.655308 5.436025 0.000000 4 O 2.785119 4.951406 4.235840 0.000000 5 H 2.799776 4.441099 4.571519 0.966550 0.000000 6 N 6.809301 5.669096 5.611360 4.194075 4.765573 7 N 6.489997 5.410883 3.613070 4.005684 4.648500 8 N 5.285619 5.479316 3.704691 2.858692 3.632253 9 N 2.601680 7.618547 4.739714 4.200496 4.263953 10 N 9.340212 14.579191 11.584161 11.709140 11.636963 11 C 7.240484 5.502047 4.854944 4.595911 5.169680 12 C 5.539899 5.628727 4.973946 3.035050 3.737271 13 C 4.251117 5.830595 2.983006 2.349528 3.199138 14 C 3.323308 4.909100 2.850431 1.406313 1.951997 15 C 4.526131 3.617689 2.362137 2.463914 2.523237 16 C 5.028391 2.346062 3.631940 2.790964 2.478380 17 C 6.312094 1.347213 4.089743 4.177346 3.810512 18 C 7.049472 2.372437 3.624045 5.064195 4.819023 19 C 6.720524 3.630085 2.369341 4.899325 4.853056 20 C 5.545874 4.066395 1.374001 3.767729 3.882590 21 C 2.805741 5.803206 2.866560 2.393063 2.698241 22 C 1.769222 6.642956 4.176468 2.860862 2.990058 23 C 1.680510 8.373677 6.591639 4.418448 4.366796 24 C 2.560303 8.512916 6.058386 4.890582 4.878331 25 C 3.989335 9.736242 7.066563 6.349957 6.313798 26 C 4.672767 10.799952 8.419401 7.289756 7.218322 27 C 6.051516 11.975715 9.436847 8.630942 8.552181 28 C 6.757872 12.191461 9.294363 9.125532 9.065543 29 C 6.313467 11.266951 8.093023 8.402039 8.371705 30 C 5.006698 10.012936 6.888489 7.019524 7.005509 31 C 8.181609 13.499378 10.540273 10.550239 10.482793 32 H 8.286537 5.794288 5.430302 5.613556 6.125413 33 H 4.974706 6.015010 5.567827 2.730807 3.430178 34 H 4.737290 2.554625 4.532810 2.450456 1.971074 35 H 8.041260 2.584635 4.539347 6.106315 5.797815 36 H 3.755688 6.091003 2.196476 3.374690 3.660938 37 H 2.413777 9.142531 7.659584 5.189677 5.092867 38 H 4.381830 10.828533 8.802360 7.129742 7.042354 39 H 6.735800 12.824941 10.462164 9.411088 9.314965 40 H 7.150047 11.631331 8.229086 9.037337 9.020373 41 H 4.964357 9.354731 5.950151 6.596020 6.615125 42 H 4.914335 6.231143 2.318870 3.301498 4.064307 43 H 3.895182 6.723965 3.876695 2.525730 3.471686 6 7 8 9 10 6 N 0.000000 7 N 2.261234 0.000000 8 N 2.187820 1.350515 0.000000 9 N 8.001433 6.929005 6.024804 0.000000 10 N 15.550833 14.356568 13.522021 7.599394 0.000000 11 C 1.358381 1.319936 2.080041 8.005159 15.516083 12 C 1.320160 2.205793 1.345734 6.786157 14.302499 13 C 3.592301 2.430375 1.440408 4.667268 12.103023 14 C 4.337749 3.386807 2.477353 3.778038 11.369530 15 C 4.484951 3.304165 2.947538 4.639941 12.054581 16 C 4.470884 3.855241 3.565156 5.563874 12.893598 17 C 5.183571 4.477096 4.553542 6.596397 13.671322 18 C 5.880362 4.692553 5.038824 6.839024 13.652129 19 C 5.870518 4.233367 4.612428 6.141360 12.899189 20 C 5.192293 3.495148 3.582024 5.042253 12.116722 21 C 5.764303 4.599083 3.765337 2.377453 9.926240 22 C 6.731608 5.833100 4.841916 1.342108 8.896675 23 C 8.439514 7.953848 6.794411 2.303879 7.769501 24 C 8.856093 8.010135 6.989592 1.335658 6.853783 25 C 10.279253 9.320543 8.354497 2.435590 5.383536 26 C 11.268711 10.482519 9.436097 3.713551 4.829004 27 C 12.589102 11.706572 10.704917 4.855312 3.506362 28 C 13.001279 11.893750 11.008090 5.056350 2.591698 29 C 12.161224 10.889559 10.103083 4.214343 3.507946 30 C 10.791957 9.567024 8.751793 2.829987 4.828848 31 C 14.405828 13.246255 12.390893 6.454402 1.162054 32 H 2.151237 2.099192 3.122461 8.955061 16.433779 33 H 2.151146 3.232161 2.132582 6.573284 13.990084 34 H 4.292493 4.221184 3.697202 5.771251 13.118697 35 H 6.711325 5.590737 6.048258 7.764276 14.321838 36 H 6.271007 4.752659 4.175167 2.554795 9.726484 37 H 9.153892 8.849538 7.638050 3.340562 7.706608 38 H 11.111372 10.539531 9.408213 4.072867 5.627601 39 H 13.383299 12.609647 11.560124 5.818282 3.488931 40 H 12.663722 11.238607 10.557649 4.853500 3.490748 41 H 10.203335 8.824441 8.114954 2.469172 5.647517 42 H 4.204888 2.496972 2.051529 4.771083 11.977243 43 H 3.976885 3.229497 2.076824 4.557891 11.817699 11 12 13 14 15 11 C 0.000000 12 C 2.087810 0.000000 13 C 3.465277 2.516043 0.000000 14 C 4.317322 3.257395 1.548401 0.000000 15 C 4.177935 3.769813 2.560095 1.561386 0.000000 16 C 4.344935 3.973319 3.596076 2.563417 1.398167 17 C 4.845976 4.977551 4.736132 3.831720 2.395591 18 C 5.237518 5.728920 5.113042 4.359274 2.797917 19 C 5.076107 5.576573 4.447365 3.867548 2.436069 20 C 4.529730 4.650780 3.164363 2.587583 1.395681 21 C 5.668678 4.637422 2.492128 1.477880 2.424280 22 C 6.824692 5.509601 3.563415 2.565620 3.609364 23 C 8.802745 7.154258 5.614081 4.719822 5.830023 24 C 9.011785 7.590741 5.668851 4.785735 5.750960 25 C 10.376962 9.016357 6.989847 6.156663 7.028110 26 C 11.480489 9.979163 8.106473 7.286875 8.231908 27 C 12.748286 11.303101 9.343413 8.548000 9.429627 28 C 13.017005 11.746351 9.604205 8.834237 9.586331 29 C 12.061611 10.947821 8.688784 7.934738 8.581200 30 C 10.717629 9.577875 7.347163 6.561294 7.250405 31 C 14.391536 13.154671 10.977308 10.229306 10.940884 32 H 1.081793 3.132190 4.453022 5.275222 4.931383 33 H 3.148315 1.080316 2.845211 3.365963 4.164342 34 H 4.496016 3.751352 3.838316 2.795628 2.181939 35 H 6.025558 6.686443 6.188599 5.444756 3.883676 36 H 5.947987 5.246148 2.894900 2.195188 2.667137 37 H 9.625932 7.868778 6.524203 5.665140 6.792505 38 H 11.450017 9.811290 8.148784 7.331002 8.366756 39 H 13.613341 12.085074 10.222876 9.433669 10.358809 40 H 12.456091 11.491852 9.143608 8.431681 8.957301 41 H 10.017313 9.040285 6.714925 5.953998 6.520139 42 H 3.744437 3.331832 1.087821 2.177563 2.830759 43 H 4.104163 2.765156 1.092651 2.153633 3.492223 16 17 18 19 20 16 C 0.000000 17 C 1.386470 0.000000 18 C 2.432976 1.395656 0.000000 19 C 2.810683 2.400839 1.386034 0.000000 20 C 2.394751 2.719263 2.365837 1.369823 0.000000 21 C 3.541539 4.670022 4.969597 4.269278 2.993312 22 C 4.481857 5.647443 6.067742 5.480403 4.284945 23 C 6.415544 7.603138 8.202929 7.779003 6.648139 24 C 6.527926 7.605804 7.973593 7.380776 6.294237 25 C 7.833714 8.821505 9.070345 8.416914 7.410917 26 C 8.946136 9.969752 10.313597 9.732282 8.717909 27 C 10.172998 11.133085 11.386471 10.760917 9.804712 28 C 10.417309 11.276317 11.358873 10.637289 9.763953 29 C 9.486209 10.281595 10.248505 9.453132 8.622015 30 C 8.161465 9.014546 9.048751 8.271546 7.370443 31 C 11.777218 12.587916 12.609704 11.868445 11.048667 32 H 5.000796 5.242368 5.486619 5.394943 5.087352 33 H 4.300928 5.449438 6.348492 6.247688 5.236324 34 H 1.083697 2.130076 3.399136 3.892898 3.398370 35 H 3.395542 2.136034 1.090403 2.177534 3.374528 36 H 3.942083 4.849212 4.837186 3.896801 2.686907 37 H 7.273012 8.466915 9.145968 8.793349 7.676896 38 H 8.984301 10.076388 10.558806 10.068040 9.009879 39 H 11.049765 12.033646 12.348227 11.766812 10.799457 40 H 9.908446 10.606509 10.433099 9.571427 8.832515 41 H 7.504778 8.289964 8.209374 7.355931 6.494139 42 H 4.066229 5.018011 5.097069 4.181199 2.926983 43 H 4.459048 5.692702 6.154849 5.497871 4.180013 21 22 23 24 25 21 C 0.000000 22 C 1.380478 0.000000 23 C 3.784796 2.420082 0.000000 24 C 3.523923 2.221659 1.406577 0.000000 25 C 4.803784 3.604213 2.556183 1.470512 0.000000 26 C 6.019613 4.726498 3.019112 2.506538 1.400869 27 C 7.218818 5.984405 4.403908 3.775136 2.420088 28 C 7.413896 6.329515 5.216982 4.262124 2.791839 29 C 6.472126 5.549153 4.972088 3.755066 2.420659 30 C 5.105907 4.165428 3.797638 2.476943 1.401710 31 C 8.794112 7.743625 6.621223 5.691743 4.221482 32 H 6.597240 7.805279 9.841415 10.005307 11.351201 33 H 4.646867 5.270832 6.601775 7.212089 8.657033 34 H 3.873750 4.588661 6.223680 6.567162 7.935883 35 H 6.006118 7.062199 9.144456 8.882769 9.917983 36 H 1.085382 2.089605 4.455046 3.865746 4.925955 37 H 4.831460 3.483371 1.081877 2.241045 2.943730 38 H 6.202199 4.841193 2.712779 2.746689 2.167491 39 H 8.153320 6.872542 5.057011 4.651500 3.403729 40 H 6.954829 6.192307 5.918074 4.623321 3.404980 41 H 4.477692 3.778854 4.072939 2.667585 2.149591 42 H 2.693084 3.887406 6.086577 5.898794 7.095159 43 H 2.770398 3.485309 5.203952 5.383282 6.698569 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.409256 1.400730 0.000000 29 C 2.792241 2.429477 1.401632 0.000000 30 C 2.418065 2.790964 2.408386 1.384504 0.000000 31 C 3.715418 2.449482 1.429644 2.451141 3.715170 32 H 12.486386 13.737999 13.958399 12.959234 11.629296 33 H 9.505532 10.857293 11.416557 10.728608 9.360025 34 H 8.931877 10.213602 10.598805 9.782093 8.438360 35 H 11.156108 12.183043 12.103261 10.977383 9.832612 36 H 6.252321 7.325305 7.314376 6.223638 4.923786 37 H 2.884767 4.218064 5.266915 5.308282 4.320069 38 H 1.084414 2.128827 3.384339 3.876530 3.409021 39 H 2.147233 1.084309 2.158322 3.411488 3.875260 40 H 3.876711 3.411283 2.158923 1.084485 2.147305 41 H 3.397117 3.875022 3.394841 2.145355 1.084120 42 H 8.298886 9.450054 9.559360 8.540543 7.252573 43 H 7.707295 8.958135 9.315654 8.506669 7.181177 31 32 33 34 35 31 C 0.000000 32 H 15.319158 0.000000 33 H 12.835265 4.164518 0.000000 34 H 11.985105 5.224199 3.852965 0.000000 35 H 13.310535 6.125887 7.329099 4.260314 0.000000 36 H 8.632148 6.782063 5.425583 4.510883 5.821686 37 H 6.598336 10.680184 7.210114 6.971149 10.071734 38 H 4.576393 12.485611 9.234044 8.839984 11.429006 39 H 2.672326 14.622222 11.573173 11.021405 13.145290 40 H 2.674140 13.303654 11.359568 10.304836 11.104576 41 H 4.593550 10.883170 8.934600 7.896763 8.980717 42 H 10.883263 4.586999 3.829176 4.541875 6.135823 43 H 10.690558 5.131922 2.758034 4.519896 7.237938 36 37 38 39 40 36 H 0.000000 37 H 5.533745 0.000000 38 H 6.607439 2.210860 0.000000 39 H 8.326203 4.658785 2.450504 0.000000 40 H 6.548391 6.334016 4.960962 4.306128 0.000000 41 H 4.115403 4.805418 4.303242 4.959329 2.478160 42 H 2.668308 7.060355 8.472124 10.383421 8.878901 43 H 3.314682 6.031612 7.669707 9.780256 9.038852 41 42 43 41 H 0.000000 42 H 6.512857 0.000000 43 H 6.669080 1.782824 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167555 0.0585085 0.0553849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6550391274 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= 0.000295 -0.000153 0.000073 Rot= 1.000000 0.000002 -0.000001 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2900 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2920 855. Error on total polarization charges = 0.01019 SCF Done: E(RPBE1PBE) = -1753.10334361 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000786 0.000000584 -0.000002037 2 9 -0.000002408 -0.000000259 0.000001174 3 9 -0.000000892 0.000000474 -0.000001354 4 8 0.000000246 0.000001567 0.000000566 5 1 -0.000001386 -0.000000406 0.000001278 6 7 -0.000000664 -0.000000491 0.000000743 7 7 -0.000002478 0.000000882 0.000000774 8 7 0.000000498 0.000001597 -0.000000349 9 7 -0.000000835 0.000000437 0.000003711 10 7 0.000002310 0.000000698 0.000000083 11 6 -0.000001858 -0.000003754 0.000000132 12 6 -0.000002563 -0.000001004 -0.000002933 13 6 0.000003304 0.000001043 -0.000002155 14 6 -0.000003433 -0.000003838 -0.000000575 15 6 -0.000002050 0.000003830 -0.000004024 16 6 -0.000001386 -0.000002298 0.000000924 17 6 0.000000390 0.000000279 0.000001784 18 6 -0.000002011 0.000000835 -0.000000771 19 6 -0.000001299 -0.000002540 -0.000001125 20 6 -0.000000313 -0.000001161 0.000002832 21 6 0.000000653 0.000000775 0.000003132 22 6 0.000001313 -0.000001703 -0.000003888 23 6 -0.000000935 -0.000000624 0.000003472 24 6 0.000002033 0.000001513 -0.000003825 25 6 0.000001349 -0.000000863 0.000000757 26 6 0.000000762 0.000001023 0.000002188 27 6 0.000002294 -0.000000924 -0.000001157 28 6 0.000001229 0.000001637 0.000001202 29 6 0.000001952 -0.000000291 -0.000000834 30 6 0.000001143 0.000002247 0.000001295 31 6 0.000003094 0.000000790 0.000000595 32 1 -0.000001862 -0.000000479 -0.000000430 33 1 -0.000000781 -0.000000768 -0.000001393 34 1 -0.000000402 0.000000138 -0.000000448 35 1 -0.000000310 0.000000195 0.000000605 36 1 -0.000000293 -0.000000655 -0.000000245 37 1 0.000001007 0.000000746 0.000000530 38 1 0.000001390 0.000000382 0.000000186 39 1 0.000001927 0.000000642 0.000000732 40 1 0.000001694 0.000000818 0.000000276 41 1 0.000001139 0.000000103 0.000000162 42 1 -0.000001430 -0.000000464 -0.000000516 43 1 -0.000000924 -0.000000713 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004024 RMS 0.000001623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002919 RMS 0.000000785 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.38D-09 DEPred=-1.15D-09 R= 1.20D+00 Trust test= 1.20D+00 RLast= 8.09D-04 DXMaxT set to 1.43D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00070 0.00280 0.00400 0.00678 0.01128 Eigenvalues --- 0.01208 0.01477 0.01550 0.01704 0.01796 Eigenvalues --- 0.01826 0.01889 0.02042 0.02075 0.02077 Eigenvalues --- 0.02104 0.02138 0.02142 0.02167 0.02179 Eigenvalues --- 0.02182 0.02209 0.02215 0.02220 0.02249 Eigenvalues --- 0.02293 0.02328 0.02413 0.02472 0.02499 Eigenvalues --- 0.02544 0.03376 0.03712 0.04834 0.05148 Eigenvalues --- 0.05509 0.06362 0.06660 0.07266 0.07359 Eigenvalues --- 0.07706 0.08498 0.09483 0.11754 0.12743 Eigenvalues --- 0.14885 0.15705 0.15911 0.15981 0.15985 Eigenvalues --- 0.16002 0.16007 0.16013 0.16026 0.16085 Eigenvalues --- 0.16228 0.16670 0.19684 0.21920 0.22055 Eigenvalues --- 0.22422 0.23005 0.23386 0.23656 0.23823 Eigenvalues --- 0.23848 0.24001 0.24389 0.24942 0.24979 Eigenvalues --- 0.25047 0.25191 0.25554 0.25866 0.26630 Eigenvalues --- 0.27865 0.28227 0.32369 0.32987 0.34375 Eigenvalues --- 0.34700 0.34961 0.34975 0.35269 0.35321 Eigenvalues --- 0.35370 0.35393 0.35446 0.35535 0.35768 Eigenvalues --- 0.35830 0.35902 0.36494 0.38671 0.40273 Eigenvalues --- 0.40437 0.40762 0.41549 0.41818 0.42478 Eigenvalues --- 0.43288 0.44378 0.45327 0.45665 0.46495 Eigenvalues --- 0.46601 0.46722 0.47064 0.47582 0.48763 Eigenvalues --- 0.49327 0.51375 0.51656 0.52378 0.52691 Eigenvalues --- 0.53951 0.54440 0.55578 0.56640 0.57373 Eigenvalues --- 0.60703 0.66375 1.26958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.29630974D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.19355 -0.19355 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019225 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 3.34334 -0.00000 -0.00000 0.00000 -0.00000 3.34334 R2 3.17570 0.00000 -0.00000 0.00000 0.00000 3.17571 R3 2.54586 0.00000 0.00000 0.00000 0.00000 2.54587 R4 2.59649 -0.00000 -0.00000 -0.00000 -0.00001 2.59648 R5 1.82652 0.00000 0.00000 0.00000 0.00001 1.82652 R6 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65755 R7 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R8 2.49474 -0.00000 0.00000 -0.00000 -0.00000 2.49474 R9 2.55210 -0.00000 -0.00000 -0.00000 -0.00000 2.55210 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.54307 0.00000 -0.00000 0.00000 0.00000 2.54307 R12 2.72198 -0.00000 0.00000 -0.00000 -0.00000 2.72197 R13 2.53622 0.00000 0.00000 0.00000 0.00001 2.53622 R14 2.52403 -0.00000 -0.00000 -0.00000 -0.00000 2.52402 R15 2.19596 -0.00000 -0.00000 -0.00000 -0.00000 2.19596 R16 2.04429 -0.00000 0.00000 0.00000 0.00000 2.04429 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92605 0.00000 0.00000 0.00001 0.00001 2.92607 R19 2.05568 -0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06481 -0.00000 0.00000 0.00000 0.00000 2.06481 R21 2.95059 0.00000 -0.00000 -0.00000 -0.00001 2.95058 R22 2.79279 0.00000 -0.00000 0.00000 0.00000 2.79279 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63745 -0.00000 0.00000 -0.00000 -0.00000 2.63745 R25 2.62005 -0.00000 0.00000 0.00000 0.00000 2.62005 R26 2.04789 -0.00000 0.00000 -0.00000 -0.00000 2.04789 R27 2.63741 -0.00000 -0.00000 -0.00000 -0.00001 2.63740 R28 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R29 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R30 2.58859 -0.00000 0.00000 0.00000 0.00000 2.58859 R31 2.60873 -0.00000 0.00000 -0.00000 -0.00000 2.60872 R32 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R33 2.65805 -0.00000 0.00000 0.00000 0.00000 2.65805 R34 2.04445 -0.00000 0.00000 -0.00000 0.00000 2.04445 R35 2.77886 0.00000 -0.00000 -0.00000 -0.00000 2.77886 R36 2.64726 0.00000 -0.00000 -0.00000 -0.00000 2.64726 R37 2.64885 0.00000 -0.00000 -0.00000 -0.00000 2.64885 R38 2.61846 -0.00000 -0.00000 -0.00000 -0.00000 2.61846 R39 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64700 0.00000 -0.00000 0.00000 -0.00000 2.64700 R41 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R42 2.64870 0.00000 -0.00000 -0.00000 -0.00000 2.64870 R43 2.70164 -0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61633 -0.00000 0.00000 0.00000 0.00000 2.61633 R45 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55441 -0.00000 0.00000 0.00000 0.00000 1.55441 A2 1.90758 0.00000 -0.00000 -0.00001 -0.00001 1.90757 A3 1.78744 -0.00000 -0.00000 -0.00000 -0.00000 1.78743 A4 1.78575 -0.00000 -0.00000 -0.00000 -0.00000 1.78574 A5 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A6 2.11313 -0.00000 0.00000 0.00000 0.00000 2.11313 A7 2.25312 0.00000 -0.00000 -0.00000 -0.00001 2.25311 A8 1.95703 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A9 2.01029 0.00000 0.00000 0.00000 0.00000 2.01029 A10 2.15150 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A11 2.12138 -0.00000 0.00000 -0.00000 -0.00000 2.12138 A12 1.92510 0.00000 -0.00000 -0.00000 -0.00000 1.92510 A13 2.21697 -0.00000 -0.00000 -0.00000 -0.00001 2.21697 A14 2.14111 0.00000 0.00000 0.00001 0.00001 2.14112 A15 1.95331 0.00000 -0.00000 0.00000 0.00000 1.95331 A16 1.87900 0.00000 0.00000 0.00001 0.00001 1.87901 A17 1.90905 -0.00000 -0.00000 -0.00001 -0.00001 1.90904 A18 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A19 1.88529 -0.00000 0.00000 -0.00000 -0.00000 1.88529 A20 1.91457 0.00000 0.00000 0.00000 0.00000 1.91457 A21 1.83684 0.00000 -0.00000 -0.00000 -0.00001 1.83683 A22 1.95725 0.00000 -0.00000 -0.00000 -0.00001 1.95725 A23 1.95678 -0.00000 0.00000 -0.00000 -0.00000 1.95678 A24 1.93417 -0.00000 -0.00000 -0.00001 -0.00001 1.93416 A25 1.93472 -0.00000 -0.00001 -0.00003 -0.00003 1.93468 A26 1.84622 0.00000 0.00001 0.00005 0.00005 1.84627 A27 2.09313 -0.00000 -0.00000 -0.00001 -0.00001 2.09313 A28 2.12934 0.00000 0.00000 0.00000 0.00000 2.12934 A29 2.05943 0.00000 -0.00000 0.00000 0.00000 2.05943 A30 2.07166 -0.00000 -0.00000 -0.00000 -0.00000 2.07166 A31 2.13935 0.00000 -0.00000 -0.00001 -0.00001 2.13934 A32 2.07074 0.00000 0.00000 0.00001 0.00001 2.07074 A33 2.06340 -0.00000 -0.00000 -0.00000 -0.00000 2.06340 A34 2.08991 -0.00000 -0.00000 -0.00000 -0.00000 2.08991 A35 2.12881 0.00000 0.00000 0.00000 0.00000 2.12882 A36 2.08269 -0.00000 -0.00000 -0.00001 -0.00001 2.08268 A37 2.05833 0.00000 0.00000 0.00001 0.00001 2.05834 A38 2.14097 -0.00000 -0.00000 -0.00000 -0.00000 2.14097 A39 2.06456 0.00000 0.00000 0.00001 0.00001 2.06457 A40 2.04282 0.00000 0.00000 0.00001 0.00001 2.04283 A41 2.08441 -0.00000 0.00000 0.00000 0.00000 2.08441 A42 2.15538 -0.00000 -0.00000 -0.00001 -0.00001 2.15537 A43 2.22795 -0.00000 0.00000 -0.00001 -0.00001 2.22795 A44 2.04211 0.00000 0.00000 0.00001 0.00001 2.04212 A45 2.01311 0.00000 -0.00000 -0.00000 -0.00000 2.01310 A46 1.96806 -0.00000 0.00000 -0.00000 -0.00000 1.96805 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12349 0.00000 -0.00000 -0.00000 -0.00000 2.12348 A49 1.95058 -0.00000 -0.00000 -0.00000 -0.00000 1.95057 A50 2.09873 0.00000 -0.00000 0.00001 0.00000 2.09874 A51 2.23386 -0.00000 0.00000 -0.00000 -0.00000 2.23386 A52 1.99467 0.00000 -0.00000 0.00000 0.00000 1.99468 A53 2.10076 0.00000 -0.00000 0.00000 -0.00000 2.10076 A54 2.18771 -0.00000 0.00000 -0.00001 -0.00000 2.18771 A55 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A56 2.07956 0.00000 0.00000 0.00000 0.00000 2.07957 A57 2.08156 -0.00000 -0.00000 0.00000 -0.00000 2.08156 A58 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A59 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A60 2.06898 0.00000 -0.00000 0.00000 0.00000 2.06898 A61 2.08893 -0.00000 0.00000 0.00000 0.00000 2.08893 A62 2.09919 0.00000 -0.00000 0.00000 0.00000 2.09919 A63 2.09507 -0.00000 -0.00000 -0.00000 -0.00000 2.09506 A64 2.09805 -0.00000 -0.00000 -0.00000 -0.00000 2.09805 A65 2.09194 0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.09319 -0.00000 -0.00000 -0.00000 -0.00000 2.09319 A67 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A68 2.09448 -0.00000 -0.00000 -0.00000 -0.00000 2.09448 A69 2.10075 -0.00000 -0.00000 -0.00000 -0.00000 2.10075 A70 2.10552 -0.00000 0.00000 -0.00000 -0.00000 2.10552 A71 2.07964 -0.00000 0.00000 0.00000 0.00000 2.07965 A72 2.09802 0.00000 -0.00000 0.00000 0.00000 2.09802 A73 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00622 0.00000 0.00000 -0.00001 -0.00001 -0.00623 D2 3.08064 -0.00000 0.00001 -0.00002 -0.00001 3.08062 D3 0.00176 -0.00000 0.00000 -0.00000 0.00000 0.00176 D4 3.13759 0.00000 0.00000 0.00000 0.00001 3.13760 D5 -2.86433 -0.00000 -0.00002 -0.00011 -0.00013 -2.86446 D6 -0.75996 -0.00000 -0.00002 -0.00013 -0.00015 -0.76012 D7 1.31409 0.00000 -0.00001 -0.00007 -0.00009 1.31400 D8 0.00211 0.00000 -0.00000 0.00001 0.00001 0.00211 D9 3.13607 0.00000 -0.00000 0.00000 0.00000 3.13608 D10 -0.00500 -0.00000 0.00000 -0.00002 -0.00002 -0.00502 D11 3.13810 0.00000 -0.00000 0.00000 -0.00000 3.13810 D12 -0.00465 -0.00000 0.00000 -0.00002 -0.00002 -0.00467 D13 -3.10803 -0.00000 0.00001 0.00000 0.00001 -3.10802 D14 0.00156 0.00000 -0.00000 0.00001 0.00000 0.00157 D15 -3.13255 0.00000 -0.00000 0.00001 0.00001 -3.13254 D16 0.00640 0.00000 -0.00000 0.00003 0.00002 0.00643 D17 -3.13661 0.00000 0.00000 0.00001 0.00001 -3.13661 D18 3.10582 0.00000 -0.00001 0.00001 -0.00000 3.10582 D19 -0.03720 -0.00000 -0.00000 -0.00001 -0.00002 -0.03722 D20 1.78165 -0.00000 -0.00001 -0.00006 -0.00007 1.78158 D21 -0.33354 0.00000 -0.00002 -0.00006 -0.00007 -0.33361 D22 -2.41292 -0.00000 -0.00002 -0.00006 -0.00008 -2.41300 D23 -1.31361 -0.00000 -0.00001 -0.00003 -0.00004 -1.31365 D24 2.85439 0.00000 -0.00001 -0.00003 -0.00005 2.85435 D25 0.77501 -0.00000 -0.00001 -0.00004 -0.00005 0.77496 D26 0.00910 0.00000 -0.00000 0.00001 0.00001 0.00911 D27 -3.08013 0.00000 -0.00001 0.00002 0.00002 -3.08012 D28 -0.00787 -0.00000 0.00000 -0.00001 -0.00001 -0.00787 D29 -3.14027 -0.00000 0.00000 -0.00002 -0.00002 -3.14029 D30 1.14874 0.00000 -0.00000 -0.00005 -0.00006 1.14868 D31 -0.97074 0.00000 -0.00000 -0.00004 -0.00004 -0.97078 D32 -3.01523 -0.00000 -0.00000 -0.00008 -0.00008 -3.01531 D33 -3.04466 0.00000 -0.00000 -0.00004 -0.00005 -3.04470 D34 1.11905 0.00000 0.00000 -0.00003 -0.00003 1.11902 D35 -0.92544 -0.00000 -0.00000 -0.00007 -0.00007 -0.92551 D36 -0.95377 0.00000 -0.00000 -0.00004 -0.00004 -0.95381 D37 -3.07325 0.00000 0.00000 -0.00003 -0.00003 -3.07328 D38 1.16545 -0.00000 -0.00000 -0.00007 -0.00007 1.16538 D39 -0.04164 -0.00000 -0.00001 -0.00005 -0.00006 -0.04170 D40 -3.12769 -0.00000 -0.00001 -0.00005 -0.00005 -3.12775 D41 2.00536 0.00000 -0.00001 -0.00007 -0.00008 2.00529 D42 -1.08069 0.00000 -0.00001 -0.00006 -0.00007 -1.08076 D43 -2.17975 -0.00000 -0.00001 -0.00008 -0.00009 -2.17984 D44 1.01738 -0.00000 -0.00001 -0.00007 -0.00008 1.01730 D45 0.10097 -0.00000 0.00001 0.00010 0.00012 0.10109 D46 -3.03386 -0.00000 0.00001 0.00006 0.00007 -3.03379 D47 -1.94609 0.00000 0.00002 0.00013 0.00015 -1.94595 D48 1.20226 -0.00000 0.00001 0.00009 0.00010 1.20236 D49 2.23938 0.00000 0.00002 0.00013 0.00014 2.23952 D50 -0.89545 0.00000 0.00001 0.00009 0.00010 -0.89535 D51 -3.10995 0.00000 -0.00000 0.00000 -0.00000 -3.10995 D52 -0.02686 -0.00000 -0.00000 -0.00000 -0.00000 -0.02687 D53 -0.02169 0.00000 -0.00000 -0.00000 -0.00001 -0.02170 D54 3.06139 -0.00000 -0.00000 -0.00001 -0.00001 3.06138 D55 0.05238 0.00000 0.00000 0.00001 0.00001 0.05239 D56 -3.12614 -0.00000 0.00001 -0.00002 -0.00001 -3.12615 D57 -3.03470 0.00000 0.00000 0.00002 0.00002 -3.03468 D58 0.06997 -0.00000 0.00001 -0.00001 -0.00000 0.06997 D59 3.13776 0.00000 -0.00000 0.00001 0.00000 3.13776 D60 -0.05348 0.00000 -0.00000 0.00002 0.00002 -0.05346 D61 0.05234 0.00000 -0.00000 0.00001 0.00001 0.05235 D62 -3.13890 0.00000 -0.00000 0.00002 0.00002 -3.13887 D63 -3.10806 -0.00000 0.00000 -0.00001 -0.00000 -3.10807 D64 0.08444 -0.00000 0.00000 -0.00001 -0.00001 0.08443 D65 0.08391 -0.00000 0.00000 -0.00002 -0.00002 0.08389 D66 -3.00677 -0.00000 0.00000 -0.00003 -0.00003 -3.00679 D67 -0.03628 0.00000 0.00000 0.00001 0.00001 -0.03627 D68 3.05188 0.00000 0.00000 0.00001 0.00002 3.05189 D69 3.06343 -0.00000 -0.00000 -0.00002 -0.00002 3.06341 D70 -0.04041 0.00000 -0.00000 0.00001 0.00000 -0.04040 D71 0.08256 -0.00000 -0.00001 -0.00005 -0.00006 0.08250 D72 -3.11834 -0.00000 -0.00000 -0.00007 -0.00007 -3.11841 D73 -3.06570 -0.00000 -0.00000 -0.00001 -0.00002 -3.06572 D74 0.01659 -0.00000 0.00000 -0.00003 -0.00002 0.01656 D75 0.00304 0.00000 -0.00000 0.00001 0.00000 0.00305 D76 3.13492 0.00000 -0.00000 0.00002 0.00001 3.13493 D77 -3.13223 -0.00000 -0.00001 0.00000 -0.00000 -3.13223 D78 -0.00035 -0.00000 -0.00000 0.00001 0.00001 -0.00035 D79 -3.09272 -0.00000 -0.00007 0.00009 0.00002 -3.09270 D80 0.04970 -0.00000 -0.00007 0.00008 0.00001 0.04971 D81 0.05914 -0.00000 -0.00007 0.00008 0.00001 0.05915 D82 -3.08163 -0.00000 -0.00007 0.00007 0.00000 -3.08163 D83 -3.13859 0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D84 0.00726 0.00000 -0.00001 0.00000 -0.00000 0.00726 D85 0.00218 0.00000 -0.00000 0.00000 -0.00000 0.00218 D86 -3.13515 0.00000 -0.00001 0.00001 0.00000 -3.13515 D87 3.13884 -0.00000 0.00000 0.00000 0.00000 3.13884 D88 -0.00151 -0.00000 -0.00000 0.00000 0.00000 -0.00151 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D91 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D93 3.13672 0.00000 0.00001 -0.00001 -0.00000 3.13672 D94 -0.00361 0.00000 0.00000 -0.00000 0.00000 -0.00361 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14084 0.00000 -0.00000 0.00000 0.00000 3.14085 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00201 0.00000 0.00000 -0.00000 0.00000 -0.00201 D99 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D102 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D103 0.00025 0.00000 -0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 -0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 -0.00000 0.00000 0.00000 -3.14065 D106 -0.00032 0.00000 -0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000807 0.000006 NO RMS Displacement 0.000192 0.000004 NO Predicted change in Energy=-6.017292D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200541 5.357610 7.722593 2 9 0 -0.349425 7.418464 1.468100 3 9 0 2.951344 10.149363 4.814364 4 8 0 2.728683 5.925811 5.047690 5 1 0 1.784130 5.732452 4.979445 6 7 0 5.158725 6.087680 1.633225 7 7 0 4.906148 8.149708 2.526213 8 7 0 4.745544 7.199038 3.471898 9 7 0 1.882141 7.728176 8.746205 10 7 0 -0.104378 9.145858 15.943060 11 6 0 5.152366 7.433010 1.445495 12 6 0 4.894463 5.979773 2.922156 13 6 0 4.413177 7.549064 4.829022 14 6 0 2.913076 7.317256 5.134848 15 6 0 2.013749 8.094624 4.122513 16 6 0 1.193512 7.391241 3.235195 17 6 0 0.434101 8.105987 2.321556 18 6 0 0.418020 9.501451 2.305139 19 6 0 1.256929 10.200165 3.159022 20 6 0 2.044520 9.486421 4.023132 21 6 0 2.561318 7.842522 6.470699 22 6 0 2.205384 7.122086 7.593196 23 6 0 1.769928 5.505040 9.340294 24 6 0 1.643150 6.851895 9.725486 25 6 0 1.270984 7.321217 11.068479 26 6 0 1.071161 6.427707 12.128736 27 6 0 0.717362 6.892805 13.385113 28 6 0 0.559128 8.268436 13.596404 29 6 0 0.758653 9.171300 12.543029 30 6 0 1.111707 8.695864 11.291563 31 6 0 0.193264 8.752287 14.890977 32 1 0 5.340782 7.899499 0.487808 33 1 0 4.803433 5.067346 3.493360 34 1 0 1.167810 6.308493 3.197876 35 1 0 -0.297000 9.996353 1.647266 36 1 0 2.575106 8.920599 6.595654 37 1 0 1.620184 4.621949 9.947077 38 1 0 1.193160 5.359533 11.987041 39 1 0 0.564384 6.196973 14.202513 40 1 0 0.635761 10.235712 12.710458 41 1 0 1.267433 9.385795 10.469942 42 1 0 4.667104 8.597247 4.971116 43 1 0 4.997441 6.932190 5.516037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061737 0.000000 3 F 5.655298 5.436025 0.000000 4 O 2.785120 4.951386 4.235848 0.000000 5 H 2.799779 4.441197 4.571514 0.966553 0.000000 6 N 6.809131 5.669036 5.611546 4.194029 4.765634 7 N 6.489876 5.410672 3.613242 4.005611 4.648492 8 N 5.285481 5.479239 3.704832 2.858663 3.632292 9 N 2.601682 7.618833 4.739695 4.200496 4.263919 10 N 9.340212 14.579725 11.584141 11.709142 11.636952 11 C 7.240340 5.501857 4.855137 4.595835 5.169692 12 C 5.539720 5.628719 4.974097 3.035031 3.737349 13 C 4.250998 5.830543 2.983073 2.349529 3.199156 14 C 3.323303 4.909093 2.850439 1.406313 1.951992 15 C 4.526225 3.617691 2.362138 2.463906 2.523275 16 C 5.028569 2.346064 3.631940 2.790945 2.478471 17 C 6.312296 1.347215 4.089742 4.177329 3.810593 18 C 7.049653 2.372434 3.624049 5.064183 4.819079 19 C 6.720634 3.630076 2.369342 4.899309 4.853076 20 C 5.545938 4.066400 1.373998 3.767723 3.882605 21 C 2.805742 5.803296 2.866545 2.393062 2.698195 22 C 1.769221 6.643169 4.176454 2.860859 2.990022 23 C 1.680512 8.374025 6.591625 4.418451 4.366798 24 C 2.560303 8.513271 6.058365 4.890581 4.878312 25 C 3.989334 9.736655 7.066539 6.349956 6.313781 26 C 4.672762 10.800409 8.419374 7.289753 7.218315 27 C 6.051511 11.976208 9.436820 8.630939 8.552173 28 C 6.757870 12.191951 9.294342 9.125534 9.065529 29 C 6.313468 11.267400 8.093006 8.402042 8.371683 30 C 5.006700 10.013345 6.888471 7.019526 7.005483 31 C 8.181609 13.499896 10.540253 10.550242 10.482782 32 H 8.286400 5.794034 5.430506 5.613469 6.125412 33 H 4.974506 6.015096 5.567960 2.730841 3.430307 34 H 4.737487 2.554635 4.532804 2.450425 1.971209 35 H 8.041471 2.584639 4.539347 6.106304 5.797876 36 H 3.755686 6.091067 2.196454 3.374690 3.660882 37 H 2.413781 9.142916 7.659571 5.189684 5.092884 38 H 4.381819 10.828983 8.802327 7.129733 7.042351 39 H 6.735793 12.825458 10.462137 9.411084 9.314964 40 H 7.150050 11.631771 8.229075 9.037343 9.020347 41 H 4.964362 9.355093 5.950139 6.596025 6.615092 42 H 4.914245 6.231069 2.318937 3.301501 4.064316 43 H 3.894976 6.723930 3.876732 2.525750 3.471696 6 7 8 9 10 6 N 0.000000 7 N 2.261235 0.000000 8 N 2.187820 1.350514 0.000000 9 N 8.001357 6.928969 6.024730 0.000000 10 N 15.550694 14.356513 13.521898 7.599395 0.000000 11 C 1.358380 1.319936 2.080038 8.005115 15.516011 12 C 1.320160 2.205794 1.345734 6.786055 14.302323 13 C 3.592298 2.430375 1.440407 4.667177 12.102888 14 C 4.337761 3.386783 2.477361 3.778039 11.369531 15 C 4.485004 3.304116 2.947554 4.640057 12.054745 16 C 4.470850 3.855074 3.565095 5.564078 12.893914 17 C 5.183574 4.476941 4.553502 6.596641 13.671746 18 C 5.880441 4.692481 5.038838 6.839260 13.652554 19 C 5.870657 4.233394 4.612492 6.141517 12.899470 20 C 5.192434 3.495209 3.582109 5.042341 12.116865 21 C 5.764300 4.599083 3.765332 2.377453 9.926240 22 C 6.731529 5.833049 4.841842 1.342110 8.896678 23 C 8.439333 7.953732 6.794262 2.303881 7.769497 24 C 8.855958 8.010057 6.989472 1.335656 6.853783 25 C 10.279113 9.320469 8.354372 2.435588 5.383537 26 C 11.268521 10.482408 9.435936 3.713547 4.829006 27 C 12.588916 11.706471 10.704759 4.855309 3.506365 28 C 13.001140 11.893688 11.007966 5.056350 2.591699 29 C 12.161133 10.889535 10.102996 4.214345 3.507946 30 C 10.791871 9.566998 8.751709 2.829989 4.828849 31 C 14.405690 13.246198 12.390770 6.454404 1.162053 32 H 2.151236 2.099192 3.122459 8.955036 16.433746 33 H 2.151143 3.232164 2.132587 6.573153 13.989850 34 H 4.292353 4.220946 3.697072 5.771458 13.119025 35 H 6.711398 5.590653 6.048264 7.764549 14.322366 36 H 6.271062 4.752724 4.175215 2.554788 9.726478 37 H 9.153676 8.849400 7.637880 3.340563 7.706599 38 H 11.111139 10.539385 9.408021 4.072859 5.627606 39 H 13.383084 12.609524 11.559945 5.818279 3.488935 40 H 12.663667 11.238615 10.557589 4.853504 3.490745 41 H 10.203298 8.824455 8.114911 2.469177 5.647517 42 H 4.204894 2.496996 2.051535 4.771016 11.977127 43 H 3.976864 3.229510 2.076816 4.557704 11.817431 11 12 13 14 15 11 C 0.000000 12 C 2.087808 0.000000 13 C 3.465274 2.516038 0.000000 14 C 4.317309 3.257417 1.548409 0.000000 15 C 4.177928 3.769876 2.560088 1.561382 0.000000 16 C 4.344802 3.973321 3.596031 2.563408 1.398166 17 C 4.845865 4.977584 4.736095 3.831713 2.395592 18 C 5.237507 5.729003 5.113031 4.359274 2.797921 19 C 5.076195 5.576690 4.447374 3.867541 2.436061 20 C 4.529837 4.650904 3.164387 2.587582 1.395680 21 C 5.668678 4.637408 2.492109 1.477882 2.424328 22 C 6.824633 5.509504 3.563330 2.565617 3.609459 23 C 8.802603 7.154061 5.613945 4.719819 5.830149 24 C 9.011690 7.590581 5.668726 4.785731 5.751089 25 C 10.376871 9.016188 6.989715 6.156659 7.028250 26 C 11.480354 9.978948 8.106315 7.286866 8.232053 27 C 12.748160 11.302887 9.343255 8.547993 9.429780 28 C 13.016926 11.746177 9.604071 8.834236 9.586487 29 C 12.061577 10.947691 8.688676 7.934743 8.581351 30 C 10.717593 9.577753 7.347060 6.561297 7.250548 31 C 14.391462 13.154496 10.977174 10.229307 10.941046 32 H 1.081794 3.132188 4.453021 5.275202 4.931360 33 H 3.148313 1.080316 2.845210 3.366011 4.164443 34 H 4.495784 3.751270 3.838238 2.795608 2.181933 35 H 6.025532 6.686520 6.188583 5.444757 3.883681 36 H 5.948053 5.246185 2.894927 2.195196 2.667168 37 H 9.625761 7.868551 6.524056 5.665138 6.792637 38 H 11.449839 9.811038 8.148607 7.330984 8.366892 39 H 13.613188 12.084834 10.222705 9.433659 10.358964 40 H 12.456093 11.491754 9.143521 8.431691 8.957450 41 H 10.017321 9.040210 6.714854 5.954008 6.520273 42 H 3.744454 3.331831 1.087822 2.177568 2.830734 43 H 4.104161 2.765126 1.092651 2.153638 3.492217 16 17 18 19 20 16 C 0.000000 17 C 1.386471 0.000000 18 C 2.432977 1.395653 0.000000 19 C 2.810672 2.400829 1.386033 0.000000 20 C 2.394752 2.719266 2.365846 1.369823 0.000000 21 C 3.541615 4.670102 4.969674 4.269322 2.993337 22 C 4.482020 5.647627 6.067915 5.480514 4.285010 23 C 6.415781 7.603423 8.203192 7.779170 6.648233 24 C 6.528166 7.606098 7.973872 7.380957 6.294336 25 C 7.833980 8.821842 9.070672 8.417128 7.411031 26 C 8.946421 9.970118 10.313950 9.732509 8.718026 27 C 10.173298 11.133478 11.386855 10.761166 9.804840 28 C 10.417608 11.276711 11.359265 10.637548 9.764087 29 C 9.486489 10.281961 10.248874 9.453381 8.622145 30 C 8.161728 9.014884 9.049088 8.271773 7.370564 31 C 11.777529 12.588329 12.610118 11.868719 11.048807 32 H 5.000631 5.242212 5.486578 5.395026 5.087454 33 H 4.301009 5.449544 6.348623 6.247824 5.236457 34 H 1.083697 2.130082 3.399139 3.892887 3.398367 35 H 3.395549 2.136038 1.090403 2.177532 3.374535 36 H 3.942134 4.849269 4.837244 3.896835 2.686921 37 H 7.273266 8.467224 9.146253 8.793528 7.676996 38 H 8.984578 10.076744 10.559145 10.068252 9.009986 39 H 11.050075 12.034054 12.348624 11.767067 10.799586 40 H 9.908719 10.606869 10.433466 9.571679 8.832648 41 H 7.505016 8.290268 8.209682 7.356144 6.494255 42 H 4.066168 5.017950 5.097032 4.181187 2.926987 43 H 4.459019 5.692678 6.154841 5.497873 4.180024 21 22 23 24 25 21 C 0.000000 22 C 1.380477 0.000000 23 C 3.784798 2.420085 0.000000 24 C 3.523920 2.221659 1.406578 0.000000 25 C 4.803780 3.604213 2.556182 1.470510 0.000000 26 C 6.019606 4.726495 3.019106 2.506535 1.400869 27 C 7.218813 5.984403 4.403901 3.775133 2.420088 28 C 7.413895 6.329517 5.216978 4.262124 2.791839 29 C 6.472128 5.549157 4.972086 3.755066 2.420658 30 C 5.105908 4.165432 3.797639 2.476944 1.401710 31 C 8.794113 7.743628 6.621220 5.691744 4.221484 32 H 6.597246 7.805231 9.841288 10.005232 11.351136 33 H 4.646852 5.270718 6.601543 7.211893 8.656822 34 H 3.873820 4.588828 6.223937 6.567414 7.936161 35 H 6.006203 7.062395 9.144767 8.883099 9.918376 36 H 1.085382 2.089601 4.455042 3.865737 4.925944 37 H 4.831462 3.483375 1.081877 2.241046 2.943727 38 H 6.202186 4.841184 2.712766 2.746682 2.167490 39 H 8.153314 6.872539 5.057003 4.651498 3.403730 40 H 6.954834 6.192314 5.918073 4.623322 3.404980 41 H 4.477697 3.778862 4.072943 2.667588 2.149591 42 H 2.693083 3.887347 6.086468 5.898694 7.095049 43 H 2.770339 3.485144 5.203704 5.383045 6.698316 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.409255 1.400730 0.000000 29 C 2.792240 2.429475 1.401632 0.000000 30 C 2.418065 2.790964 2.408387 1.384504 0.000000 31 C 3.715420 2.449485 1.429646 2.451142 3.715171 32 H 12.486275 13.737901 13.958353 12.959234 11.629291 33 H 9.505270 10.857028 11.416330 10.728429 9.359859 34 H 8.932179 10.213919 10.599116 9.782380 8.438629 35 H 11.156538 12.183514 12.103741 10.977831 9.833016 36 H 6.252308 7.325293 7.314368 6.223634 4.923779 37 H 2.884757 4.218052 5.266905 5.308275 4.320066 38 H 1.084415 2.128829 3.384341 3.876530 3.409021 39 H 2.147233 1.084309 2.158322 3.411487 3.875261 40 H 3.876710 3.411282 2.158922 1.084485 2.147305 41 H 3.397117 3.875023 3.394841 2.145356 1.084120 42 H 8.298749 9.449917 9.559245 8.540456 7.252491 43 H 7.707008 8.957844 9.315390 8.506441 7.180959 31 32 33 34 35 31 C 0.000000 32 H 15.319121 0.000000 33 H 12.835035 4.164514 0.000000 34 H 11.985428 5.223932 3.852988 0.000000 35 H 13.311046 6.125825 7.329229 4.260325 0.000000 36 H 8.632142 6.782138 5.425609 4.510929 5.821752 37 H 6.598328 10.680026 7.209849 6.971427 10.072074 38 H 4.576397 12.485454 9.233746 8.840282 11.429419 39 H 2.672328 14.622097 11.572880 11.021734 13.145779 40 H 2.674138 13.303695 11.359419 10.305113 11.105024 41 H 4.593552 10.883210 8.934483 7.897003 8.981083 42 H 10.883148 4.587020 3.829171 4.541789 6.135781 43 H 10.690292 5.131926 2.757990 4.519839 7.237927 36 37 38 39 40 36 H 0.000000 37 H 5.533742 0.000000 38 H 6.607421 2.210844 0.000000 39 H 8.326190 4.658771 2.450507 0.000000 40 H 6.548390 6.334011 4.960962 4.306127 0.000000 41 H 4.115401 4.805418 4.303241 4.959329 2.478161 42 H 2.668358 7.060234 8.471970 10.383271 8.878835 43 H 3.314671 6.031351 7.669400 9.779949 9.038650 41 42 43 41 H 0.000000 42 H 6.512807 0.000000 43 H 6.668906 1.782828 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167594 0.0585078 0.0553839 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6503854085 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= -0.000111 0.000073 -0.000060 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1753. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2436 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1753. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2988 859. Error on total polarization charges = 0.01019 SCF Done: E(RPBE1PBE) = -1753.10334361 A.U. after 6 cycles NFock= 6 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 0.000000611 -0.000000259 -0.000001162 2 9 -0.000002030 -0.000000357 0.000001405 3 9 -0.000000104 0.000001220 0.000000284 4 8 -0.000002647 0.000000653 0.000001474 5 1 0.000000649 -0.000000427 0.000000670 6 7 -0.000002711 -0.000000695 0.000000932 7 7 -0.000000677 0.000000311 0.000000295 8 7 -0.000002678 0.000001056 0.000000222 9 7 -0.000000369 0.000000150 0.000002176 10 7 0.000002081 0.000001148 0.000001309 11 6 -0.000001153 -0.000002022 -0.000001130 12 6 0.000000190 -0.000001596 -0.000002825 13 6 0.000002373 0.000000006 -0.000001980 14 6 -0.000000360 -0.000002701 -0.000000354 15 6 -0.000003060 0.000003525 -0.000003770 16 6 -0.000001140 -0.000001256 0.000001050 17 6 -0.000000355 -0.000001912 0.000000618 18 6 -0.000002026 0.000002472 0.000000535 19 6 0.000000078 -0.000001707 0.000000179 20 6 -0.000001602 -0.000002280 -0.000000906 21 6 -0.000000143 0.000000307 0.000003123 22 6 0.000000585 -0.000000492 -0.000003049 23 6 -0.000000300 0.000000334 0.000002426 24 6 0.000002478 0.000000700 -0.000003590 25 6 0.000000727 -0.000000814 0.000001417 26 6 0.000000969 0.000000233 0.000001757 27 6 0.000002007 -0.000001197 0.000000012 28 6 0.000001191 0.000001850 0.000001917 29 6 0.000001950 0.000000631 -0.000000955 30 6 0.000000965 0.000002250 0.000001383 31 6 0.000003496 -0.000000195 -0.000001744 32 1 -0.000002009 -0.000000396 -0.000000421 33 1 -0.000000834 -0.000000068 -0.000001146 34 1 -0.000000364 0.000000263 0.000000239 35 1 -0.000000356 -0.000000316 0.000000404 36 1 -0.000000007 -0.000000581 -0.000000743 37 1 0.000000774 0.000000649 0.000000148 38 1 0.000001224 0.000000987 0.000000643 39 1 0.000001969 0.000000809 0.000000384 40 1 0.000001830 0.000000471 0.000000129 41 1 0.000001138 0.000000066 0.000000237 42 1 -0.000001490 -0.000000810 -0.000000658 43 1 -0.000000867 -0.000000010 -0.000000935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003770 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002820 RMS 0.000000679 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -6.36D-10 DEPred=-6.02D-10 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.84D-04 DXMaxT set to 1.43D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00059 0.00243 0.00448 0.00678 0.01132 Eigenvalues --- 0.01212 0.01505 0.01552 0.01711 0.01796 Eigenvalues --- 0.01834 0.01902 0.02045 0.02074 0.02076 Eigenvalues --- 0.02078 0.02137 0.02138 0.02144 0.02178 Eigenvalues --- 0.02180 0.02182 0.02209 0.02215 0.02243 Eigenvalues --- 0.02288 0.02316 0.02402 0.02472 0.02500 Eigenvalues --- 0.02542 0.03632 0.03694 0.04862 0.05158 Eigenvalues --- 0.05519 0.06424 0.06681 0.07205 0.07368 Eigenvalues --- 0.07715 0.08499 0.09452 0.11309 0.12671 Eigenvalues --- 0.14779 0.15704 0.15875 0.15926 0.15989 Eigenvalues --- 0.16001 0.16007 0.16015 0.16018 0.16074 Eigenvalues --- 0.16199 0.16628 0.19723 0.21723 0.22053 Eigenvalues --- 0.22426 0.22999 0.23250 0.23682 0.23803 Eigenvalues --- 0.23855 0.24000 0.24396 0.24905 0.24975 Eigenvalues --- 0.25081 0.25294 0.25640 0.25874 0.26835 Eigenvalues --- 0.27789 0.28252 0.32314 0.32727 0.34392 Eigenvalues --- 0.34514 0.34895 0.34978 0.35253 0.35323 Eigenvalues --- 0.35367 0.35392 0.35447 0.35536 0.35777 Eigenvalues --- 0.35836 0.35891 0.36507 0.38039 0.40081 Eigenvalues --- 0.40455 0.41078 0.41494 0.41831 0.42481 Eigenvalues --- 0.43252 0.44519 0.45391 0.45692 0.46578 Eigenvalues --- 0.46720 0.46785 0.47271 0.47659 0.48904 Eigenvalues --- 0.49454 0.50994 0.51753 0.52372 0.53063 Eigenvalues --- 0.53716 0.54440 0.55519 0.56999 0.58977 Eigenvalues --- 0.60370 0.65317 1.27360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.75509680D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.94850644D-04 Quartic linear search produced a step of 0.06019. Iteration 1 RMS(Cart)= 0.00011528 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 3.34334 0.00000 -0.00000 0.00000 0.00000 3.34334 R2 3.17571 0.00000 0.00000 0.00000 0.00000 3.17571 R3 2.54587 -0.00000 0.00000 0.00000 0.00000 2.54587 R4 2.59648 0.00000 -0.00000 -0.00000 -0.00000 2.59648 R5 1.82652 -0.00000 0.00000 0.00000 0.00000 1.82652 R6 2.65755 -0.00000 -0.00000 -0.00000 -0.00000 2.65754 R7 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56696 R8 2.49474 -0.00000 -0.00000 -0.00000 -0.00000 2.49474 R9 2.55210 -0.00000 -0.00000 -0.00000 -0.00000 2.55210 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.54307 0.00000 0.00000 0.00000 0.00000 2.54307 R12 2.72197 -0.00000 -0.00000 -0.00000 -0.00000 2.72197 R13 2.53622 0.00000 0.00000 0.00000 0.00000 2.53622 R14 2.52402 -0.00000 -0.00000 -0.00000 -0.00000 2.52402 R15 2.19596 0.00000 -0.00000 0.00000 -0.00000 2.19596 R16 2.04429 -0.00000 0.00000 -0.00000 -0.00000 2.04429 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92607 0.00000 0.00000 0.00001 0.00001 2.92608 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R21 2.95058 0.00000 -0.00000 0.00000 0.00000 2.95059 R22 2.79279 0.00000 0.00000 0.00000 0.00000 2.79279 R23 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R24 2.63745 -0.00000 -0.00000 -0.00000 -0.00000 2.63745 R25 2.62005 -0.00000 0.00000 0.00000 0.00000 2.62005 R26 2.04789 -0.00000 -0.00000 -0.00000 -0.00000 2.04789 R27 2.63740 0.00000 -0.00000 0.00000 0.00000 2.63740 R28 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R29 2.06056 -0.00000 -0.00000 -0.00000 -0.00000 2.06056 R30 2.58859 -0.00000 0.00000 -0.00000 -0.00000 2.58859 R31 2.60872 -0.00000 -0.00000 -0.00000 -0.00000 2.60872 R32 2.05107 -0.00000 -0.00000 -0.00000 -0.00000 2.05107 R33 2.65805 -0.00000 0.00000 0.00000 0.00000 2.65805 R34 2.04445 -0.00000 0.00000 -0.00000 -0.00000 2.04445 R35 2.77886 0.00000 -0.00000 0.00000 0.00000 2.77887 R36 2.64726 0.00000 -0.00000 0.00000 0.00000 2.64726 R37 2.64885 0.00000 -0.00000 0.00000 0.00000 2.64885 R38 2.61846 -0.00000 -0.00000 -0.00000 -0.00000 2.61846 R39 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R40 2.64700 0.00000 -0.00000 0.00000 0.00000 2.64700 R41 2.04905 -0.00000 0.00000 0.00000 0.00000 2.04905 R42 2.64870 0.00000 -0.00000 -0.00000 -0.00000 2.64870 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R45 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55441 -0.00000 0.00000 0.00000 0.00000 1.55441 A2 1.90757 0.00000 -0.00000 -0.00000 -0.00000 1.90757 A3 1.78743 0.00000 -0.00000 -0.00000 -0.00000 1.78743 A4 1.78574 -0.00000 -0.00000 -0.00000 -0.00000 1.78574 A5 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A6 2.11313 -0.00000 0.00000 -0.00000 -0.00000 2.11313 A7 2.25311 0.00000 -0.00000 0.00000 0.00000 2.25311 A8 1.95702 -0.00000 -0.00000 0.00000 0.00000 1.95702 A9 2.01029 0.00000 0.00000 0.00000 0.00000 2.01029 A10 2.15149 0.00000 -0.00000 0.00000 0.00000 2.15149 A11 2.12138 -0.00000 -0.00000 -0.00000 -0.00000 2.12137 A12 1.92510 0.00000 -0.00000 -0.00000 -0.00000 1.92510 A13 2.21697 -0.00000 -0.00000 -0.00000 -0.00000 2.21696 A14 2.14112 0.00000 0.00000 0.00000 0.00000 2.14112 A15 1.95331 0.00000 0.00000 0.00000 0.00000 1.95332 A16 1.87901 0.00000 0.00000 0.00000 0.00000 1.87901 A17 1.90904 0.00000 -0.00000 0.00000 0.00000 1.90904 A18 1.92261 -0.00000 -0.00000 -0.00001 -0.00001 1.92260 A19 1.88529 -0.00000 -0.00000 -0.00000 -0.00000 1.88529 A20 1.91457 0.00000 0.00000 0.00000 0.00000 1.91458 A21 1.83683 0.00000 -0.00000 0.00000 0.00000 1.83684 A22 1.95725 0.00000 -0.00000 -0.00000 -0.00000 1.95725 A23 1.95678 -0.00000 -0.00000 -0.00000 -0.00000 1.95678 A24 1.93416 -0.00000 -0.00000 -0.00001 -0.00001 1.93415 A25 1.93468 -0.00000 -0.00000 -0.00001 -0.00001 1.93467 A26 1.84627 0.00000 0.00000 0.00002 0.00002 1.84629 A27 2.09313 -0.00000 -0.00000 -0.00001 -0.00001 2.09312 A28 2.12934 0.00000 0.00000 0.00000 0.00000 2.12935 A29 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 A30 2.07166 -0.00000 -0.00000 -0.00000 -0.00000 2.07166 A31 2.13934 -0.00000 -0.00000 -0.00000 -0.00000 2.13933 A32 2.07074 0.00000 0.00000 0.00000 0.00001 2.07075 A33 2.06340 -0.00000 -0.00000 -0.00000 -0.00000 2.06340 A34 2.08991 0.00000 -0.00000 -0.00000 -0.00000 2.08990 A35 2.12882 -0.00000 0.00000 0.00000 0.00000 2.12882 A36 2.08268 -0.00000 -0.00000 -0.00000 -0.00001 2.08268 A37 2.05834 0.00000 0.00000 0.00001 0.00001 2.05835 A38 2.14097 0.00000 -0.00000 -0.00000 -0.00000 2.14097 A39 2.06457 0.00000 0.00000 0.00001 0.00001 2.06458 A40 2.04283 0.00000 0.00000 0.00001 0.00001 2.04283 A41 2.08441 -0.00000 0.00000 0.00000 0.00000 2.08441 A42 2.15537 -0.00000 -0.00000 -0.00001 -0.00001 2.15536 A43 2.22795 -0.00000 -0.00000 -0.00001 -0.00001 2.22794 A44 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A45 2.01310 0.00000 -0.00000 0.00000 0.00000 2.01311 A46 1.96805 -0.00000 -0.00000 -0.00000 -0.00000 1.96805 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19033 A48 2.12348 0.00000 -0.00000 -0.00000 -0.00000 2.12348 A49 1.95057 -0.00000 -0.00000 -0.00000 -0.00000 1.95057 A50 2.09874 0.00000 0.00000 -0.00000 -0.00000 2.09873 A51 2.23386 0.00000 -0.00000 0.00000 0.00000 2.23386 A52 1.99468 0.00000 0.00000 0.00000 0.00000 1.99468 A53 2.10076 0.00000 -0.00000 -0.00000 -0.00000 2.10076 A54 2.18771 -0.00000 -0.00000 0.00000 0.00000 2.18771 A55 2.12206 0.00000 -0.00000 0.00000 0.00000 2.12206 A56 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07956 A57 2.08156 -0.00000 -0.00000 -0.00000 -0.00000 2.08156 A58 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A59 2.10986 0.00000 -0.00000 0.00000 0.00000 2.10986 A60 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A61 2.08893 -0.00000 0.00000 0.00000 0.00000 2.08893 A62 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A63 2.09506 0.00000 -0.00000 -0.00000 -0.00000 2.09506 A64 2.09805 0.00000 -0.00000 -0.00000 -0.00000 2.09805 A65 2.09195 -0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.09319 -0.00000 -0.00000 0.00000 0.00000 2.09319 A67 2.08796 -0.00000 0.00000 0.00000 0.00000 2.08796 A68 2.09448 0.00000 -0.00000 -0.00000 -0.00000 2.09448 A69 2.10075 -0.00000 -0.00000 -0.00000 -0.00000 2.10075 A70 2.10552 0.00000 -0.00000 0.00000 0.00000 2.10552 A71 2.07965 -0.00000 0.00000 -0.00000 -0.00000 2.07964 A72 2.09802 0.00000 0.00000 0.00000 0.00000 2.09802 A73 3.14187 0.00000 0.00000 -0.00000 -0.00000 3.14187 A74 3.14130 -0.00000 -0.00000 -0.00001 -0.00001 3.14130 D1 -0.00623 0.00000 -0.00000 0.00000 0.00000 -0.00623 D2 3.08062 -0.00000 -0.00000 0.00000 0.00000 3.08062 D3 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D4 3.13760 -0.00000 0.00000 0.00001 0.00002 3.13761 D5 -2.86446 -0.00000 -0.00001 -0.00006 -0.00006 -2.86453 D6 -0.76012 -0.00000 -0.00001 -0.00006 -0.00007 -0.76019 D7 1.31400 0.00000 -0.00001 -0.00004 -0.00005 1.31395 D8 0.00211 -0.00000 0.00000 -0.00001 -0.00001 0.00211 D9 3.13608 -0.00000 0.00000 -0.00001 -0.00001 3.13607 D10 -0.00502 0.00000 -0.00000 0.00002 0.00002 -0.00500 D11 3.13810 0.00000 -0.00000 -0.00000 -0.00000 3.13809 D12 -0.00467 0.00000 -0.00000 0.00002 0.00002 -0.00465 D13 -3.10802 0.00000 0.00000 0.00002 0.00002 -3.10800 D14 0.00157 -0.00000 0.00000 -0.00001 -0.00001 0.00155 D15 -3.13254 -0.00000 0.00000 -0.00001 -0.00001 -3.13255 D16 0.00643 -0.00000 0.00000 -0.00003 -0.00003 0.00640 D17 -3.13661 -0.00000 0.00000 -0.00001 -0.00001 -3.13661 D18 3.10582 -0.00000 -0.00000 -0.00002 -0.00002 3.10579 D19 -0.03722 -0.00000 -0.00000 -0.00000 -0.00000 -0.03722 D20 1.78158 -0.00000 -0.00000 -0.00002 -0.00002 1.78155 D21 -0.33361 0.00000 -0.00000 -0.00001 -0.00002 -0.33363 D22 -2.41300 0.00000 -0.00000 -0.00002 -0.00002 -2.41302 D23 -1.31365 -0.00000 -0.00000 -0.00002 -0.00003 -1.31368 D24 2.85435 0.00000 -0.00000 -0.00002 -0.00002 2.85432 D25 0.77496 -0.00000 -0.00000 -0.00002 -0.00003 0.77493 D26 0.00911 0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08012 0.00000 0.00000 -0.00000 -0.00000 -3.08012 D28 -0.00787 -0.00000 -0.00000 0.00000 0.00000 -0.00787 D29 -3.14029 0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D30 1.14868 0.00000 -0.00000 0.00005 0.00005 1.14874 D31 -0.97078 0.00000 -0.00000 0.00006 0.00005 -0.97073 D32 -3.01531 -0.00000 -0.00000 0.00004 0.00004 -3.01527 D33 -3.04470 0.00000 -0.00000 0.00005 0.00005 -3.04465 D34 1.11902 0.00000 -0.00000 0.00005 0.00005 1.11907 D35 -0.92551 -0.00000 -0.00000 0.00004 0.00004 -0.92547 D36 -0.95381 0.00000 -0.00000 0.00005 0.00005 -0.95376 D37 -3.07328 0.00000 -0.00000 0.00005 0.00005 -3.07322 D38 1.16538 -0.00000 -0.00000 0.00004 0.00004 1.16542 D39 -0.04170 -0.00000 -0.00000 -0.00001 -0.00001 -0.04172 D40 -3.12775 -0.00000 -0.00000 -0.00001 -0.00001 -3.12776 D41 2.00529 0.00000 -0.00000 -0.00001 -0.00002 2.00527 D42 -1.08076 0.00000 -0.00000 -0.00001 -0.00001 -1.08077 D43 -2.17984 0.00000 -0.00001 -0.00002 -0.00002 -2.17986 D44 1.01730 0.00000 -0.00000 -0.00001 -0.00002 1.01729 D45 0.10109 -0.00000 0.00001 0.00003 0.00004 0.10113 D46 -3.03379 -0.00000 0.00000 0.00003 0.00003 -3.03375 D47 -1.94595 -0.00000 0.00001 0.00004 0.00005 -1.94590 D48 1.20236 -0.00000 0.00001 0.00004 0.00004 1.20240 D49 2.23952 0.00000 0.00001 0.00004 0.00005 2.23957 D50 -0.89535 0.00000 0.00001 0.00004 0.00004 -0.89531 D51 -3.10995 0.00000 -0.00000 0.00001 0.00001 -3.10994 D52 -0.02687 -0.00000 -0.00000 -0.00000 -0.00000 -0.02687 D53 -0.02170 0.00000 -0.00000 0.00000 -0.00000 -0.02170 D54 3.06138 -0.00000 -0.00000 -0.00001 -0.00001 3.06137 D55 0.05239 -0.00000 0.00000 -0.00002 -0.00002 0.05238 D56 -3.12615 -0.00000 -0.00000 -0.00002 -0.00002 -3.12616 D57 -3.03468 -0.00000 0.00000 -0.00001 -0.00001 -3.03469 D58 0.06997 -0.00000 -0.00000 -0.00001 -0.00001 0.06995 D59 3.13776 0.00000 0.00000 0.00001 0.00001 3.13777 D60 -0.05346 0.00000 0.00000 0.00001 0.00001 -0.05345 D61 0.05235 0.00000 0.00000 0.00002 0.00002 0.05237 D62 -3.13887 0.00000 0.00000 0.00002 0.00002 -3.13885 D63 -3.10807 -0.00000 -0.00000 -0.00001 -0.00001 -3.10808 D64 0.08443 -0.00000 -0.00000 -0.00002 -0.00002 0.08441 D65 0.08389 -0.00000 -0.00000 -0.00001 -0.00001 0.08388 D66 -3.00679 -0.00000 -0.00000 -0.00002 -0.00002 -3.00682 D67 -0.03627 -0.00000 0.00000 0.00000 0.00000 -0.03627 D68 3.05189 0.00000 0.00000 0.00001 0.00001 3.05190 D69 3.06341 0.00000 -0.00000 0.00001 0.00001 3.06342 D70 -0.04040 0.00000 0.00000 0.00001 0.00001 -0.04039 D71 0.08250 0.00000 -0.00000 -0.00000 -0.00001 0.08249 D72 -3.11841 -0.00000 -0.00000 -0.00000 -0.00001 -3.11841 D73 -3.06572 0.00000 -0.00000 0.00000 0.00000 -3.06571 D74 0.01656 -0.00000 -0.00000 0.00000 -0.00000 0.01656 D75 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D76 3.13493 -0.00000 0.00000 0.00000 0.00000 3.13494 D77 -3.13223 0.00000 -0.00000 -0.00002 -0.00002 -3.13225 D78 -0.00035 -0.00000 0.00000 -0.00001 -0.00001 -0.00036 D79 -3.09270 -0.00000 0.00000 -0.00019 -0.00019 -3.09289 D80 0.04971 -0.00000 0.00000 -0.00019 -0.00018 0.04953 D81 0.05915 -0.00000 0.00000 -0.00019 -0.00019 0.05895 D82 -3.08163 -0.00000 0.00000 -0.00019 -0.00019 -3.08182 D83 -3.13859 0.00000 -0.00000 0.00000 0.00000 -3.13859 D84 0.00726 0.00000 -0.00000 -0.00001 -0.00001 0.00725 D85 0.00218 0.00000 -0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 0.00000 0.00000 -0.00002 -0.00002 -3.13517 D87 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D88 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D89 -0.00195 -0.00000 -0.00000 0.00000 0.00000 -0.00195 D90 3.14089 -0.00000 -0.00000 0.00000 0.00000 3.14089 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00070 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 -0.00000 -0.00000 0.00002 0.00002 3.13674 D94 -0.00361 -0.00000 0.00000 0.00001 0.00001 -0.00360 D95 -0.00102 0.00000 -0.00000 0.00000 0.00000 -0.00102 D96 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14084 D97 3.13931 0.00000 -0.00000 0.00001 0.00001 3.13932 D98 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D101 -3.14062 0.00000 -0.00000 0.00000 0.00000 -3.14062 D102 0.00029 0.00000 -0.00000 0.00000 0.00000 0.00029 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000631 0.000006 NO RMS Displacement 0.000115 0.000004 NO Predicted change in Energy=-3.187769D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200596 5.357604 7.722624 2 9 0 -0.349352 7.418368 1.467998 3 9 0 2.951252 10.149360 4.814354 4 8 0 2.728642 5.925801 5.047710 5 1 0 1.784087 5.732432 4.979506 6 7 0 5.158713 6.087793 1.633214 7 7 0 4.906114 8.149790 2.526272 8 7 0 4.745519 7.199086 3.471924 9 7 0 1.882113 7.728168 8.746216 10 7 0 -0.104348 9.145877 15.943078 11 6 0 5.152332 7.433128 1.445529 12 6 0 4.894472 5.979840 2.922145 13 6 0 4.413135 7.549062 4.829054 14 6 0 2.913025 7.317247 5.134855 15 6 0 2.013720 8.094597 4.122482 16 6 0 1.193528 7.391189 3.235144 17 6 0 0.434141 8.105913 2.321468 18 6 0 0.418050 9.501377 2.305021 19 6 0 1.256917 10.200108 3.158930 20 6 0 2.044477 9.486391 4.023089 21 6 0 2.561254 7.842519 6.470701 22 6 0 2.205364 7.122079 7.593208 23 6 0 1.769994 5.505033 9.340331 24 6 0 1.643168 6.851888 9.725508 25 6 0 1.271002 7.321212 11.068503 26 6 0 1.071007 6.427695 12.128722 27 6 0 0.717214 6.892798 13.385097 28 6 0 0.559156 8.268445 13.596427 29 6 0 0.758850 9.171315 12.543090 30 6 0 1.111898 8.695874 11.291626 31 6 0 0.193295 8.752301 14.890998 32 1 0 5.340733 7.899653 0.487856 33 1 0 4.803463 5.067391 3.493316 34 1 0 1.167852 6.308440 3.197836 35 1 0 -0.296936 9.996265 1.647101 36 1 0 2.575002 8.920597 6.595645 37 1 0 1.620308 4.621941 9.947126 38 1 0 1.192853 5.359509 11.986995 39 1 0 0.564100 6.196960 14.202466 40 1 0 0.636095 10.235739 12.710550 41 1 0 1.267755 9.385811 10.470035 42 1 0 4.667056 8.597240 4.971191 43 1 0 4.997387 6.932162 5.516055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061822 0.000000 3 F 5.655302 5.436028 0.000000 4 O 2.785111 4.951377 4.235854 0.000000 5 H 2.799763 4.441242 4.571520 0.966554 0.000000 6 N 6.809151 5.668907 5.611493 4.194075 4.765716 7 N 6.489854 5.410623 3.613182 4.005641 4.648551 8 N 5.285465 5.479189 3.704811 2.858698 3.632349 9 N 2.601682 7.618916 4.739701 4.200487 4.263881 10 N 9.340218 14.579859 11.584135 11.709133 11.636912 11 C 7.240336 5.501749 4.855064 4.595870 5.169762 12 C 5.539742 5.628640 4.974078 3.035089 3.737437 13 C 4.250948 5.830528 2.983096 2.349533 3.199167 14 C 3.323297 4.909090 2.850446 1.406312 1.951991 15 C 4.526264 3.617690 2.362140 2.463906 2.523300 16 C 5.028632 2.346065 3.631942 2.790938 2.478515 17 C 6.312373 1.347215 4.089744 4.177322 3.810634 18 C 7.049733 2.372433 3.624051 5.064180 4.819115 19 C 6.720691 3.630073 2.369341 4.899303 4.853095 20 C 5.545973 4.066402 1.373997 3.767722 3.882621 21 C 2.805742 5.803324 2.866548 2.393059 2.698169 22 C 1.769221 6.643234 4.176459 2.860850 2.989988 23 C 1.680515 8.374133 6.591631 4.418444 4.366773 24 C 2.560304 8.513373 6.058370 4.890572 4.878276 25 C 3.989337 9.736770 7.066543 6.349948 6.313744 26 C 4.672769 10.800458 8.419388 7.289745 7.218252 27 C 6.051517 11.976270 9.436830 8.630930 8.552113 28 C 6.757876 12.192080 9.294341 9.125526 9.065492 29 C 6.313472 11.267591 8.092994 8.402034 8.371669 30 C 5.006704 10.013538 6.888461 7.019520 7.005475 31 C 8.181614 13.500029 10.540249 10.550232 10.482743 32 H 8.286395 5.793909 5.430412 5.613500 6.125479 33 H 4.974554 6.015024 5.567965 2.730914 3.430404 34 H 4.737547 2.554640 4.532804 2.450410 1.971263 35 H 8.041568 2.584643 4.539345 6.106303 5.797917 36 H 3.755687 6.091084 2.196456 3.374687 3.660853 37 H 2.413782 9.143040 7.659577 5.189676 5.092864 38 H 4.381827 10.828970 8.802353 7.129727 7.042267 39 H 6.735800 12.825479 10.462151 9.411075 9.314889 40 H 7.150054 11.632010 8.229053 9.037336 9.020349 41 H 4.964365 9.355348 5.950117 6.596019 6.615110 42 H 4.914168 6.231087 2.318977 3.301498 4.064320 43 H 3.894896 6.723896 3.876779 2.525730 3.471676 6 7 8 9 10 6 N 0.000000 7 N 2.261236 0.000000 8 N 2.187820 1.350513 0.000000 9 N 8.001359 6.928929 6.024715 0.000000 10 N 15.550689 14.356449 13.521868 7.599391 0.000000 11 C 1.358379 1.319936 2.080036 8.005087 15.515964 12 C 1.320159 2.205795 1.345736 6.786072 14.302332 13 C 3.592296 2.430372 1.440405 4.667152 12.102851 14 C 4.337760 3.386774 2.477365 3.778038 11.369526 15 C 4.484941 3.304070 2.947523 4.640098 12.054787 16 C 4.470762 3.855032 3.565054 5.564138 12.893992 17 C 5.183443 4.476875 4.553446 6.596720 13.671861 18 C 5.880286 4.692383 5.038769 6.839353 13.652688 19 C 5.870516 4.233285 4.612423 6.141590 12.899570 20 C 5.192344 3.495129 3.582063 5.042385 12.116912 21 C 5.764298 4.599055 3.765326 2.377452 9.926234 22 C 6.731534 5.833016 4.841828 1.342112 8.896677 23 C 8.439353 7.953703 6.794245 2.303882 7.769503 24 C 8.855966 8.010017 6.989453 1.335655 6.853786 25 C 10.279119 9.320423 8.354352 2.435587 5.383538 26 C 11.268565 10.482400 9.435954 3.713552 4.829005 27 C 12.588952 11.706451 10.704768 4.855311 3.506365 28 C 13.001140 11.893631 11.007939 5.056348 2.591698 29 C 12.161098 10.889443 10.102934 4.214338 3.507945 30 C 10.791836 9.566907 8.751646 2.829981 4.828848 31 C 14.405686 13.246136 12.390741 6.454401 1.162053 32 H 2.151235 2.099190 3.122456 8.954997 16.433681 33 H 2.151140 3.232165 2.132590 6.573202 13.989898 34 H 4.292283 4.220920 3.697036 5.771509 13.119099 35 H 6.711218 5.590540 6.048185 7.764660 14.322542 36 H 6.271049 4.752686 4.175210 2.554788 9.726468 37 H 9.153697 8.849368 7.637857 3.340564 7.706613 38 H 11.111220 10.539414 9.408077 4.072870 5.627603 39 H 13.383142 12.609526 11.559977 5.818283 3.488935 40 H 12.663605 11.238494 10.557501 4.853494 3.490745 41 H 10.203229 8.824329 8.114812 2.469163 5.647516 42 H 4.204895 2.496996 2.051534 4.770955 11.977045 43 H 3.976863 3.229513 2.076815 4.557686 11.817404 11 12 13 14 15 11 C 0.000000 12 C 2.087806 0.000000 13 C 3.465271 2.516038 0.000000 14 C 4.317297 3.257434 1.548413 0.000000 15 C 4.177859 3.769846 2.560086 1.561384 0.000000 16 C 4.344722 3.973268 3.596018 2.563404 1.398166 17 C 4.845744 4.977505 4.736081 3.831711 2.395590 18 C 5.237347 5.728911 5.113021 4.359275 2.797920 19 C 5.076039 5.576606 4.447367 3.867539 2.436055 20 C 4.529731 4.650854 3.164390 2.587583 1.395678 21 C 5.668654 4.637427 2.492104 1.477883 2.424349 22 C 6.824612 5.509523 3.563300 2.565614 3.609495 23 C 8.802594 7.154084 5.613899 4.719816 5.830196 24 C 9.011667 7.590599 5.668688 4.785728 5.751133 25 C 10.376843 9.016205 6.989680 6.156657 7.028296 26 C 11.480363 9.979004 8.106320 7.286872 8.232080 27 C 12.748158 11.302935 9.343253 8.547996 9.429808 28 C 13.016887 11.746190 9.604035 8.834233 9.586532 29 C 12.061503 10.947669 8.688604 7.934733 8.581413 30 C 10.717521 9.577730 7.346984 6.561288 7.250616 31 C 14.391417 13.154506 10.977137 10.229303 10.941090 32 H 1.081793 3.132186 4.453016 5.275183 4.931280 33 H 3.148310 1.080316 2.845214 3.366045 4.164432 34 H 4.495729 3.751223 3.838212 2.795596 2.181930 35 H 6.025348 6.686413 6.188569 5.444760 3.883682 36 H 5.948016 5.246198 2.894941 2.195199 2.667179 37 H 9.625753 7.868570 6.524000 5.665134 6.792686 38 H 11.449885 9.811131 8.148648 7.330999 8.366904 39 H 13.613208 12.084904 10.222724 9.433667 10.358981 40 H 12.455991 11.491706 9.143425 8.431676 8.957524 41 H 10.017216 9.040152 6.714739 5.953992 6.520362 42 H 3.744455 3.331830 1.087822 2.177566 2.830750 43 H 4.104164 2.765118 1.092651 2.153641 3.492215 16 17 18 19 20 16 C 0.000000 17 C 1.386471 0.000000 18 C 2.432978 1.395653 0.000000 19 C 2.810667 2.400824 1.386032 0.000000 20 C 2.394753 2.719268 2.365850 1.369823 0.000000 21 C 3.541639 4.670131 4.969711 4.269350 2.993356 22 C 4.482071 5.647691 6.067987 5.480569 4.285044 23 C 6.415856 7.603520 8.203298 7.779248 6.648279 24 C 6.528235 7.606191 7.973979 7.381038 6.294382 25 C 7.834055 8.821945 9.070791 8.417220 7.411081 26 C 8.946456 9.970168 10.314018 9.732566 8.718059 27 C 10.173339 11.133538 11.386934 10.761230 9.804874 28 C 10.417687 11.276824 11.359396 10.637647 9.764137 29 C 9.486604 10.282125 10.249056 9.453515 8.622211 30 C 8.161849 9.015051 9.049272 8.271910 7.370634 31 C 11.777607 12.588444 12.610251 11.868819 11.048855 32 H 5.000543 5.242072 5.486385 5.394838 5.087328 33 H 4.300968 5.449479 6.348553 6.247767 5.236432 34 H 1.083696 2.130085 3.399142 3.892881 3.398365 35 H 3.395553 2.136042 1.090402 2.177530 3.374538 36 H 3.942148 4.849287 4.837272 3.896859 2.686936 37 H 7.273348 8.467332 9.146370 8.793612 7.677044 38 H 8.984577 10.076745 10.559167 10.068279 9.010006 39 H 11.050092 12.034082 12.348672 11.767111 10.799611 40 H 9.908860 10.607072 10.433688 9.571841 8.832725 41 H 7.505177 8.290489 8.209921 7.356321 6.494346 42 H 4.066179 5.017968 5.097056 4.181210 2.927013 43 H 4.458992 5.692653 6.154830 5.497875 4.180037 21 22 23 24 25 21 C 0.000000 22 C 1.380476 0.000000 23 C 3.784800 2.420087 0.000000 24 C 3.523919 2.221660 1.406579 0.000000 25 C 4.803779 3.604214 2.556184 1.470512 0.000000 26 C 6.019615 4.726502 3.019108 2.506540 1.400870 27 C 7.218818 5.984408 4.403904 3.775136 2.420089 28 C 7.413891 6.329518 5.216984 4.262127 2.791841 29 C 6.472115 5.549154 4.972093 3.755067 2.420659 30 C 5.105895 4.165428 3.797645 2.476945 1.401711 31 C 8.794108 7.743628 6.621226 5.691747 4.221485 32 H 6.597211 7.805202 9.841275 10.005199 11.351096 33 H 4.646898 5.270766 6.601594 7.211943 8.656873 34 H 3.873837 4.588871 6.224008 6.567478 7.936230 35 H 6.006246 7.062481 9.144897 8.883230 9.918525 36 H 1.085381 2.089601 4.455044 3.865736 4.925942 37 H 4.831463 3.483376 1.081877 2.241048 2.943733 38 H 6.202206 4.841198 2.712766 2.746689 2.167490 39 H 8.153323 6.872546 5.057006 4.651502 3.403730 40 H 6.954815 6.192307 5.918081 4.623323 3.404980 41 H 4.477674 3.778853 4.072949 2.667588 2.149591 42 H 2.693053 3.887287 6.086386 5.898617 7.094972 43 H 2.770350 3.485114 5.203637 5.383003 6.698281 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.409255 1.400730 0.000000 29 C 2.792239 2.429475 1.401632 0.000000 30 C 2.418065 2.790964 2.408387 1.384504 0.000000 31 C 3.715419 2.449485 1.429645 2.451142 3.715171 32 H 12.486271 13.737886 13.958299 12.959145 11.629207 33 H 9.505361 10.857112 11.416380 10.728444 9.359871 34 H 8.932207 10.213953 10.599190 9.782490 8.438744 35 H 11.156627 12.183618 12.103910 10.978060 9.833244 36 H 6.252320 7.325299 7.314362 6.223614 4.923760 37 H 2.884760 4.218058 5.266918 5.308290 4.320080 38 H 1.084414 2.128826 3.384339 3.876528 3.409021 39 H 2.147233 1.084309 2.158323 3.411487 3.875260 40 H 3.876709 3.411282 2.158922 1.084485 2.147305 41 H 3.397117 3.875022 3.394841 2.145356 1.084120 42 H 8.298719 9.449878 9.559165 8.540333 7.252363 43 H 7.707029 8.957860 9.315361 8.506363 7.180872 31 32 33 34 35 31 C 0.000000 32 H 15.319060 0.000000 33 H 12.835083 4.164512 0.000000 34 H 11.985502 5.223876 3.852944 0.000000 35 H 13.311219 6.125597 7.329146 4.260333 0.000000 36 H 8.632133 6.782085 5.425650 4.510935 5.821784 37 H 6.598341 10.680016 7.209894 6.971507 10.072219 38 H 4.576395 12.485489 9.233873 8.840272 11.429452 39 H 2.672328 14.622104 11.572987 11.021744 13.145847 40 H 2.674138 13.303576 11.359409 10.305249 11.105304 41 H 4.593551 10.883093 8.934461 7.897156 8.981373 42 H 10.883067 4.587021 3.829172 4.541786 6.135801 43 H 10.690264 5.131931 2.757980 4.519790 7.237913 36 37 38 39 40 36 H 0.000000 37 H 5.533742 0.000000 38 H 6.607445 2.210834 0.000000 39 H 8.326203 4.658775 2.450504 0.000000 40 H 6.548360 6.334028 4.960961 4.306127 0.000000 41 H 4.115363 4.805433 4.303241 4.959329 2.478160 42 H 2.668351 7.060142 8.471982 10.383257 8.878682 43 H 3.314715 6.031266 7.669470 9.779994 9.038541 41 42 43 41 H 0.000000 42 H 6.512632 0.000000 43 H 6.668768 1.782830 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167646 0.0585073 0.0553838 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6508980364 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= 0.000166 -0.000091 0.000046 Rot= 1.000000 0.000002 -0.000000 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2308. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2026 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2308. Iteration 1 A^-1*A deviation from orthogonality is 4.06D-15 for 3341 2671. Error on total polarization charges = 0.01019 SCF Done: E(RPBE1PBE) = -1753.10334361 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000195 -0.000000309 0.000000068 2 9 -0.000001746 -0.000000448 0.000001126 3 9 0.000000163 0.000000684 0.000000425 4 8 -0.000002473 -0.000000242 0.000000510 5 1 0.000000906 -0.000000245 0.000000206 6 7 -0.000000538 -0.000000456 0.000000492 7 7 -0.000002915 -0.000000898 -0.000000938 8 7 0.000000471 -0.000000027 0.000001077 9 7 0.000000165 -0.000000001 0.000000770 10 7 0.000002262 0.000001181 0.000001427 11 6 -0.000000578 -0.000000710 -0.000001768 12 6 -0.000003753 -0.000001097 -0.000002535 13 6 0.000000964 0.000000048 -0.000001519 14 6 0.000000541 -0.000001389 0.000000536 15 6 -0.000002303 0.000002151 -0.000002343 16 6 -0.000000827 -0.000000376 0.000000712 17 6 -0.000001190 -0.000001678 -0.000000007 18 6 -0.000001592 0.000001465 0.000000704 19 6 0.000000068 -0.000000429 0.000000503 20 6 -0.000001750 -0.000002017 -0.000001059 21 6 -0.000000216 -0.000000242 0.000001748 22 6 0.000000569 0.000000146 -0.000001419 23 6 0.000000549 0.000000709 0.000001070 24 6 0.000001298 0.000000186 -0.000001801 25 6 0.000000796 -0.000000309 0.000001256 26 6 0.000001386 0.000000064 0.000000614 27 6 0.000001769 -0.000000446 0.000000754 28 6 0.000001528 0.000001277 0.000001425 29 6 0.000001771 0.000001097 -0.000000455 30 6 0.000001124 0.000001215 0.000000715 31 6 0.000003015 -0.000000080 -0.000001431 32 1 -0.000001811 -0.000000513 -0.000000644 33 1 -0.000001025 -0.000000061 -0.000000495 34 1 -0.000000712 0.000000091 0.000000635 35 1 -0.000000825 -0.000000526 0.000000351 36 1 0.000000042 -0.000000267 -0.000000758 37 1 0.000000781 0.000000479 0.000000184 38 1 0.000001272 0.000000891 0.000000628 39 1 0.000001986 0.000000814 0.000000334 40 1 0.000001836 0.000000378 0.000000131 41 1 0.000001089 0.000000165 0.000000206 42 1 -0.000000947 -0.000000552 -0.000000869 43 1 -0.000000954 0.000000277 -0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003753 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001678 RMS 0.000000420 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -2.61D-10 DEPred=-3.19D-10 R= 8.20D-01 Trust test= 8.20D-01 RLast= 4.48D-04 DXMaxT set to 1.43D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00211 0.00507 0.00671 0.01134 Eigenvalues --- 0.01217 0.01501 0.01543 0.01711 0.01796 Eigenvalues --- 0.01836 0.01867 0.01899 0.02044 0.02075 Eigenvalues --- 0.02077 0.02138 0.02143 0.02154 0.02170 Eigenvalues --- 0.02179 0.02182 0.02209 0.02215 0.02241 Eigenvalues --- 0.02304 0.02327 0.02397 0.02461 0.02502 Eigenvalues --- 0.02537 0.03595 0.04593 0.04918 0.05323 Eigenvalues --- 0.05542 0.06340 0.06665 0.07178 0.07403 Eigenvalues --- 0.07711 0.08499 0.09361 0.11383 0.12781 Eigenvalues --- 0.15008 0.15715 0.15807 0.15914 0.15990 Eigenvalues --- 0.16003 0.16008 0.16014 0.16023 0.16088 Eigenvalues --- 0.16178 0.16578 0.19534 0.21574 0.22051 Eigenvalues --- 0.22480 0.23021 0.23315 0.23688 0.23796 Eigenvalues --- 0.23863 0.23988 0.24336 0.24850 0.24983 Eigenvalues --- 0.25089 0.25323 0.25499 0.25868 0.26581 Eigenvalues --- 0.27621 0.28294 0.32148 0.33168 0.34382 Eigenvalues --- 0.34545 0.34890 0.34998 0.35245 0.35325 Eigenvalues --- 0.35367 0.35406 0.35447 0.35534 0.35781 Eigenvalues --- 0.35845 0.35954 0.36381 0.37190 0.39910 Eigenvalues --- 0.40487 0.41090 0.41297 0.41849 0.42481 Eigenvalues --- 0.43292 0.44641 0.45400 0.45717 0.46570 Eigenvalues --- 0.46701 0.46777 0.47230 0.47493 0.48838 Eigenvalues --- 0.49273 0.50774 0.51724 0.52390 0.52751 Eigenvalues --- 0.53632 0.54391 0.55067 0.56254 0.58146 Eigenvalues --- 0.59976 0.66524 1.27411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.41647436D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85407 0.14593 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34334 0.00000 -0.00000 0.00000 0.00000 3.34335 R2 3.17571 0.00000 -0.00000 0.00000 0.00000 3.17571 R3 2.54587 -0.00000 -0.00000 0.00000 -0.00000 2.54587 R4 2.59648 0.00000 0.00000 0.00000 0.00000 2.59648 R5 1.82652 -0.00000 -0.00000 -0.00000 -0.00000 1.82652 R6 2.65754 0.00000 0.00000 -0.00000 -0.00000 2.65754 R7 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R8 2.49474 -0.00000 0.00000 -0.00000 -0.00000 2.49474 R9 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R10 2.49432 0.00000 -0.00000 0.00000 0.00000 2.49432 R11 2.54307 0.00000 -0.00000 0.00000 0.00000 2.54307 R12 2.72197 -0.00000 0.00000 -0.00000 -0.00000 2.72197 R13 2.53622 0.00000 -0.00000 0.00000 0.00000 2.53623 R14 2.52402 -0.00000 0.00000 -0.00000 -0.00000 2.52402 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04429 -0.00000 0.00000 -0.00000 -0.00000 2.04429 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92608 -0.00000 -0.00000 0.00000 0.00000 2.92608 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05568 R20 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R21 2.95059 0.00000 -0.00000 0.00001 0.00001 2.95059 R22 2.79279 0.00000 -0.00000 0.00000 0.00000 2.79280 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63745 -0.00000 0.00000 -0.00000 -0.00000 2.63745 R25 2.62005 -0.00000 -0.00000 -0.00000 -0.00000 2.62005 R26 2.04789 -0.00000 0.00000 -0.00000 -0.00000 2.04789 R27 2.63740 0.00000 -0.00000 0.00000 0.00000 2.63740 R28 2.61922 0.00000 0.00000 -0.00000 -0.00000 2.61922 R29 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R30 2.58859 -0.00000 0.00000 -0.00000 -0.00000 2.58859 R31 2.60872 -0.00000 0.00000 -0.00000 -0.00000 2.60872 R32 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R33 2.65805 -0.00000 -0.00000 -0.00000 -0.00000 2.65805 R34 2.04445 -0.00000 0.00000 -0.00000 -0.00000 2.04445 R35 2.77887 0.00000 -0.00000 0.00000 0.00000 2.77887 R36 2.64726 0.00000 -0.00000 0.00000 0.00000 2.64726 R37 2.64885 0.00000 -0.00000 0.00000 0.00000 2.64885 R38 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R39 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R40 2.64700 0.00000 -0.00000 0.00000 0.00000 2.64700 R41 2.04905 -0.00000 -0.00000 -0.00000 -0.00000 2.04905 R42 2.64870 0.00000 0.00000 0.00000 0.00000 2.64870 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R45 2.04938 -0.00000 -0.00000 -0.00000 -0.00000 2.04938 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55441 -0.00000 -0.00000 -0.00000 -0.00000 1.55441 A2 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A3 1.78743 0.00000 0.00000 -0.00000 -0.00000 1.78743 A4 1.78574 0.00000 0.00000 -0.00000 -0.00000 1.78574 A5 1.91619 -0.00000 -0.00000 -0.00000 -0.00000 1.91619 A6 2.11313 -0.00000 0.00000 -0.00000 -0.00000 2.11313 A7 2.25311 0.00000 -0.00000 0.00000 0.00000 2.25311 A8 1.95702 -0.00000 -0.00000 -0.00000 -0.00000 1.95702 A9 2.01029 -0.00000 -0.00000 0.00000 0.00000 2.01029 A10 2.15149 0.00000 -0.00000 0.00000 0.00000 2.15150 A11 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A12 1.92510 0.00000 0.00000 0.00000 0.00000 1.92510 A13 2.21696 0.00000 0.00000 -0.00000 -0.00000 2.21696 A14 2.14112 -0.00000 -0.00000 0.00000 0.00000 2.14112 A15 1.95332 -0.00000 -0.00000 -0.00000 -0.00000 1.95332 A16 1.87901 0.00000 -0.00000 0.00000 0.00000 1.87901 A17 1.90904 0.00000 -0.00000 0.00000 0.00000 1.90904 A18 1.92260 -0.00000 0.00000 -0.00000 -0.00000 1.92260 A19 1.88529 -0.00000 0.00000 -0.00000 -0.00000 1.88528 A20 1.91458 0.00000 -0.00000 0.00000 0.00000 1.91458 A21 1.83684 0.00000 -0.00000 0.00000 0.00000 1.83684 A22 1.95725 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-0.00000 -0.00000 -0.00000 -0.00360 D95 -0.00102 0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D96 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D101 -3.14062 -0.00000 -0.00000 0.00000 0.00000 -3.14062 D102 0.00029 0.00000 -0.00000 0.00000 0.00000 0.00029 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 0.00000 -0.00000 0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.355515D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200581 5.357616 7.722617 2 9 0 -0.349329 7.418388 1.467949 3 9 0 2.951232 10.149380 4.814354 4 8 0 2.728604 5.925819 5.047709 5 1 0 1.784049 5.732451 4.979513 6 7 0 5.158725 6.087750 1.633257 7 7 0 4.906116 8.149761 2.526280 8 7 0 4.745503 7.199073 3.471943 9 7 0 1.882090 7.728177 8.746218 10 7 0 -0.104319 9.145846 15.943103 11 6 0 5.152356 7.433083 1.445553 12 6 0 4.894447 5.979817 2.922181 13 6 0 4.413107 7.549072 4.829063 14 6 0 2.912993 7.317263 5.134853 15 6 0 2.013705 8.094619 4.122465 16 6 0 1.193524 7.391210 3.235118 17 6 0 0.434162 8.105933 2.321421 18 6 0 0.418092 9.501398 2.304956 19 6 0 1.256949 10.200127 3.158876 20 6 0 2.044477 9.486410 4.023065 21 6 0 2.561219 7.842536 6.470699 22 6 0 2.205337 7.122092 7.593205 23 6 0 1.769997 5.505040 9.340330 24 6 0 1.643164 6.851892 9.725510 25 6 0 1.271006 7.321209 11.068511 26 6 0 1.071075 6.427689 12.128741 27 6 0 0.717289 6.892785 13.385120 28 6 0 0.559175 8.268427 13.596444 29 6 0 0.758807 9.171300 12.543097 30 6 0 1.111847 8.695865 11.291628 31 6 0 0.193322 8.752276 14.891019 32 1 0 5.340781 7.899594 0.487879 33 1 0 4.803420 5.067376 3.493362 34 1 0 1.167845 6.308461 3.197819 35 1 0 -0.296863 9.996289 1.647006 36 1 0 2.574962 8.920614 6.595641 37 1 0 1.620321 4.621947 9.947126 38 1 0 1.192970 5.359509 11.987019 39 1 0 0.564225 6.196947 14.202498 40 1 0 0.636009 10.235719 12.710552 41 1 0 1.267656 9.385803 10.470029 42 1 0 4.667024 8.597253 4.971185 43 1 0 4.997349 6.932184 5.516082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061847 0.000000 3 F 5.655305 5.436031 0.000000 4 O 2.785103 4.951375 4.235857 0.000000 5 H 2.799753 4.441257 4.571526 0.966553 0.000000 6 N 6.809113 5.668913 5.611527 4.194066 4.765721 7 N 6.489832 5.410608 3.613216 4.005632 4.648553 8 N 5.285435 5.479179 3.704833 2.858688 3.632349 9 N 2.601684 7.618950 4.739709 4.200483 4.263872 10 N 9.340217 14.579925 11.584150 11.709127 11.636903 11 C 7.240309 5.501751 4.855104 4.595862 5.169770 12 C 5.539696 5.628629 4.974098 3.035071 3.737429 13 C 4.250930 5.830520 2.983101 2.349533 3.199171 14 C 3.323292 4.909089 2.850450 1.406311 1.951992 15 C 4.526279 3.617689 2.362141 2.463909 2.523313 16 C 5.028649 2.346065 3.631945 2.790937 2.478531 17 C 6.312400 1.347215 4.089747 4.177321 3.810652 18 C 7.049769 2.372434 3.624053 5.064181 4.819134 19 C 6.720721 3.630073 2.369341 4.899303 4.853111 20 C 5.545989 4.066403 1.373998 3.767723 3.882632 21 C 2.805742 5.803335 2.866551 2.393058 2.698164 22 C 1.769222 6.643257 4.176463 2.860844 2.989979 23 C 1.680516 8.374176 6.591636 4.418437 4.366765 24 C 2.560304 8.513416 6.058376 4.890564 4.878266 25 C 3.989337 9.736822 7.066554 6.349942 6.313736 26 C 4.672769 10.800533 8.419396 7.289739 7.218251 27 C 6.051516 11.976348 9.436840 8.630924 8.552110 28 C 6.757876 12.192142 9.294355 9.125520 9.065484 29 C 6.313472 11.267633 8.093012 8.402029 8.371655 30 C 5.006705 10.013573 6.888478 7.019515 7.005461 31 C 8.181613 13.500094 10.540263 10.550226 10.482734 32 H 8.286371 5.793915 5.430457 5.613493 6.125490 33 H 4.974496 6.015013 5.567978 2.730893 3.430389 34 H 4.737557 2.554644 4.532804 2.450403 1.971276 35 H 8.041614 2.584644 4.539345 6.106305 5.797941 36 H 3.755688 6.091090 2.196458 3.374685 3.660847 37 H 2.413784 9.143087 7.659581 5.189669 5.092858 38 H 4.381827 10.829058 8.802356 7.129720 7.042273 39 H 6.735800 12.825570 10.462160 9.411069 9.314890 40 H 7.150054 11.632040 8.229074 9.037332 9.020332 41 H 4.964365 9.355362 5.950138 6.596015 6.615089 42 H 4.914160 6.231066 2.318973 3.301498 4.064321 43 H 3.894865 6.723893 3.876773 2.525737 3.471680 6 7 8 9 10 6 N 0.000000 7 N 2.261236 0.000000 8 N 2.187820 1.350513 0.000000 9 N 8.001347 6.928932 6.024705 0.000000 10 N 15.550668 14.356455 13.521854 7.599392 0.000000 11 C 1.358379 1.319937 2.080036 8.005088 15.515965 12 C 1.320158 2.205795 1.345736 6.786049 14.302301 13 C 3.592295 2.430370 1.440404 4.667143 12.102839 14 C 4.337763 3.386776 2.477364 3.778037 11.369527 15 C 4.484956 3.304072 2.947525 4.640117 12.054816 16 C 4.470770 3.855022 3.565047 5.564161 12.894031 17 C 5.183448 4.476859 4.553434 6.596757 13.671927 18 C 5.880287 4.692363 5.038755 6.839405 13.652779 19 C 5.870520 4.233273 4.612412 6.141639 12.899652 20 C 5.192361 3.495136 3.582066 5.042413 12.116956 21 C 5.764300 4.599063 3.765326 2.377452 9.926235 22 C 6.731519 5.833013 4.841815 1.342113 8.896678 23 C 8.439313 7.953683 6.794215 2.303882 7.769500 24 C 8.855938 8.010008 6.989431 1.335654 6.853786 25 C 10.279095 9.320420 8.354334 2.435588 5.383537 26 C 11.268523 10.482382 9.435921 3.713553 4.829004 27 C 12.588913 11.706438 10.704738 4.855312 3.506365 28 C 13.001118 11.893634 11.007924 5.056349 2.591697 29 C 12.161092 10.889460 10.102933 4.214339 3.507945 30 C 10.791831 9.566925 8.751647 2.829984 4.828847 31 C 14.405665 13.246140 12.390726 6.454401 1.162054 32 H 2.151236 2.099189 3.122455 8.955004 16.433691 33 H 2.151138 3.232165 2.132591 6.573167 13.989849 34 H 4.292282 4.220903 3.697022 5.771522 13.119124 35 H 6.711208 5.590509 6.048163 7.764726 14.322664 36 H 6.271061 4.752704 4.175218 2.554791 9.726475 37 H 9.153649 8.849344 7.637823 3.340564 7.706606 38 H 11.111163 10.539381 9.408029 4.072870 5.627602 39 H 13.383093 12.609504 11.559938 5.818284 3.488934 40 H 12.663612 11.238525 10.557512 4.853496 3.490744 41 H 10.203240 8.824361 8.114827 2.469165 5.647516 42 H 4.204894 2.496993 2.051534 4.770957 11.977047 43 H 3.976863 3.229510 2.076815 4.557656 11.817364 11 12 13 14 15 11 C 0.000000 12 C 2.087805 0.000000 13 C 3.465269 2.516039 0.000000 14 C 4.317303 3.257428 1.548414 0.000000 15 C 4.177873 3.769846 2.560084 1.561387 0.000000 16 C 4.344727 3.973259 3.596011 2.563403 1.398165 17 C 4.845744 4.977492 4.736071 3.831710 2.395589 18 C 5.237343 5.728896 5.113007 4.359277 2.797919 19 C 5.076042 5.576596 4.447353 3.867541 2.436052 20 C 4.529750 4.650857 3.164383 2.587584 1.395676 21 C 5.668663 4.637419 2.492103 1.477884 2.424360 22 C 6.824608 5.509498 3.563291 2.565611 3.609510 23 C 8.802569 7.154037 5.613878 4.719812 5.830217 24 C 9.011654 7.590562 5.668671 4.785725 5.751154 25 C 10.376836 9.016171 6.989665 6.156657 7.028322 26 C 11.480339 9.978953 8.106292 7.286869 8.232111 27 C 12.748138 11.302887 9.343227 8.547994 9.429840 28 C 13.016885 11.746157 9.604022 8.834234 9.586560 29 C 12.061516 10.947653 8.688604 7.934736 8.581436 30 C 10.717534 9.577715 7.346986 6.561292 7.250637 31 C 14.391416 13.154474 10.977123 10.229303 10.941117 32 H 1.081793 3.132185 4.453013 5.275191 4.931297 33 H 3.148309 1.080316 2.845217 3.366036 4.164430 34 H 4.495724 3.751205 3.838202 2.795590 2.181928 35 H 6.025331 6.686391 6.188552 5.444762 3.883681 36 H 5.948035 5.246199 2.894944 2.195199 2.667185 37 H 9.625721 7.868517 6.523977 5.665130 6.792707 38 H 11.449846 9.811066 8.148608 7.330993 8.366937 39 H 13.613179 12.084847 10.222691 9.433663 10.359016 40 H 12.456018 11.491701 9.143435 8.431681 8.957544 41 H 10.017244 9.040152 6.714755 5.953998 6.520376 42 H 3.744452 3.331833 1.087821 2.177564 2.830737 43 H 4.104161 2.765125 1.092651 2.153639 3.492214 16 17 18 19 20 16 C 0.000000 17 C 1.386471 0.000000 18 C 2.432979 1.395654 0.000000 19 C 2.810667 2.400824 1.386032 0.000000 20 C 2.394754 2.719269 2.365851 1.369822 0.000000 21 C 3.541648 4.670146 4.969732 4.269371 2.993369 22 C 4.482088 5.647717 6.068024 5.480603 4.285064 23 C 6.415885 7.603564 8.203354 7.779295 6.648305 24 C 6.528263 7.606236 7.974039 7.381092 6.294411 25 C 7.834089 8.821999 9.070864 8.417285 7.411118 26 C 8.946502 9.970240 10.314108 9.732642 8.718100 27 C 10.173386 11.133612 11.387029 10.761311 9.804917 28 C 10.417725 11.276886 11.359482 10.637724 9.764179 29 C 9.486631 10.282171 10.249126 9.453583 8.622250 30 C 8.161872 9.015092 9.049335 8.271972 7.370670 31 C 11.777645 12.588508 12.610340 11.868899 11.048898 32 H 5.000552 5.242077 5.486384 5.394845 5.087352 33 H 4.300959 5.449467 6.348540 6.247757 5.236432 34 H 1.083696 2.130087 3.399144 3.892880 3.398363 35 H 3.395554 2.136043 1.090402 2.177529 3.374538 36 H 3.942152 4.849297 4.837290 3.896879 2.686948 37 H 7.273378 8.467379 9.146429 8.793661 7.677071 38 H 8.984631 10.076826 10.559263 10.068356 9.010047 39 H 11.050145 12.034165 12.348776 11.767196 10.799656 40 H 9.908880 10.607109 10.433750 9.571904 8.832762 41 H 7.505187 8.290512 8.209966 7.356371 6.494376 42 H 4.066162 5.017945 5.097027 4.181182 2.926993 43 H 4.458990 5.692647 6.154818 5.497860 4.180027 21 22 23 24 25 21 C 0.000000 22 C 1.380475 0.000000 23 C 3.784799 2.420088 0.000000 24 C 3.523917 2.221659 1.406578 0.000000 25 C 4.803780 3.604216 2.556182 1.470514 0.000000 26 C 6.019614 4.726503 3.019107 2.506542 1.400870 27 C 7.218817 5.984409 4.403903 3.775138 2.420089 28 C 7.413893 6.329519 5.216982 4.262128 2.791841 29 C 6.472118 5.549156 4.972090 3.755068 2.420659 30 C 5.105899 4.165431 3.797643 2.476946 1.401711 31 C 8.794109 7.743629 6.621223 5.691747 4.221484 32 H 6.597224 7.805202 9.841254 10.005192 11.351095 33 H 4.646882 5.270731 6.601533 7.211892 8.656823 34 H 3.873838 4.588878 6.224028 6.567495 7.936252 35 H 6.006272 7.062527 9.144970 8.883308 9.918620 36 H 1.085381 2.089602 4.455046 3.865739 4.925948 37 H 4.831462 3.483377 1.081876 2.241047 2.943728 38 H 6.202203 4.841197 2.712767 2.746691 2.167490 39 H 8.153322 6.872547 5.057005 4.651504 3.403730 40 H 6.954820 6.192310 5.918078 4.623323 3.404980 41 H 4.477680 3.778855 4.072946 2.667586 2.149591 42 H 2.693057 3.887286 6.086376 5.898611 7.094971 43 H 2.770337 3.485088 5.203596 5.382963 6.698241 26 27 28 29 30 26 C 0.000000 27 C 1.385629 0.000000 28 C 2.409255 1.400731 0.000000 29 C 2.792239 2.429476 1.401632 0.000000 30 C 2.418066 2.790964 2.408386 1.384503 0.000000 31 C 3.715418 2.449485 1.429644 2.451141 3.715169 32 H 12.486255 13.737874 13.958305 12.959167 11.629228 33 H 9.505294 10.857047 11.416331 10.728410 9.359840 34 H 8.932242 10.213988 10.599215 9.782504 8.438755 35 H 11.156743 12.183742 12.104023 10.978153 9.833326 36 H 6.252323 7.325303 7.314369 6.223624 4.923770 37 H 2.884756 4.218054 5.266913 5.308284 4.320074 38 H 1.084414 2.128825 3.384339 3.876528 3.409021 39 H 2.147233 1.084309 2.158323 3.411488 3.875261 40 H 3.876709 3.411283 2.158922 1.084485 2.147304 41 H 3.397117 3.875022 3.394841 2.145355 1.084120 42 H 8.298702 9.449864 9.559166 8.540348 7.252380 43 H 7.706971 8.957803 9.315320 8.506340 7.180852 31 32 33 34 35 31 C 0.000000 32 H 15.319068 0.000000 33 H 12.835033 4.164510 0.000000 34 H 11.985527 5.223875 3.852926 0.000000 35 H 13.311338 6.125581 7.329127 4.260336 0.000000 36 H 8.632140 6.782109 5.425643 4.510933 5.821808 37 H 6.598334 10.679988 7.209826 6.971529 10.072296 38 H 4.576394 12.485456 9.233791 8.840316 11.429576 39 H 2.672328 14.622082 11.572912 11.021786 13.145982 40 H 2.674138 13.303612 11.359387 10.305256 11.105387 41 H 4.593550 10.883128 8.934445 7.897154 8.981433 42 H 10.883067 4.587015 3.829177 4.541767 6.135768 43 H 10.690222 5.131925 2.757990 4.519787 7.237899 36 37 38 39 40 36 H 0.000000 37 H 5.533744 0.000000 38 H 6.607445 2.210835 0.000000 39 H 8.326206 4.658772 2.450504 0.000000 40 H 6.548372 6.334021 4.960961 4.306128 0.000000 41 H 4.115377 4.805426 4.303241 4.959329 2.478160 42 H 2.668360 7.060131 8.471952 10.383235 8.878708 43 H 3.314704 6.031224 7.669396 9.779928 9.038530 41 42 43 41 H 0.000000 42 H 6.512664 0.000000 43 H 6.668766 1.782830 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167654 0.0585072 0.0553836 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6500825336 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= -0.000050 0.000030 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3396 2693. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1148. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3341 2671. Error on total polarization charges = 0.01019 SCF Done: E(RPBE1PBE) = -1753.10334361 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000064 -0.000000087 0.000000802 2 9 -0.000001534 -0.000000435 0.000000779 3 9 -0.000000004 0.000000111 0.000000049 4 8 -0.000001731 -0.000000391 0.000000388 5 1 0.000000292 -0.000000087 0.000000033 6 7 -0.000001955 -0.000000307 -0.000000501 7 7 -0.000000805 -0.000001078 -0.000001208 8 7 -0.000001484 -0.000000698 0.000000167 9 7 0.000000621 0.000000033 -0.000000102 10 7 0.000002492 0.000001033 0.000001054 11 6 -0.000001065 0.000000120 -0.000001887 12 6 -0.000001100 -0.000000838 -0.000000801 13 6 -0.000000541 -0.000000573 -0.000000744 14 6 -0.000000367 -0.000000003 0.000000520 15 6 -0.000001059 0.000000269 -0.000001097 16 6 -0.000000649 0.000000129 0.000000435 17 6 -0.000001720 -0.000000743 0.000000005 18 6 -0.000001202 0.000000219 0.000000512 19 6 -0.000000332 -0.000000046 0.000000460 20 6 -0.000001388 -0.000000994 -0.000000528 21 6 -0.000000097 -0.000000574 0.000000229 22 6 0.000000249 0.000000338 -0.000000380 23 6 0.000000596 0.000000532 -0.000000047 24 6 0.000000700 0.000000087 0.000000096 25 6 0.000001033 0.000000233 0.000000762 26 6 0.000001519 0.000000206 -0.000000047 27 6 0.000001649 0.000000424 0.000000992 28 6 0.000001838 0.000000700 0.000000746 29 6 0.000001638 0.000001011 0.000000131 30 6 0.000001344 0.000000375 0.000000220 31 6 0.000002507 0.000000334 -0.000000464 32 1 -0.000001803 -0.000000621 -0.000000903 33 1 -0.000001104 -0.000000094 -0.000000342 34 1 -0.000001052 -0.000000118 0.000000693 35 1 -0.000001241 -0.000000483 0.000000389 36 1 0.000000002 -0.000000030 -0.000000501 37 1 0.000000730 0.000000243 0.000000301 38 1 0.000001249 0.000000624 0.000000561 39 1 0.000001970 0.000000735 0.000000399 40 1 0.000001829 0.000000406 0.000000167 41 1 0.000001080 0.000000298 0.000000154 42 1 -0.000000655 -0.000000395 -0.000000891 43 1 -0.000000383 0.000000135 -0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002507 RMS 0.000000868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000913 RMS 0.000000222 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.60D-10 DEPred=-1.36D-10 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.32D-04 DXMaxT set to 1.43D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00267 0.00514 0.00701 0.01007 Eigenvalues --- 0.01165 0.01480 0.01534 0.01712 0.01784 Eigenvalues --- 0.01797 0.01848 0.01894 0.02051 0.02075 Eigenvalues --- 0.02078 0.02138 0.02143 0.02169 0.02179 Eigenvalues --- 0.02182 0.02189 0.02209 0.02215 0.02263 Eigenvalues --- 0.02302 0.02346 0.02400 0.02453 0.02503 Eigenvalues --- 0.02536 0.03654 0.04779 0.05027 0.05521 Eigenvalues --- 0.05654 0.06336 0.06709 0.07161 0.07423 Eigenvalues --- 0.07677 0.08499 0.09404 0.11371 0.12788 Eigenvalues --- 0.15023 0.15726 0.15813 0.15922 0.15992 Eigenvalues --- 0.16005 0.16006 0.16010 0.16035 0.16083 Eigenvalues --- 0.16190 0.16415 0.18996 0.21732 0.22048 Eigenvalues --- 0.22562 0.23025 0.23486 0.23671 0.23793 Eigenvalues --- 0.23874 0.23996 0.24241 0.24687 0.24997 Eigenvalues --- 0.25074 0.25235 0.25346 0.25843 0.26125 Eigenvalues --- 0.27611 0.28338 0.32301 0.33368 0.34366 Eigenvalues --- 0.34711 0.34953 0.35133 0.35238 0.35324 Eigenvalues --- 0.35371 0.35444 0.35472 0.35527 0.35763 Eigenvalues --- 0.35829 0.35960 0.36509 0.36795 0.40040 Eigenvalues --- 0.40464 0.40901 0.41194 0.41880 0.42484 Eigenvalues --- 0.43372 0.44551 0.44926 0.45712 0.45840 Eigenvalues --- 0.46608 0.46742 0.46834 0.47379 0.48690 Eigenvalues --- 0.49177 0.51271 0.51658 0.52275 0.52492 Eigenvalues --- 0.54127 0.54378 0.54572 0.55922 0.57617 Eigenvalues --- 0.60281 0.67433 1.26992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.42659502D-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= 6.45162658D-04 Quartic linear search produced a step of 0.07163. Iteration 1 RMS(Cart)= 0.00004221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34335 0.00000 0.00000 0.00000 0.00000 3.34335 R2 3.17571 -0.00000 0.00000 -0.00000 -0.00000 3.17571 R3 2.54587 0.00000 -0.00000 -0.00000 -0.00000 2.54587 R4 2.59648 0.00000 0.00000 0.00000 0.00000 2.59648 R5 1.82652 -0.00000 -0.00000 -0.00000 -0.00000 1.82652 R6 2.65754 0.00000 -0.00000 -0.00000 -0.00000 2.65754 R7 2.56696 0.00000 -0.00000 0.00000 -0.00000 2.56696 R8 2.49474 0.00000 -0.00000 -0.00000 -0.00000 2.49474 R9 2.55210 0.00000 -0.00000 0.00000 0.00000 2.55210 R10 2.49432 -0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.54307 -0.00000 0.00000 0.00000 0.00000 2.54307 R12 2.72197 0.00000 -0.00000 0.00000 -0.00000 2.72197 R13 2.53623 0.00000 0.00000 0.00000 0.00000 2.53623 R14 2.52402 0.00000 -0.00000 -0.00000 -0.00000 2.52402 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04429 0.00000 -0.00000 -0.00000 -0.00000 2.04429 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92608 0.00000 0.00000 0.00000 0.00000 2.92608 R19 2.05568 -0.00000 -0.00000 -0.00000 -0.00000 2.05568 R20 2.06481 -0.00000 -0.00000 -0.00000 -0.00000 2.06481 R21 2.95059 0.00000 0.00000 0.00000 0.00000 2.95060 R22 2.79280 -0.00000 0.00000 -0.00000 0.00000 2.79280 R23 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R24 2.63745 -0.00000 -0.00000 -0.00000 -0.00000 2.63744 R25 2.62005 0.00000 -0.00000 0.00000 -0.00000 2.62005 R26 2.04789 -0.00000 -0.00000 -0.00000 -0.00000 2.04789 R27 2.63740 0.00000 0.00000 0.00000 0.00000 2.63741 R28 2.61922 0.00000 -0.00000 0.00000 0.00000 2.61922 R29 2.06056 -0.00000 -0.00000 -0.00000 -0.00000 2.06056 R30 2.58859 -0.00000 -0.00000 -0.00000 -0.00000 2.58859 R31 2.60872 -0.00000 -0.00000 -0.00000 -0.00000 2.60872 R32 2.05107 -0.00000 -0.00000 -0.00000 -0.00000 2.05107 R33 2.65805 -0.00000 -0.00000 -0.00000 -0.00000 2.65805 R34 2.04445 -0.00000 -0.00000 -0.00000 -0.00000 2.04445 R35 2.77887 0.00000 0.00000 0.00000 0.00000 2.77887 R36 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R37 2.64885 0.00000 0.00000 0.00000 0.00000 2.64885 R38 2.61846 0.00000 -0.00000 0.00000 0.00000 2.61846 R39 2.04925 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R40 2.64700 0.00000 0.00000 0.00000 0.00000 2.64700 R41 2.04905 -0.00000 -0.00000 -0.00000 -0.00000 2.04905 R42 2.64870 0.00000 0.00000 0.00000 0.00000 2.64870 R43 2.70164 -0.00000 -0.00000 -0.00000 -0.00000 2.70163 R44 2.61633 -0.00000 -0.00000 -0.00000 -0.00000 2.61633 R45 2.04938 -0.00000 -0.00000 -0.00000 -0.00000 2.04938 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 A1 1.55441 0.00000 -0.00000 0.00000 0.00000 1.55441 A2 1.90757 0.00000 0.00000 0.00000 0.00000 1.90758 A3 1.78743 0.00000 -0.00000 0.00000 0.00000 1.78744 A4 1.78574 0.00000 -0.00000 0.00000 0.00000 1.78574 A5 1.91619 -0.00000 -0.00000 -0.00000 -0.00000 1.91619 A6 2.11313 0.00000 -0.00000 -0.00000 -0.00000 2.11313 A7 2.25311 0.00000 0.00000 0.00000 0.00000 2.25311 A8 1.95702 0.00000 -0.00000 0.00000 0.00000 1.95702 A9 2.01029 -0.00000 0.00000 -0.00000 -0.00000 2.01029 A10 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A11 2.12137 0.00000 -0.00000 -0.00000 -0.00000 2.12137 A12 1.92510 0.00000 0.00000 0.00000 0.00000 1.92510 A13 2.21696 0.00000 -0.00000 0.00000 0.00000 2.21696 A14 2.14112 -0.00000 0.00000 -0.00000 -0.00000 2.14112 A15 1.95332 0.00000 -0.00000 0.00000 0.00000 1.95332 A16 1.87901 -0.00000 0.00000 -0.00000 -0.00000 1.87901 A17 1.90904 0.00000 0.00000 0.00000 0.00000 1.90904 A18 1.92260 -0.00000 -0.00000 -0.00000 -0.00000 1.92259 A19 1.88528 -0.00000 -0.00000 -0.00000 -0.00000 1.88528 A20 1.91458 -0.00000 0.00000 -0.00000 -0.00000 1.91458 A21 1.83684 0.00000 0.00000 0.00000 0.00000 1.83684 A22 1.95725 0.00000 0.00000 0.00000 0.00000 1.95725 A23 1.95678 -0.00000 -0.00000 -0.00000 -0.00000 1.95677 A24 1.93415 -0.00000 -0.00000 -0.00000 -0.00000 1.93414 A25 1.93467 0.00000 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0.00000 3.13932 D98 -0.00200 0.00000 -0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D102 0.00029 0.00000 0.00000 0.00000 0.00000 0.00030 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.971848D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200594 5.357613 7.722625 2 9 0 -0.349337 7.418343 1.467965 3 9 0 2.951216 10.149375 4.814347 4 8 0 2.728624 5.925813 5.047722 5 1 0 1.784073 5.732435 4.979513 6 7 0 5.158713 6.087788 1.633238 7 7 0 4.906123 8.149790 2.526282 8 7 0 4.745501 7.199094 3.471936 9 7 0 1.882092 7.728175 8.746222 10 7 0 -0.104323 9.145853 15.943103 11 6 0 5.152358 7.433122 1.445547 12 6 0 4.894435 5.979843 2.922160 13 6 0 4.413109 7.549084 4.829060 14 6 0 2.912999 7.317260 5.134858 15 6 0 2.013701 8.094605 4.122468 16 6 0 1.193522 7.391186 3.235129 17 6 0 0.434156 8.105898 2.321427 18 6 0 0.418086 9.501364 2.304947 19 6 0 1.256940 10.200103 3.158862 20 6 0 2.044466 9.486396 4.023060 21 6 0 2.561225 7.842534 6.470704 22 6 0 2.205344 7.122090 7.593210 23 6 0 1.770007 5.505039 9.340337 24 6 0 1.643167 6.851891 9.725514 25 6 0 1.271007 7.321208 11.068515 26 6 0 1.071004 6.427686 12.128729 27 6 0 0.717217 6.892784 13.385108 28 6 0 0.559173 8.268432 13.596446 29 6 0 0.758876 9.171308 12.543115 30 6 0 1.111916 8.695871 11.291648 31 6 0 0.193320 8.752282 14.891019 32 1 0 5.340786 7.899644 0.487878 33 1 0 4.803402 5.067397 3.493333 34 1 0 1.167848 6.308437 3.197839 35 1 0 -0.296867 9.996247 1.646988 36 1 0 2.574963 8.920612 6.595642 37 1 0 1.620340 4.621946 9.947135 38 1 0 1.192839 5.359500 11.986996 39 1 0 0.564097 6.196943 14.202472 40 1 0 0.636133 10.235731 12.710582 41 1 0 1.267780 9.385811 10.470061 42 1 0 4.667016 8.597267 4.971182 43 1 0 4.997361 6.932201 5.516075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061836 0.000000 3 F 5.655307 5.436034 0.000000 4 O 2.785099 4.951378 4.235857 0.000000 5 H 2.799758 4.441249 4.571528 0.966553 0.000000 6 N 6.809131 5.668889 5.611506 4.194076 4.765714 7 N 6.489848 5.410628 3.613204 4.005650 4.648564 8 N 5.285448 5.479173 3.704820 2.858695 3.632345 9 N 2.601683 7.618943 4.739713 4.200479 4.263881 10 N 9.340217 14.579916 11.584152 11.709124 11.636914 11 C 7.240329 5.501760 4.855087 4.595882 5.169777 12 C 5.539712 5.628597 4.974080 3.035073 3.737414 13 C 4.250940 5.830518 2.983096 2.349535 3.199169 14 C 3.323292 4.909090 2.850450 1.406311 1.951993 15 C 4.526277 3.617688 2.362141 2.463913 2.523313 16 C 5.028642 2.346064 3.631945 2.790941 2.478525 17 C 6.312394 1.347215 4.089749 4.177324 3.810647 18 C 7.049769 2.372435 3.624053 5.064184 4.819134 19 C 6.720724 3.630075 2.369341 4.899306 4.853112 20 C 5.545990 4.066404 1.373999 3.767725 3.882632 21 C 2.805742 5.803336 2.866554 2.393056 2.698172 22 C 1.769222 6.643251 4.176465 2.860840 2.989987 23 C 1.680516 8.374163 6.591639 4.418433 4.366772 24 C 2.560304 8.513404 6.058379 4.890560 4.878275 25 C 3.989338 9.736813 7.066559 6.349939 6.313746 26 C 4.672770 10.800494 8.419404 7.289736 7.218250 27 C 6.051518 11.976312 9.436847 8.630921 8.552112 28 C 6.757877 12.192133 9.294358 9.125517 9.065495 29 C 6.313473 11.267652 8.093011 8.402027 8.371676 30 C 5.006706 10.013595 6.888478 7.019514 7.005483 31 C 8.181614 13.500084 10.540265 10.550223 10.482745 32 H 8.286391 5.793938 5.430439 5.613517 6.125503 33 H 4.974510 6.014963 5.567959 2.730880 3.430357 34 H 4.737544 2.554644 4.532804 2.450406 1.971262 35 H 8.041617 2.584645 4.539345 6.106309 5.797942 36 H 3.755689 6.091093 2.196460 3.374683 3.660854 37 H 2.413782 9.143073 7.659583 5.189664 5.092864 38 H 4.381830 10.828996 8.802368 7.129718 7.042262 39 H 6.735801 12.825516 10.462168 9.411065 9.314885 40 H 7.150055 11.632079 8.229070 9.037330 9.020359 41 H 4.964365 9.355412 5.950133 6.596014 6.615121 42 H 4.914166 6.231066 2.318966 3.301498 4.064319 43 H 3.894881 6.723891 3.876770 2.525736 3.471679 6 7 8 9 10 6 N 0.000000 7 N 2.261235 0.000000 8 N 2.187820 1.350513 0.000000 9 N 8.001354 6.928937 6.024710 0.000000 10 N 15.550677 14.356455 13.521859 7.599392 0.000000 11 C 1.358379 1.319937 2.080037 8.005095 15.515968 12 C 1.320158 2.205794 1.345737 6.786057 14.302313 13 C 3.592296 2.430370 1.440404 4.667149 12.102844 14 C 4.337762 3.386786 2.477365 3.778037 11.369527 15 C 4.484940 3.304082 2.947518 4.640117 12.054814 16 C 4.470754 3.855042 3.565043 5.564156 12.894025 17 C 5.183418 4.476872 4.553423 6.596756 13.671925 18 C 5.880242 4.692357 5.038733 6.839410 13.652787 19 C 5.870477 4.233258 4.612388 6.141647 12.899663 20 C 5.192334 3.495131 3.582050 5.042416 12.116958 21 C 5.764301 4.599067 3.765327 2.377452 9.926234 22 C 6.731526 5.833021 4.841820 1.342113 8.896679 23 C 8.439331 7.953696 6.794227 2.303882 7.769502 24 C 8.855951 8.010017 6.989440 1.335654 6.853787 25 C 10.279108 9.320428 8.354343 2.435589 5.383537 26 C 11.268551 10.482403 9.435946 3.713555 4.829004 27 C 12.588938 11.706455 10.704759 4.855314 3.506364 28 C 13.001128 11.893636 11.007931 5.056350 2.591697 29 C 12.161089 10.889449 10.102925 4.214338 3.507945 30 C 10.791828 9.566914 8.751639 2.829983 4.828846 31 C 14.405674 13.246141 12.390731 6.454401 1.162054 32 H 2.151237 2.099189 3.122456 8.955010 16.433691 33 H 2.151138 3.232164 2.132590 6.573175 13.989866 34 H 4.292280 4.220932 3.697026 5.771512 13.119112 35 H 6.711154 5.590497 6.048138 7.764736 14.322679 36 H 6.271054 4.752700 4.175212 2.554794 9.726476 37 H 9.153669 8.849357 7.637835 3.340564 7.706610 38 H 11.111205 10.539417 9.408069 4.072875 5.627600 39 H 13.383126 12.609529 11.559968 5.818286 3.488933 40 H 12.663598 11.238502 10.557493 4.853494 3.490745 41 H 10.203223 8.824336 8.114803 2.469161 5.647516 42 H 4.204893 2.496987 2.051533 4.770958 11.977047 43 H 3.976870 3.229506 2.076817 4.557667 11.817375 11 12 13 14 15 11 C 0.000000 12 C 2.087806 0.000000 13 C 3.465270 2.516040 0.000000 14 C 4.317311 3.257423 1.548414 0.000000 15 C 4.177874 3.769826 2.560083 1.561389 0.000000 16 C 4.344737 3.973235 3.596010 2.563404 1.398165 17 C 4.845743 4.977457 4.736068 3.831712 2.395588 18 C 5.237320 5.728853 5.112998 4.359278 2.797917 19 C 5.076013 5.576557 4.447343 3.867542 2.436051 20 C 4.529735 4.650830 3.164377 2.587585 1.395675 21 C 5.668668 4.637418 2.492104 1.477884 2.424362 22 C 6.824617 5.509504 3.563296 2.565611 3.609510 23 C 8.802586 7.154054 5.613888 4.719812 5.830215 24 C 9.011665 7.590575 5.668679 4.785725 5.751153 25 C 10.376846 9.016185 6.989674 6.156658 7.028322 26 C 11.480363 9.978983 8.106317 7.286873 8.232103 27 C 12.748159 11.302915 9.343249 8.547997 9.429832 28 C 13.016891 11.746170 9.604028 8.834234 9.586560 29 C 12.061509 10.947651 8.688595 7.934734 8.581443 30 C 10.717528 9.577713 7.346975 6.561290 7.250646 31 C 14.391420 13.154486 10.977128 10.229302 10.941116 32 H 1.081793 3.132187 4.453014 5.275201 4.931303 33 H 3.148309 1.080316 2.845218 3.366023 4.164400 34 H 4.495749 3.751189 3.838204 2.795590 2.181927 35 H 6.025299 6.686342 6.188542 5.444763 3.883679 36 H 5.948031 5.246193 2.894941 2.195198 2.667187 37 H 9.625739 7.868535 6.523986 5.665129 6.792705 38 H 11.449884 9.811110 8.148648 7.331000 8.366924 39 H 13.613208 12.084883 10.222722 9.433667 10.359004 40 H 12.455999 11.491689 9.143414 8.431677 8.957556 41 H 10.017225 9.040135 6.714727 5.953993 6.520394 42 H 3.744449 3.331834 1.087821 2.177563 2.830735 43 H 4.104162 2.765135 1.092650 2.153639 3.492213 16 17 18 19 20 16 C 0.000000 17 C 1.386471 0.000000 18 C 2.432979 1.395655 0.000000 19 C 2.810667 2.400826 1.386032 0.000000 20 C 2.394753 2.719270 2.365851 1.369822 0.000000 21 C 3.541649 4.670148 4.969738 4.269378 2.993373 22 C 4.482083 5.647715 6.068027 5.480609 4.285066 23 C 6.415876 7.603557 8.203354 7.779300 6.648306 24 C 6.528256 7.606231 7.974042 7.381098 6.294413 25 C 7.834082 8.821996 9.070870 8.417295 7.411121 26 C 8.946479 9.970214 10.314092 9.732637 8.718097 27 C 10.173365 11.133589 11.387016 10.761309 9.804914 28 C 10.417719 11.276884 11.359489 10.637735 9.764182 29 C 9.486641 10.282191 10.249154 9.453607 8.622259 30 C 8.161885 9.015115 9.049365 8.271998 7.370682 31 C 11.777639 12.588506 12.610347 11.868909 11.048901 32 H 5.000571 5.242086 5.486367 5.394818 5.087339 33 H 4.300918 5.449419 6.348489 6.247714 5.236400 34 H 1.083695 2.130087 3.399144 3.892881 3.398363 35 H 3.395554 2.136043 1.090402 2.177530 3.374537 36 H 3.942153 4.849302 4.837298 3.896888 2.686953 37 H 7.273369 8.467372 9.146429 8.793665 7.677071 38 H 8.984594 10.076782 10.559231 10.068341 9.010039 39 H 11.050114 12.034128 12.348750 11.767185 10.799649 40 H 9.908902 10.607145 10.433795 9.571939 8.832776 41 H 7.505217 8.290557 8.210019 7.356414 6.494396 42 H 4.066162 5.017943 5.097019 4.181172 2.926987 43 H 4.458988 5.692643 6.154811 5.497853 4.180024 21 22 23 24 25 21 C 0.000000 22 C 1.380474 0.000000 23 C 3.784799 2.420088 0.000000 24 C 3.523917 2.221660 1.406578 0.000000 25 C 4.803781 3.604218 2.556183 1.470515 0.000000 26 C 6.019618 4.726506 3.019108 2.506544 1.400870 27 C 7.218820 5.984412 4.403904 3.775140 2.420089 28 C 7.413893 6.329520 5.216984 4.262129 2.791841 29 C 6.472115 5.549156 4.972092 3.755068 2.420659 30 C 5.105897 4.165431 3.797645 2.476946 1.401712 31 C 8.794108 7.743629 6.621224 5.691747 4.221483 32 H 6.597228 7.805211 9.841271 10.005203 11.351104 33 H 4.646878 5.270736 6.601551 7.211906 8.656839 34 H 3.873835 4.588869 6.224013 6.567482 7.936240 35 H 6.006280 7.062534 9.144974 8.883315 9.918631 36 H 1.085381 2.089603 4.455048 3.865741 4.925951 37 H 4.831462 3.483377 1.081876 2.241048 2.943730 38 H 6.202210 4.841203 2.712767 2.746694 2.167491 39 H 8.153326 6.872550 5.057006 4.651506 3.403730 40 H 6.954815 6.192309 5.918080 4.623324 3.404981 41 H 4.477673 3.778853 4.072947 2.667585 2.149591 42 H 2.693054 3.887287 6.086382 5.898616 7.094975 43 H 2.770340 3.485098 5.203613 5.382978 6.698256 26 27 28 29 30 26 C 0.000000 27 C 1.385629 0.000000 28 C 2.409255 1.400731 0.000000 29 C 2.792240 2.429477 1.401632 0.000000 30 C 2.418066 2.790964 2.408386 1.384503 0.000000 31 C 3.715417 2.449484 1.429643 2.451141 3.715168 32 H 12.486277 13.737892 13.958309 12.959157 11.629220 33 H 9.505327 10.857078 11.416348 10.728412 9.359840 34 H 8.932212 10.213960 10.599203 9.782509 8.438763 35 H 11.156729 12.183731 12.104037 10.978192 9.833367 36 H 6.252330 7.325309 7.314370 6.223621 4.923768 37 H 2.884757 4.218056 5.266917 5.308289 4.320078 38 H 1.084414 2.128824 3.384339 3.876528 3.409022 39 H 2.147232 1.084309 2.158323 3.411489 3.875261 40 H 3.876710 3.411284 2.158923 1.084485 2.147304 41 H 3.397117 3.875022 3.394841 2.145355 1.084120 42 H 8.298726 9.449884 9.559167 8.540330 7.252361 43 H 7.707011 8.957838 9.315333 8.506330 7.180840 31 32 33 34 35 31 C 0.000000 32 H 15.319069 0.000000 33 H 12.835049 4.164512 0.000000 34 H 11.985515 5.223910 3.852888 0.000000 35 H 13.311352 6.125553 7.329071 4.260336 0.000000 36 H 8.632141 6.782103 5.425636 4.510931 5.821819 37 H 6.598338 10.680007 7.209845 6.971513 10.072300 38 H 4.576392 12.485491 9.233840 8.840271 11.429541 39 H 2.672327 14.622108 11.572953 11.021747 13.145956 40 H 2.674138 13.303591 11.359379 10.305273 11.105447 41 H 4.593550 10.883108 8.934431 7.897179 8.981501 42 H 10.883067 4.587010 3.829180 4.541769 6.135759 43 H 10.690234 5.131924 2.758006 4.519787 7.237890 36 37 38 39 40 36 H 0.000000 37 H 5.533746 0.000000 38 H 6.607457 2.210832 0.000000 39 H 8.326213 4.658773 2.450502 0.000000 40 H 6.548366 6.334027 4.960961 4.306128 0.000000 41 H 4.115369 4.805430 4.303241 4.959329 2.478160 42 H 2.668352 7.060135 8.471994 10.383266 8.878676 43 H 3.314703 6.031239 7.669459 9.779976 9.038504 41 42 43 41 H 0.000000 42 H 6.512624 0.000000 43 H 6.668730 1.782830 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167663 0.0585070 0.0553836 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6501450800 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= 0.000061 -0.000037 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3341 2671. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2448 2226. Error on total polarization charges = 0.01019 SCF Done: E(RPBE1PBE) = -1753.10334361 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 -0.000000021 -0.000000039 0.000000585 2 9 -0.000001416 -0.000000290 0.000000645 3 9 -0.000000395 -0.000000207 -0.000000139 4 8 -0.000000820 -0.000000383 -0.000000135 5 1 -0.000000518 -0.000000068 0.000000159 6 7 -0.000001634 -0.000000709 -0.000000832 7 7 -0.000000817 -0.000000614 -0.000001016 8 7 -0.000001206 -0.000000769 -0.000000754 9 7 0.000000630 0.000000109 -0.000000249 10 7 0.000002660 0.000000862 0.000000601 11 6 -0.000001570 -0.000000025 -0.000000854 12 6 -0.000001145 -0.000000482 -0.000000498 13 6 -0.000000973 -0.000000471 -0.000000498 14 6 -0.000000689 0.000000301 0.000000375 15 6 -0.000000585 -0.000000555 -0.000000133 16 6 -0.000000770 0.000000094 0.000000319 17 6 -0.000001620 -0.000000138 0.000000221 18 6 -0.000001181 -0.000000529 0.000000496 19 6 -0.000000782 -0.000000020 0.000000247 20 6 -0.000000603 -0.000000360 -0.000000484 21 6 -0.000000035 -0.000000476 -0.000000512 22 6 0.000000199 0.000000328 0.000000334 23 6 0.000000670 0.000000363 -0.000000229 24 6 0.000000618 0.000000178 0.000000759 25 6 0.000001134 0.000000492 0.000000251 26 6 0.000001527 0.000000390 -0.000000055 27 6 0.000001709 0.000000884 0.000000771 28 6 0.000002002 0.000000443 0.000000282 29 6 0.000001600 0.000000682 0.000000418 30 6 0.000001350 0.000000081 0.000000039 31 6 0.000002171 0.000000711 0.000000427 32 1 -0.000001757 -0.000000707 -0.000000992 33 1 -0.000001165 -0.000000329 -0.000000386 34 1 -0.000001183 -0.000000277 0.000000595 35 1 -0.000001403 -0.000000332 0.000000404 36 1 -0.000000061 0.000000047 -0.000000251 37 1 0.000000661 0.000000199 0.000000362 38 1 0.000001289 0.000000439 0.000000452 39 1 0.000001966 0.000000664 0.000000533 40 1 0.000001773 0.000000487 0.000000214 41 1 0.000001079 0.000000362 0.000000080 42 1 -0.000000482 -0.000000246 -0.000000899 43 1 -0.000000209 -0.000000095 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002660 RMS 0.000000813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000109 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 27 DE= -6.78D-11 DEPred=-3.97D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 1.47D-04 DXMaxT set to 1.43D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00260 0.00517 0.00672 0.00868 Eigenvalues --- 0.01155 0.01488 0.01532 0.01710 0.01796 Eigenvalues --- 0.01837 0.01865 0.01921 0.02056 0.02076 Eigenvalues --- 0.02079 0.02138 0.02143 0.02159 0.02179 Eigenvalues --- 0.02182 0.02190 0.02210 0.02215 0.02255 Eigenvalues --- 0.02309 0.02355 0.02404 0.02462 0.02503 Eigenvalues --- 0.02540 0.03596 0.04766 0.05025 0.05505 Eigenvalues --- 0.05689 0.06362 0.06706 0.07166 0.07419 Eigenvalues --- 0.07700 0.08498 0.09493 0.11377 0.12738 Eigenvalues --- 0.14899 0.15718 0.15877 0.15919 0.15981 Eigenvalues --- 0.15996 0.16005 0.16010 0.16024 0.16084 Eigenvalues --- 0.16246 0.16264 0.18766 0.21836 0.22036 Eigenvalues --- 0.22575 0.23006 0.23360 0.23628 0.23840 Eigenvalues --- 0.23846 0.23980 0.24274 0.24736 0.24952 Eigenvalues --- 0.25095 0.25178 0.25392 0.25840 0.26151 Eigenvalues --- 0.27644 0.28357 0.32443 0.33056 0.34366 Eigenvalues --- 0.34663 0.34868 0.34977 0.35246 0.35324 Eigenvalues --- 0.35370 0.35393 0.35449 0.35533 0.35779 Eigenvalues --- 0.35846 0.35908 0.36574 0.37205 0.40067 Eigenvalues --- 0.40523 0.40922 0.41239 0.41913 0.42487 Eigenvalues --- 0.43239 0.44232 0.44922 0.45680 0.45904 Eigenvalues --- 0.46618 0.46794 0.46881 0.47370 0.48799 Eigenvalues --- 0.49149 0.51354 0.51807 0.52298 0.52540 Eigenvalues --- 0.53953 0.54459 0.55124 0.55800 0.57431 Eigenvalues --- 0.60304 0.66010 1.26871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.05918043D-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: 0.20836 0.79164 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34335 0.00000 -0.00000 0.00000 0.00000 3.34335 R2 3.17571 -0.00000 0.00000 -0.00000 -0.00000 3.17571 R3 2.54587 -0.00000 0.00000 0.00000 0.00000 2.54587 R4 2.59648 0.00000 -0.00000 0.00000 0.00000 2.59648 R5 1.82652 -0.00000 0.00000 -0.00000 -0.00000 1.82652 R6 2.65754 0.00000 0.00000 0.00000 0.00000 2.65754 R7 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R8 2.49474 0.00000 0.00000 -0.00000 0.00000 2.49474 R9 2.55210 0.00000 -0.00000 0.00000 0.00000 2.55210 R10 2.49432 -0.00000 -0.00000 0.00000 -0.00000 2.49432 R11 2.54307 -0.00000 -0.00000 0.00000 -0.00000 2.54307 R12 2.72197 0.00000 0.00000 -0.00000 0.00000 2.72197 R13 2.53623 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0.00000 -0.00000 0.00000 0.00000 1.78574 A5 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A6 2.11313 -0.00000 0.00000 -0.00000 -0.00000 2.11313 A7 2.25311 0.00000 -0.00000 0.00000 0.00000 2.25311 A8 1.95702 0.00000 -0.00000 0.00000 -0.00000 1.95702 A9 2.01029 -0.00000 0.00000 -0.00000 -0.00000 2.01029 A10 2.15150 0.00000 -0.00000 0.00000 0.00000 2.15150 A11 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A12 1.92510 -0.00000 -0.00000 0.00000 -0.00000 1.92510 A13 2.21696 0.00000 -0.00000 0.00000 0.00000 2.21696 A14 2.14112 -0.00000 0.00000 -0.00000 -0.00000 2.14112 A15 1.95332 0.00000 -0.00000 0.00000 0.00000 1.95332 A16 1.87901 -0.00000 0.00000 -0.00000 -0.00000 1.87901 A17 1.90904 0.00000 -0.00000 0.00000 0.00000 1.90905 A18 1.92259 0.00000 0.00000 -0.00000 -0.00000 1.92259 A19 1.88528 0.00000 0.00000 0.00000 0.00000 1.88528 A20 1.91458 -0.00000 0.00000 -0.00000 -0.00000 1.91458 A21 1.83684 0.00000 -0.00000 0.00000 0.00000 1.83684 A22 1.95725 -0.00000 -0.00000 0.00000 0.00000 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-0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D96 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D101 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D102 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 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=-2.795770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200563 5.357615 7.722621 2 9 0 -0.349310 7.418364 1.467925 3 9 0 2.951216 10.149376 4.814352 4 8 0 2.728597 5.925815 5.047721 5 1 0 1.784046 5.732443 4.979500 6 7 0 5.158710 6.087776 1.633252 7 7 0 4.906139 8.149780 2.526298 8 7 0 4.745495 7.199083 3.471949 9 7 0 1.882078 7.728178 8.746222 10 7 0 -0.104290 9.145843 15.943120 11 6 0 5.152375 7.433111 1.445564 12 6 0 4.894419 5.979831 2.922172 13 6 0 4.413095 7.549075 4.829070 14 6 0 2.912981 7.317261 5.134858 15 6 0 2.013699 8.094612 4.122458 16 6 0 1.193527 7.391198 3.235108 17 6 0 0.434175 8.105914 2.321397 18 6 0 0.418114 9.501380 2.304917 19 6 0 1.256962 10.200114 3.158843 20 6 0 2.044472 9.486402 4.023051 21 6 0 2.561204 7.842536 6.470702 22 6 0 2.205321 7.122092 7.593207 23 6 0 1.769984 5.505041 9.340335 24 6 0 1.643154 6.851894 9.725514 25 6 0 1.271005 7.321209 11.068519 26 6 0 1.071071 6.427688 12.128748 27 6 0 0.717292 6.892784 13.385129 28 6 0 0.559189 8.268427 13.596457 29 6 0 0.758824 9.171301 12.543111 30 6 0 1.111857 8.695866 11.291640 31 6 0 0.193345 8.752274 14.891033 32 1 0 5.340818 7.899633 0.487898 33 1 0 4.803368 5.067386 3.493342 34 1 0 1.167847 6.308449 3.197819 35 1 0 -0.296825 9.996267 1.646947 36 1 0 2.574946 8.920614 6.595640 37 1 0 1.620311 4.621949 9.947131 38 1 0 1.192957 5.359507 11.987024 39 1 0 0.564226 6.196945 14.202506 40 1 0 0.636036 10.235720 12.710569 41 1 0 1.267668 9.385804 10.470042 42 1 0 4.667006 8.597256 4.971194 43 1 0 4.997339 6.932189 5.516090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061852 0.000000 3 F 5.655305 5.436034 0.000000 4 O 2.785096 4.951378 4.235857 0.000000 5 H 2.799766 4.441249 4.571527 0.966552 0.000000 6 N 6.809125 5.668870 5.611508 4.194077 4.765711 7 N 6.489845 5.410625 3.613211 4.005656 4.648568 8 N 5.285442 5.479163 3.704823 2.858697 3.632344 9 N 2.601684 7.618968 4.739711 4.200478 4.263890 10 N 9.340215 14.579968 11.584156 11.709122 11.636927 11 C 7.240326 5.501750 4.855093 4.595887 5.169780 12 C 5.539704 5.628579 4.974081 3.035072 3.737408 13 C 4.250933 5.830513 2.983098 2.349535 3.199169 14 C 3.323291 4.909089 2.850449 1.406311 1.951994 15 C 4.526283 3.617688 2.362141 2.463913 2.523312 16 C 5.028653 2.346065 3.631945 2.790941 2.478525 17 C 6.312407 1.347215 4.089749 4.177325 3.810647 18 C 7.049781 2.372436 3.624053 5.064184 4.819134 19 C 6.720732 3.630076 2.369341 4.899306 4.853112 20 C 5.545994 4.066404 1.374000 3.767725 3.882631 21 C 2.805742 5.803343 2.866551 2.393055 2.698175 22 C 1.769223 6.643267 4.176463 2.860839 2.989994 23 C 1.680515 8.374189 6.591636 4.418430 4.366782 24 C 2.560304 8.513435 6.058377 4.890558 4.878286 25 C 3.989337 9.736850 7.066558 6.349938 6.313758 26 C 4.672768 10.800558 8.419399 7.289733 7.218271 27 C 6.051515 11.976378 9.436844 8.630919 8.552132 28 C 6.757875 12.192180 9.294360 9.125516 9.065507 29 C 6.313472 11.267674 8.093017 8.402027 8.371680 30 C 5.006706 10.013611 6.888483 7.019513 7.005486 31 C 8.181612 13.500134 10.540268 10.550221 10.482757 32 H 8.286390 5.793931 5.430446 5.613523 6.125507 33 H 4.974498 6.014940 5.567958 2.730874 3.430346 34 H 4.737554 2.554644 4.532803 2.450406 1.971262 35 H 8.041632 2.584645 4.539346 6.106309 5.797942 36 H 3.755690 6.091099 2.196457 3.374683 3.660856 37 H 2.413782 9.143100 7.659581 5.189661 5.092874 38 H 4.381827 10.829077 8.802360 7.129714 7.042290 39 H 6.735799 12.825597 10.462164 9.411063 9.314910 40 H 7.150054 11.632086 8.229080 9.037330 9.020358 41 H 4.964365 9.355402 5.950143 6.596014 6.615115 42 H 4.914160 6.231060 2.318968 3.301498 4.064319 43 H 3.894870 6.723887 3.876770 2.525738 3.471682 6 7 8 9 10 6 N 0.000000 7 N 2.261235 0.000000 8 N 2.187820 1.350513 0.000000 9 N 8.001349 6.928935 6.024704 0.000000 10 N 15.550668 14.356449 13.521849 7.599393 0.000000 11 C 1.358379 1.319937 2.080038 8.005093 15.515963 12 C 1.320158 2.205794 1.345737 6.786050 14.302301 13 C 3.592296 2.430370 1.440404 4.667141 12.102832 14 C 4.337762 3.386791 2.477366 3.778037 11.369528 15 C 4.484934 3.304085 2.947515 4.640128 12.054833 16 C 4.470742 3.855042 3.565036 5.564174 12.894056 17 C 5.183402 4.476870 4.553415 6.596778 13.671968 18 C 5.880227 4.692355 5.038725 6.839433 13.652834 19 C 5.870468 4.233258 4.612383 6.141664 12.899699 20 C 5.192329 3.495134 3.582047 5.042427 12.116980 21 C 5.764300 4.599070 3.765326 2.377452 9.926236 22 C 6.731522 5.833020 4.841816 1.342114 8.896680 23 C 8.439323 7.953691 6.794218 2.303882 7.769499 24 C 8.855943 8.010012 6.989431 1.335654 6.853786 25 C 10.279099 9.320422 8.354333 2.435590 5.383536 26 C 11.268530 10.482384 9.435921 3.713554 4.829003 27 C 12.588918 11.706438 10.704737 4.855314 3.506364 28 C 13.001119 11.893631 11.007920 5.056350 2.591697 29 C 12.161091 10.889456 10.102929 4.214341 3.507945 30 C 10.791832 9.566923 8.751644 2.829985 4.828846 31 C 14.405665 13.246135 12.390721 6.454402 1.162054 32 H 2.151237 2.099189 3.122457 8.955009 16.433688 33 H 2.151139 3.232164 2.132589 6.573165 13.989850 34 H 4.292267 4.220932 3.697018 5.771528 13.119140 35 H 6.711136 5.590492 6.048128 7.764763 14.322739 36 H 6.271053 4.752703 4.175212 2.554794 9.726480 37 H 9.153661 8.849351 7.637826 3.340563 7.706604 38 H 11.111173 10.539386 9.408032 4.072872 5.627601 39 H 13.383100 12.609504 11.559937 5.818285 3.488933 40 H 12.663608 11.238518 10.557505 4.853497 3.490745 41 H 10.203238 8.824357 8.114822 2.469166 5.647516 42 H 4.204893 2.496985 2.051532 4.770950 11.977035 43 H 3.976872 3.229505 2.076818 4.557653 11.817353 11 12 13 14 15 11 C 0.000000 12 C 2.087806 0.000000 13 C 3.465270 2.516040 0.000000 14 C 4.317314 3.257421 1.548414 0.000000 15 C 4.177874 3.769818 2.560081 1.561389 0.000000 16 C 4.344733 3.973221 3.596006 2.563404 1.398164 17 C 4.845736 4.977442 4.736063 3.831712 2.395588 18 C 5.237313 5.728840 5.112994 4.359277 2.797917 19 C 5.076009 5.576548 4.447341 3.867541 2.436051 20 C 4.529735 4.650824 3.164376 2.587585 1.395675 21 C 5.668669 4.637416 2.492103 1.477884 2.424367 22 C 6.824616 5.509499 3.563290 2.565610 3.609517 23 C 8.802581 7.154043 5.613877 4.719811 5.830224 24 C 9.011660 7.590565 5.668668 4.785724 5.751164 25 C 10.376841 9.016174 6.989662 6.156658 7.028336 26 C 11.480346 9.978958 8.106289 7.286869 8.232123 27 C 12.748143 11.302891 9.343224 8.547994 9.429854 28 C 13.016885 11.746159 9.604016 8.834235 9.586577 29 C 12.061515 10.947652 8.688598 7.934738 8.581454 30 C 10.717535 9.577715 7.346980 6.561294 7.250655 31 C 14.391415 13.154474 10.977116 10.229303 10.941134 32 H 1.081793 3.132187 4.453014 5.275205 4.931305 33 H 3.148310 1.080316 2.845217 3.366018 4.164389 34 H 4.495746 3.751174 3.838199 2.795589 2.181926 35 H 6.025288 6.686326 6.188538 5.444763 3.883679 36 H 5.948032 5.246191 2.894941 2.195198 2.667191 37 H 9.625734 7.868525 6.523976 5.665128 6.792714 38 H 11.449856 9.811073 8.148607 7.330993 8.366947 39 H 13.613184 12.084852 10.222688 9.433663 10.359029 40 H 12.456013 11.491698 9.143427 8.431683 8.957563 41 H 10.017243 9.040150 6.714748 5.954000 6.520396 42 H 3.744447 3.331835 1.087821 2.177563 2.830732 43 H 4.104162 2.765139 1.092650 2.153640 3.492212 16 17 18 19 20 16 C 0.000000 17 C 1.386471 0.000000 18 C 2.432979 1.395655 0.000000 19 C 2.810667 2.400826 1.386032 0.000000 20 C 2.394753 2.719270 2.365850 1.369822 0.000000 21 C 3.541654 4.670155 4.969744 4.269383 2.993376 22 C 4.482095 5.647729 6.068042 5.480619 4.285073 23 C 6.415893 7.603579 8.203376 7.779315 6.648314 24 C 6.528276 7.606257 7.974068 7.381117 6.294424 25 C 7.834107 8.822028 9.070903 8.417319 7.411136 26 C 8.946517 9.970266 10.314144 9.732674 8.718116 27 C 10.173404 11.133643 11.387071 10.761348 9.804936 28 C 10.417747 11.276923 11.359530 10.637766 9.764201 29 C 9.486656 10.282211 10.249177 9.453628 8.622273 30 C 8.161896 9.015129 9.049382 8.272014 7.370692 31 C 11.777669 12.588547 12.610392 11.868943 11.048921 32 H 5.000569 5.242081 5.486362 5.394816 5.087341 33 H 4.300900 5.449400 6.348472 6.247702 5.236391 34 H 1.083695 2.130087 3.399144 3.892881 3.398362 35 H 3.395554 2.136042 1.090402 2.177530 3.374538 36 H 3.942157 4.849307 4.837304 3.896893 2.686956 37 H 7.273386 8.467394 9.146451 8.793680 7.677079 38 H 8.984642 10.076846 10.559293 10.068383 9.010061 39 H 11.050162 12.034194 12.348816 11.767231 10.799674 40 H 9.908908 10.607153 10.433807 9.571953 8.832787 41 H 7.505213 8.290551 8.210016 7.356415 6.494400 42 H 4.066157 5.017938 5.097014 4.181168 2.926985 43 H 4.458986 5.692640 6.154808 5.497850 4.180022 21 22 23 24 25 21 C 0.000000 22 C 1.380474 0.000000 23 C 3.784798 2.420088 0.000000 24 C 3.523916 2.221660 1.406578 0.000000 25 C 4.803781 3.604218 2.556182 1.470515 0.000000 26 C 6.019615 4.726505 3.019106 2.506543 1.400870 27 C 7.218819 5.984411 4.403902 3.775139 2.420089 28 C 7.413894 6.329521 5.216982 4.262129 2.791840 29 C 6.472120 5.549158 4.972090 3.755068 2.420659 30 C 5.105901 4.165434 3.797643 2.476946 1.401712 31 C 8.794109 7.743630 6.621221 5.691747 4.221482 32 H 6.597231 7.805211 9.841268 10.005200 11.351101 33 H 4.646873 5.270727 6.601537 7.211893 8.656825 34 H 3.873840 4.588879 6.224029 6.567500 7.936262 35 H 6.006288 7.062551 9.145000 8.883347 9.918671 36 H 1.085381 2.089604 4.455047 3.865741 4.925952 37 H 4.831461 3.483376 1.081876 2.241047 2.943727 38 H 6.202204 4.841199 2.712767 2.746693 2.167491 39 H 8.153323 6.872548 5.057004 4.651505 3.403730 40 H 6.954821 6.192312 5.918078 4.623323 3.404980 41 H 4.477681 3.778857 4.072945 2.667585 2.149591 42 H 2.693053 3.887282 6.086372 5.898605 7.094963 43 H 2.770337 3.485088 5.203596 5.382959 6.698236 26 27 28 29 30 26 C 0.000000 27 C 1.385629 0.000000 28 C 2.409255 1.400731 0.000000 29 C 2.792240 2.429477 1.401632 0.000000 30 C 2.418066 2.790965 2.408386 1.384503 0.000000 31 C 3.715417 2.449484 1.429643 2.451141 3.715168 32 H 12.486262 13.737879 13.958305 12.959165 11.629228 33 H 9.505298 10.857051 11.416332 10.728409 9.359839 34 H 8.932249 10.213998 10.599229 9.782520 8.438771 35 H 11.156793 12.183799 12.104089 10.978221 9.833389 36 H 6.252327 7.325308 7.314373 6.223628 4.923775 37 H 2.884755 4.218052 5.266911 5.308283 4.320073 38 H 1.084414 2.128825 3.384339 3.876529 3.409022 39 H 2.147233 1.084309 2.158323 3.411489 3.875261 40 H 3.876710 3.411284 2.158923 1.084485 2.147304 41 H 3.397117 3.875023 3.394841 2.145355 1.084120 42 H 8.298696 9.449856 9.559155 8.540336 7.252369 43 H 7.706967 8.957797 9.315311 8.506329 7.180843 31 32 33 34 35 31 C 0.000000 32 H 15.319066 0.000000 33 H 12.835034 4.164512 0.000000 34 H 11.985542 5.223909 3.852868 0.000000 35 H 13.311409 6.125544 7.329052 4.260337 0.000000 36 H 8.632144 6.782106 5.425632 4.510934 5.821826 37 H 6.598332 10.680003 7.209831 6.971530 10.072327 38 H 4.576392 12.485466 9.233799 8.840319 11.429618 39 H 2.672327 14.622087 11.572918 11.021793 13.146038 40 H 2.674138 13.303607 11.359384 10.305275 11.105462 41 H 4.593550 10.883127 8.934442 7.897171 8.981498 42 H 10.883055 4.587008 3.829181 4.541764 6.135753 43 H 10.690211 5.131923 2.758011 4.519784 7.237887 36 37 38 39 40 36 H 0.000000 37 H 5.533746 0.000000 38 H 6.607450 2.210833 0.000000 39 H 8.326210 4.658770 2.450503 0.000000 40 H 6.548376 6.334020 4.960961 4.306129 0.000000 41 H 4.115382 4.805425 4.303241 4.959329 2.478160 42 H 2.668352 7.060126 8.471948 10.383228 8.878694 43 H 3.314702 6.031223 7.669396 9.779923 9.038518 41 42 43 41 H 0.000000 42 H 6.512652 0.000000 43 H 6.668756 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167673 0.0585069 0.0553835 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6498943526 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= -0.000054 0.000029 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3195 994. Error on total polarization charges = 0.01019 SCF Done: E(RPBE1PBE) = -1753.10334361 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 0.000000005 -0.000000038 0.000000323 2 9 -0.000001429 -0.000000221 0.000000677 3 9 -0.000000450 -0.000000239 -0.000000248 4 8 -0.000000545 -0.000000306 -0.000000250 5 1 -0.000000755 -0.000000085 0.000000258 6 7 -0.000001468 -0.000000752 -0.000000849 7 7 -0.000000981 -0.000000475 -0.000000899 8 7 -0.000001022 -0.000000643 -0.000000863 9 7 0.000000605 0.000000139 -0.000000213 10 7 0.000002675 0.000000823 0.000000487 11 6 -0.000001660 -0.000000282 -0.000000593 12 6 -0.000001307 -0.000000410 -0.000000611 13 6 -0.000000895 -0.000000378 -0.000000515 14 6 -0.000000634 0.000000149 0.000000197 15 6 -0.000000581 -0.000000520 0.000000012 16 6 -0.000000855 -0.000000038 0.000000297 17 6 -0.000001471 -0.000000070 0.000000312 18 6 -0.000001149 -0.000000556 0.000000456 19 6 -0.000000887 -0.000000177 0.000000120 20 6 -0.000000567 -0.000000219 -0.000000333 21 6 -0.000000035 -0.000000272 -0.000000539 22 6 0.000000186 0.000000290 0.000000390 23 6 0.000000722 0.000000265 -0.000000056 24 6 0.000000629 0.000000185 0.000000733 25 6 0.000001136 0.000000500 0.000000154 26 6 0.000001456 0.000000464 0.000000130 27 6 0.000001718 0.000000906 0.000000612 28 6 0.000001992 0.000000471 0.000000272 29 6 0.000001634 0.000000514 0.000000440 30 6 0.000001328 0.000000167 0.000000091 31 6 0.000002172 0.000000759 0.000000550 32 1 -0.000001755 -0.000000724 -0.000000973 33 1 -0.000001174 -0.000000415 -0.000000445 34 1 -0.000001184 -0.000000282 0.000000503 35 1 -0.000001408 -0.000000279 0.000000441 36 1 -0.000000065 0.000000021 -0.000000195 37 1 0.000000634 0.000000200 0.000000374 38 1 0.000001267 0.000000412 0.000000450 39 1 0.000001955 0.000000648 0.000000563 40 1 0.000001775 0.000000519 0.000000226 41 1 0.000001099 0.000000362 0.000000072 42 1 -0.000000484 -0.000000226 -0.000000872 43 1 -0.000000229 -0.000000187 -0.000000682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002675 RMS 0.000000802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000076 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 28 DE= -1.82D-12 DEPred=-2.80D-11 R= 6.51D-02 Trust test= 6.51D-02 RLast= 1.20D-04 DXMaxT set to 7.13D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00263 0.00518 0.00652 0.00821 Eigenvalues --- 0.01157 0.01501 0.01535 0.01711 0.01796 Eigenvalues --- 0.01844 0.01878 0.01902 0.02057 0.02075 Eigenvalues --- 0.02080 0.02138 0.02142 0.02145 0.02179 Eigenvalues --- 0.02181 0.02183 0.02210 0.02215 0.02246 Eigenvalues --- 0.02305 0.02371 0.02406 0.02459 0.02503 Eigenvalues --- 0.02544 0.03602 0.04782 0.05016 0.05497 Eigenvalues --- 0.05725 0.06360 0.06700 0.07181 0.07413 Eigenvalues --- 0.07704 0.08498 0.09491 0.11393 0.12735 Eigenvalues --- 0.14899 0.15725 0.15906 0.15930 0.15935 Eigenvalues --- 0.15998 0.16006 0.16014 0.16020 0.16092 Eigenvalues --- 0.16215 0.16306 0.18773 0.21793 0.22033 Eigenvalues --- 0.22584 0.22988 0.23240 0.23645 0.23805 Eigenvalues --- 0.23840 0.23971 0.24243 0.24800 0.24938 Eigenvalues --- 0.25128 0.25171 0.25441 0.25843 0.26175 Eigenvalues --- 0.27660 0.28386 0.32395 0.32842 0.34349 Eigenvalues --- 0.34493 0.34812 0.34977 0.35248 0.35324 Eigenvalues --- 0.35367 0.35384 0.35449 0.35534 0.35780 Eigenvalues --- 0.35858 0.35900 0.36529 0.37132 0.40033 Eigenvalues --- 0.40481 0.40911 0.41229 0.41877 0.42485 Eigenvalues --- 0.43146 0.44271 0.45002 0.45687 0.45951 Eigenvalues --- 0.46627 0.46808 0.46925 0.47386 0.48877 Eigenvalues --- 0.49143 0.51224 0.51776 0.52321 0.52430 Eigenvalues --- 0.53736 0.54451 0.55290 0.55734 0.57494 Eigenvalues --- 0.60094 0.65315 1.26893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.11532775D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.63082070D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34335 0.00000 0.00000 0.00000 0.00000 3.34335 R2 3.17571 -0.00000 0.00000 -0.00000 -0.00000 3.17571 R3 2.54587 -0.00000 0.00000 0.00000 0.00000 2.54587 R4 2.59648 0.00000 0.00000 0.00000 0.00000 2.59648 R5 1.82652 0.00000 0.00000 -0.00000 -0.00000 1.82652 R6 2.65754 0.00000 0.00000 0.00000 0.00000 2.65754 R7 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R8 2.49474 0.00000 0.00000 0.00000 0.00000 2.49474 R9 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R10 2.49432 -0.00000 0.00000 -0.00000 -0.00000 2.49432 R11 2.54307 -0.00000 0.00000 -0.00000 -0.00000 2.54307 R12 2.72197 0.00000 0.00000 0.00000 0.00000 2.72197 R13 2.53623 -0.00000 0.00000 0.00000 0.00000 2.53623 R14 2.52402 0.00000 0.00000 0.00000 0.00000 2.52402 R15 2.19596 -0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04429 0.00000 0.00000 0.00000 0.00000 2.04429 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92608 -0.00000 0.00000 0.00000 0.00000 2.92608 R19 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R20 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R21 2.95060 -0.00000 0.00000 -0.00000 -0.00000 2.95060 R22 2.79280 -0.00000 0.00000 -0.00000 -0.00000 2.79280 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63744 -0.00000 0.00000 -0.00000 -0.00000 2.63744 R25 2.62005 0.00000 0.00000 0.00000 0.00000 2.62005 R26 2.04789 0.00000 0.00000 0.00000 0.00000 2.04789 R27 2.63741 -0.00000 0.00000 -0.00000 -0.00000 2.63741 R28 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R29 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R30 2.58859 0.00000 0.00000 -0.00000 -0.00000 2.58859 R31 2.60872 0.00000 0.00000 -0.00000 -0.00000 2.60872 R32 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R33 2.65805 0.00000 0.00000 0.00000 0.00000 2.65805 R34 2.04445 0.00000 0.00000 0.00000 0.00000 2.04445 R35 2.77887 -0.00000 0.00000 -0.00000 -0.00000 2.77887 R36 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R37 2.64885 -0.00000 0.00000 -0.00000 -0.00000 2.64885 R38 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R39 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R40 2.64700 -0.00000 0.00000 -0.00000 -0.00000 2.64700 R41 2.04905 0.00000 0.00000 -0.00000 -0.00000 2.04905 R42 2.64870 -0.00000 0.00000 -0.00000 -0.00000 2.64870 R43 2.70163 0.00000 0.00000 -0.00000 -0.00000 2.70163 R44 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R45 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55441 -0.00000 0.00000 -0.00000 -0.00000 1.55441 A2 1.90758 -0.00000 0.00000 -0.00000 -0.00000 1.90758 A3 1.78744 -0.00000 0.00000 -0.00000 -0.00000 1.78744 A4 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A5 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A6 2.11313 -0.00000 0.00000 -0.00000 -0.00000 2.11313 A7 2.25311 -0.00000 0.00000 0.00000 0.00000 2.25311 A8 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A9 2.01029 0.00000 0.00000 0.00000 0.00000 2.01029 A10 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A11 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A12 1.92510 -0.00000 0.00000 -0.00000 -0.00000 1.92510 A13 2.21696 0.00000 0.00000 0.00000 0.00000 2.21696 A14 2.14112 -0.00000 0.00000 -0.00000 -0.00000 2.14112 A15 1.95332 -0.00000 0.00000 -0.00000 -0.00000 1.95332 A16 1.87901 -0.00000 0.00000 -0.00000 -0.00000 1.87901 A17 1.90905 0.00000 0.00000 0.00000 0.00000 1.90905 A18 1.92259 0.00000 0.00000 -0.00000 -0.00000 1.92259 A19 1.88528 0.00000 0.00000 0.00000 0.00000 1.88529 A20 1.91458 -0.00000 0.00000 -0.00000 -0.00000 1.91458 A21 1.83684 0.00000 0.00000 0.00000 0.00000 1.83684 A22 1.95725 -0.00000 0.00000 -0.00000 -0.00000 1.95725 A23 1.95677 0.00000 0.00000 -0.00000 -0.00000 1.95677 A24 1.93414 -0.00000 0.00000 -0.00000 -0.00000 1.93414 A25 1.93467 -0.00000 0.00000 -0.00000 -0.00000 1.93467 A26 1.84631 0.00000 0.00000 0.00000 0.00000 1.84631 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12934 -0.00000 0.00000 -0.00000 -0.00000 2.12934 A29 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 A30 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A31 2.13933 -0.00000 0.00000 -0.00000 -0.00000 2.13933 A32 2.07075 0.00000 0.00000 0.00000 0.00000 2.07075 A33 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 A34 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A35 2.12882 -0.00000 0.00000 -0.00000 -0.00000 2.12882 A36 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A37 2.05835 -0.00000 0.00000 -0.00000 -0.00000 2.05835 A38 2.14097 0.00000 0.00000 0.00000 0.00000 2.14097 A39 2.06458 -0.00000 0.00000 0.00000 0.00000 2.06458 A40 2.04283 -0.00000 0.00000 0.00000 0.00000 2.04283 A41 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A42 2.15536 -0.00000 0.00000 -0.00000 -0.00000 2.15536 A43 2.22794 0.00000 0.00000 -0.00000 -0.00000 2.22794 A44 2.04212 -0.00000 0.00000 0.00000 0.00000 2.04212 A45 2.01311 -0.00000 0.00000 -0.00000 -0.00000 2.01311 A46 1.96805 0.00000 0.00000 0.00000 0.00000 1.96805 A47 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 A48 2.12348 0.00000 0.00000 0.00000 0.00000 2.12348 A49 1.95057 0.00000 0.00000 0.00000 0.00000 1.95057 A50 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A51 2.23386 0.00000 0.00000 -0.00000 -0.00000 2.23386 A52 1.99468 -0.00000 0.00000 -0.00000 -0.00000 1.99468 A53 2.10076 -0.00000 0.00000 0.00000 0.00000 2.10076 A54 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 A55 2.12206 0.00000 0.00000 -0.00000 -0.00000 2.12206 A56 2.07956 -0.00000 0.00000 -0.00000 -0.00000 2.07956 A57 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A58 2.10434 -0.00000 0.00000 -0.00000 -0.00000 2.10434 A59 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A60 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A61 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A62 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A63 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A64 2.09805 -0.00000 0.00000 0.00000 0.00000 2.09805 A65 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A66 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A67 2.08796 0.00000 0.00000 -0.00000 -0.00000 2.08796 A68 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10552 0.00000 0.00000 -0.00000 -0.00000 2.10552 A71 2.07964 0.00000 0.00000 0.00000 0.00000 2.07964 A72 2.09802 -0.00000 0.00000 -0.00000 -0.00000 2.09802 A73 3.14187 -0.00000 0.00000 -0.00000 -0.00000 3.14187 A74 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D2 3.08061 0.00000 0.00000 -0.00000 -0.00000 3.08061 D3 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D4 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D5 -2.86452 0.00000 0.00000 -0.00000 -0.00000 -2.86452 D6 -0.76019 -0.00000 0.00000 -0.00001 -0.00001 -0.76020 D7 1.31397 0.00000 0.00000 -0.00000 -0.00000 1.31397 D8 0.00211 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.10809 D64 0.08438 0.00000 0.00000 -0.00000 -0.00000 0.08438 D65 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D66 -3.00685 0.00000 0.00000 -0.00000 -0.00000 -3.00685 D67 -0.03627 0.00000 0.00000 0.00000 0.00000 -0.03627 D68 3.05192 0.00000 0.00000 0.00000 0.00000 3.05192 D69 3.06344 0.00000 0.00000 0.00000 0.00000 3.06344 D70 -0.04037 -0.00000 0.00000 -0.00000 -0.00000 -0.04037 D71 0.08249 -0.00000 0.00000 -0.00001 -0.00001 0.08248 D72 -3.11843 -0.00000 0.00000 -0.00000 -0.00000 -3.11843 D73 -3.06572 -0.00000 0.00000 -0.00000 -0.00000 -3.06572 D74 0.01655 0.00000 0.00000 -0.00000 -0.00000 0.01655 D75 0.00305 -0.00000 0.00000 0.00000 0.00000 0.00305 D76 3.13494 -0.00000 0.00000 -0.00000 -0.00000 3.13493 D77 -3.13225 0.00000 0.00000 0.00000 0.00000 -3.13225 D78 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D79 -3.09286 -0.00000 0.00000 0.00001 0.00001 -3.09284 D80 0.04956 -0.00000 0.00000 0.00001 0.00001 0.04957 D81 0.05899 0.00000 0.00000 0.00001 0.00001 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-3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D102 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D103 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.035197D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200555 5.357617 7.722621 2 9 0 -0.349292 7.418368 1.467899 3 9 0 2.951207 10.149377 4.814356 4 8 0 2.728582 5.925817 5.047720 5 1 0 1.784031 5.732447 4.979498 6 7 0 5.158706 6.087773 1.633259 7 7 0 4.906149 8.149777 2.526308 8 7 0 4.745489 7.199080 3.471956 9 7 0 1.882071 7.728179 8.746223 10 7 0 -0.104275 9.145838 15.943128 11 6 0 5.152385 7.433109 1.445574 12 6 0 4.894404 5.979828 2.922177 13 6 0 4.413085 7.549073 4.829076 14 6 0 2.912969 7.317262 5.134858 15 6 0 2.013696 8.094614 4.122452 16 6 0 1.193530 7.391201 3.235095 17 6 0 0.434186 8.105918 2.321378 18 6 0 0.418127 9.501383 2.304898 19 6 0 1.256969 10.200117 3.158831 20 6 0 2.044472 9.486404 4.023045 21 6 0 2.561190 7.842537 6.470701 22 6 0 2.205312 7.122094 7.593208 23 6 0 1.769983 5.505042 9.340336 24 6 0 1.643153 6.851894 9.725516 25 6 0 1.271006 7.321208 11.068522 26 6 0 1.071093 6.427688 12.128755 27 6 0 0.717317 6.892783 13.385138 28 6 0 0.559197 8.268424 13.596462 29 6 0 0.758812 9.171298 12.543112 30 6 0 1.111841 8.695864 11.291640 31 6 0 0.193356 8.752270 14.891040 32 1 0 5.340840 7.899630 0.487911 33 1 0 4.803340 5.067383 3.493346 34 1 0 1.167849 6.308452 3.197808 35 1 0 -0.296805 9.996271 1.646921 36 1 0 2.574930 8.920616 6.595639 37 1 0 1.620310 4.621949 9.947132 38 1 0 1.192993 5.359508 11.987033 39 1 0 0.564267 6.196944 14.202518 40 1 0 0.636010 10.235716 12.710567 41 1 0 1.267637 9.385802 10.470038 42 1 0 4.666998 8.597255 4.971199 43 1 0 4.997326 6.932188 5.516099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061866 0.000000 3 F 5.655303 5.436035 0.000000 4 O 2.785095 4.951377 4.235857 0.000000 5 H 2.799770 4.441252 4.571526 0.966552 0.000000 6 N 6.809119 5.668851 5.611511 4.194076 4.765711 7 N 6.489843 5.410624 3.613220 4.005661 4.648575 8 N 5.285435 5.479153 3.704826 2.858697 3.632345 9 N 2.601684 7.618987 4.739708 4.200478 4.263892 10 N 9.340215 14.580001 11.584154 11.709122 11.636929 11 C 7.240323 5.501742 4.855099 4.595890 5.169785 12 C 5.539695 5.628558 4.974082 3.035068 3.737404 13 C 4.250926 5.830508 2.983100 2.349536 3.199170 14 C 3.323290 4.909089 2.850449 1.406312 1.951994 15 C 4.526288 3.617688 2.362141 2.463913 2.523313 16 C 5.028663 2.346065 3.631945 2.790940 2.478527 17 C 6.312419 1.347215 4.089750 4.177324 3.810649 18 C 7.049792 2.372436 3.624054 5.064183 4.819135 19 C 6.720740 3.630076 2.369341 4.899305 4.853113 20 C 5.545999 4.066404 1.374000 3.767724 3.882631 21 C 2.805742 5.803348 2.866549 2.393055 2.698175 22 C 1.769223 6.643281 4.176460 2.860838 2.989996 23 C 1.680515 8.374210 6.591634 4.418429 4.366785 24 C 2.560304 8.513458 6.058374 4.890558 4.878289 25 C 3.989337 9.736876 7.066556 6.349937 6.313760 26 C 4.672768 10.800592 8.419396 7.289732 7.218276 27 C 6.051515 11.976413 9.436841 8.630918 8.552137 28 C 6.757875 12.192210 9.294357 9.125515 9.065510 29 C 6.313472 11.267697 8.093016 8.402026 8.371680 30 C 5.006705 10.013630 6.888482 7.019512 7.005485 31 C 8.181611 13.500166 10.540266 10.550221 10.482760 32 H 8.286389 5.793927 5.430454 5.613527 6.125515 33 H 4.974484 6.014913 5.567955 2.730863 3.430334 34 H 4.737563 2.554645 4.532803 2.450403 1.971264 35 H 8.041645 2.584644 4.539347 6.106308 5.797943 36 H 3.755690 6.091102 2.196453 3.374682 3.660854 37 H 2.413782 9.143122 7.659578 5.189660 5.092877 38 H 4.381826 10.829115 8.802355 7.129713 7.042298 39 H 6.735798 12.825637 10.462160 9.411062 9.314917 40 H 7.150054 11.632104 8.229079 9.037329 9.020356 41 H 4.964365 9.355413 5.950143 6.596013 6.615111 42 H 4.914154 6.231055 2.318970 3.301498 4.064319 43 H 3.894861 6.723884 3.876771 2.525740 3.471683 6 7 8 9 10 6 N 0.000000 7 N 2.261235 0.000000 8 N 2.187820 1.350513 0.000000 9 N 8.001345 6.928934 6.024700 0.000000 10 N 15.550662 14.356446 13.521842 7.599393 0.000000 11 C 1.358379 1.319937 2.080037 8.005092 15.515959 12 C 1.320158 2.205794 1.345737 6.786044 14.302293 13 C 3.592296 2.430369 1.440404 4.667136 12.102824 14 C 4.337761 3.386795 2.477366 3.778037 11.369527 15 C 4.484928 3.304089 2.947511 4.640136 12.054844 16 C 4.470730 3.855043 3.565028 5.564187 12.894074 17 C 5.183388 4.476871 4.553407 6.596794 13.671995 18 C 5.880215 4.692355 5.038718 6.839448 13.652862 19 C 5.870459 4.233260 4.612379 6.141676 12.899719 20 C 5.192323 3.495137 3.582044 5.042434 12.116991 21 C 5.764298 4.599072 3.765325 2.377452 9.926236 22 C 6.731518 5.833020 4.841812 1.342114 8.896680 23 C 8.439316 7.953687 6.794210 2.303882 7.769499 24 C 8.855937 8.010009 6.989424 1.335654 6.853786 25 C 10.279093 9.320419 8.354326 2.435590 5.383536 26 C 11.268520 10.482377 9.435910 3.713554 4.829003 27 C 12.588909 11.706431 10.704727 4.855313 3.506364 28 C 13.001113 11.893627 11.007914 5.056350 2.591697 29 C 12.161089 10.889456 10.102926 4.214341 3.507945 30 C 10.791829 9.566924 8.751642 2.829985 4.828846 31 C 14.405658 13.246132 12.390714 6.454401 1.162054 32 H 2.151237 2.099189 3.122457 8.955010 16.433686 33 H 2.151139 3.232164 2.132589 6.573155 13.989838 34 H 4.292255 4.220933 3.697010 5.771538 13.119156 35 H 6.711121 5.590491 6.048120 7.764782 14.322774 36 H 6.271053 4.752707 4.175213 2.554794 9.726481 37 H 9.153653 8.849347 7.637818 3.340563 7.706603 38 H 11.111160 10.539376 9.408018 4.072871 5.627600 39 H 13.383088 12.609495 11.559925 5.818285 3.488932 40 H 12.663608 11.238521 10.557506 4.853497 3.490746 41 H 10.203238 8.824362 8.114824 2.469166 5.647516 42 H 4.204892 2.496982 2.051532 4.770945 11.977029 43 H 3.976874 3.229502 2.076818 4.557644 11.817340 11 12 13 14 15 11 C 0.000000 12 C 2.087806 0.000000 13 C 3.465270 2.516040 0.000000 14 C 4.317316 3.257418 1.548414 0.000000 15 C 4.177874 3.769809 2.560079 1.561389 0.000000 16 C 4.344729 3.973205 3.596002 2.563403 1.398164 17 C 4.845731 4.977425 4.736059 3.831711 2.395588 18 C 5.237308 5.728825 5.112991 4.359277 2.797917 19 C 5.076007 5.576538 4.447338 3.867541 2.436051 20 C 4.529735 4.650816 3.164374 2.587584 1.395674 21 C 5.668671 4.637412 2.492102 1.477884 2.424370 22 C 6.824615 5.509493 3.563285 2.565610 3.609524 23 C 8.802576 7.154033 5.613869 4.719810 5.830231 24 C 9.011657 7.590557 5.668661 4.785723 5.751173 25 C 10.376837 9.016166 6.989655 6.156657 7.028345 26 C 11.480338 9.978946 8.106277 7.286868 8.232134 27 C 12.748136 11.302880 9.343212 8.547993 9.429865 28 C 13.016882 11.746150 9.604009 8.834234 9.586587 29 C 12.061514 10.947647 8.688595 7.934738 8.581463 30 C 10.717536 9.577711 7.346978 6.561294 7.250663 31 C 14.391411 13.154465 10.977109 10.229303 10.941145 32 H 1.081793 3.132187 4.453014 5.275209 4.931307 33 H 3.148310 1.080316 2.845217 3.366010 4.164375 34 H 4.495743 3.751157 3.838194 2.795587 2.181925 35 H 6.025281 6.686310 6.188534 5.444763 3.883679 36 H 5.948035 5.246190 2.894942 2.195198 2.667192 37 H 9.625729 7.868514 6.523967 5.665127 6.792721 38 H 11.449846 9.811058 8.148592 7.330991 8.366959 39 H 13.613175 12.084838 10.222674 9.433661 10.359041 40 H 12.456016 11.491696 9.143427 8.431684 8.957570 41 H 10.017247 9.040149 6.714750 5.954001 6.520401 42 H 3.744445 3.331835 1.087821 2.177563 2.830730 43 H 4.104161 2.765142 1.092651 2.153641 3.492211 16 17 18 19 20 16 C 0.000000 17 C 1.386471 0.000000 18 C 2.432979 1.395655 0.000000 19 C 2.810667 2.400826 1.386032 0.000000 20 C 2.394753 2.719270 2.365851 1.369822 0.000000 21 C 3.541658 4.670160 4.969749 4.269387 2.993379 22 C 4.482105 5.647741 6.068053 5.480628 4.285078 23 C 6.415906 7.603596 8.203392 7.779326 6.648321 24 C 6.528291 7.606276 7.974086 7.381131 6.294432 25 C 7.834123 8.822050 9.070924 8.417335 7.411145 26 C 8.946537 9.970293 10.314171 9.732693 8.718127 27 C 10.173425 11.133671 11.387099 10.761368 9.804948 28 C 10.417764 11.276947 11.359555 10.637785 9.764212 29 C 9.486669 10.282230 10.249197 9.453643 8.622282 30 C 8.161908 9.015146 9.049400 8.272027 7.370701 31 C 11.777687 12.588573 12.610419 11.868962 11.048932 32 H 5.000570 5.242080 5.486361 5.394817 5.087344 33 H 4.300878 5.449377 6.348453 6.247688 5.236380 34 H 1.083695 2.130088 3.399144 3.892880 3.398362 35 H 3.395554 2.136042 1.090402 2.177531 3.374538 36 H 3.942160 4.849310 4.837307 3.896895 2.686957 37 H 7.273399 8.467411 9.146467 8.793691 7.677086 38 H 8.984665 10.076877 10.559322 10.068403 9.010072 39 H 11.050184 12.034225 12.348847 11.767253 10.799686 40 H 9.908918 10.607168 10.433823 9.571966 8.832796 41 H 7.505220 8.290561 8.210027 7.356424 6.494407 42 H 4.066152 5.017933 5.097010 4.181165 2.926982 43 H 4.458983 5.692638 6.154806 5.497848 4.180021 21 22 23 24 25 21 C 0.000000 22 C 1.380474 0.000000 23 C 3.784798 2.420088 0.000000 24 C 3.523916 2.221660 1.406578 0.000000 25 C 4.803781 3.604218 2.556182 1.470514 0.000000 26 C 6.019614 4.726504 3.019107 2.506543 1.400870 27 C 7.218818 5.984411 4.403902 3.775139 2.420089 28 C 7.413894 6.329521 5.216981 4.262128 2.791840 29 C 6.472120 5.549158 4.972090 3.755068 2.420659 30 C 5.105902 4.165434 3.797642 2.476946 1.401711 31 C 8.794109 7.743630 6.621221 5.691746 4.221482 32 H 6.597234 7.805212 9.841265 10.005198 11.351099 33 H 4.646866 5.270717 6.601522 7.211880 8.656813 34 H 3.873842 4.588887 6.224041 6.567513 7.936275 35 H 6.006294 7.062564 9.145020 8.883369 9.918698 36 H 1.085381 2.089603 4.455047 3.865741 4.925953 37 H 4.831461 3.483376 1.081876 2.241047 2.943727 38 H 6.202202 4.841198 2.712767 2.746692 2.167491 39 H 8.153322 6.872548 5.057004 4.651505 3.403730 40 H 6.954822 6.192312 5.918077 4.623323 3.404980 41 H 4.477682 3.778857 4.072944 2.667585 2.149591 42 H 2.693052 3.887277 6.086365 5.898598 7.094956 43 H 2.770335 3.485080 5.203583 5.382947 6.698224 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.409255 1.400731 0.000000 29 C 2.792240 2.429477 1.401632 0.000000 30 C 2.418066 2.790965 2.408386 1.384503 0.000000 31 C 3.715417 2.449483 1.429643 2.451141 3.715168 32 H 12.486256 13.737873 13.958303 12.959166 11.629230 33 H 9.505282 10.857036 11.416321 10.728401 9.359831 34 H 8.932267 10.214016 10.599243 9.782531 8.438780 35 H 11.156826 12.183835 12.104120 10.978246 9.833410 36 H 6.252327 7.325308 7.314374 6.223630 4.923776 37 H 2.884755 4.218053 5.266911 5.308283 4.320073 38 H 1.084414 2.128825 3.384339 3.876529 3.409022 39 H 2.147233 1.084309 2.158323 3.411489 3.875261 40 H 3.876710 3.411284 2.158923 1.084485 2.147304 41 H 3.397117 3.875023 3.394841 2.145355 1.084120 42 H 8.298684 9.449845 9.559148 8.540334 7.252368 43 H 7.706948 8.957779 9.315298 8.506323 7.180837 31 32 33 34 35 31 C 0.000000 32 H 15.319064 0.000000 33 H 12.835022 4.164512 0.000000 34 H 11.985557 5.223910 3.852842 0.000000 35 H 13.311442 6.125540 7.329031 4.260337 0.000000 36 H 8.632145 6.782109 5.425628 4.510934 5.821830 37 H 6.598331 10.680000 7.209817 6.971542 10.072347 38 H 4.576392 12.485458 9.233779 8.840340 11.429654 39 H 2.672327 14.622080 11.572900 11.021814 13.146077 40 H 2.674138 13.303611 11.359379 10.305283 11.105483 41 H 4.593550 10.883132 8.934438 7.897175 8.981512 42 H 10.883049 4.587005 3.829182 4.541759 6.135748 43 H 10.690199 5.131922 2.758017 4.519780 7.237884 36 37 38 39 40 36 H 0.000000 37 H 5.533746 0.000000 38 H 6.607448 2.210835 0.000000 39 H 8.326209 4.658771 2.450503 0.000000 40 H 6.548378 6.334019 4.960961 4.306129 0.000000 41 H 4.115384 4.805424 4.303241 4.959329 2.478160 42 H 2.668354 7.060118 8.471933 10.383214 8.878696 43 H 3.314703 6.031210 7.669372 9.779901 9.038515 41 42 43 41 H 0.000000 42 H 6.512656 0.000000 43 H 6.668757 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167680 0.0585069 0.0553834 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6498685274 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= -0.000012 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2150. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2146 391. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2150. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3195 994. Error on total polarization charges = 0.01019 SCF Done: E(RPBE1PBE) = -1753.10334361 A.U. after 3 cycles NFock= 3 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 0.000000050 0.000000022 0.000000322 2 9 -0.000001454 -0.000000202 0.000000757 3 9 -0.000000315 -0.000000177 -0.000000373 4 8 -0.000000420 -0.000000248 -0.000000148 5 1 -0.000000838 -0.000000116 0.000000279 6 7 -0.000001563 -0.000000572 -0.000000830 7 7 -0.000000981 -0.000000554 -0.000000810 8 7 -0.000001116 -0.000000595 -0.000000708 9 7 0.000000606 0.000000074 -0.000000104 10 7 0.000002661 0.000000794 0.000000405 11 6 -0.000001592 -0.000000493 -0.000000840 12 6 -0.000001164 -0.000000366 -0.000000592 13 6 -0.000000761 -0.000000406 -0.000000551 14 6 -0.000000498 0.000000058 -0.000000058 15 6 -0.000000484 -0.000000566 0.000000187 16 6 -0.000001041 -0.000000202 0.000000158 17 6 -0.000001397 -0.000000100 0.000000335 18 6 -0.000001120 -0.000000583 0.000000314 19 6 -0.000000968 0.000000012 -0.000000029 20 6 -0.000000804 -0.000000149 -0.000000061 21 6 -0.000000112 -0.000000174 -0.000000300 22 6 0.000000132 0.000000208 0.000000301 23 6 0.000000632 0.000000224 0.000000039 24 6 0.000000621 0.000000192 0.000000444 25 6 0.000001188 0.000000433 0.000000162 26 6 0.000001406 0.000000492 0.000000322 27 6 0.000001746 0.000000702 0.000000460 28 6 0.000001960 0.000000493 0.000000274 29 6 0.000001666 0.000000503 0.000000306 30 6 0.000001315 0.000000319 0.000000141 31 6 0.000002189 0.000000842 0.000000737 32 1 -0.000001772 -0.000000715 -0.000000953 33 1 -0.000001143 -0.000000430 -0.000000501 34 1 -0.000001160 -0.000000255 0.000000402 35 1 -0.000001373 -0.000000254 0.000000509 36 1 -0.000000037 -0.000000003 -0.000000203 37 1 0.000000667 0.000000271 0.000000384 38 1 0.000001268 0.000000423 0.000000437 39 1 0.000001941 0.000000650 0.000000571 40 1 0.000001777 0.000000561 0.000000239 41 1 0.000001110 0.000000340 0.000000104 42 1 -0.000000526 -0.000000235 -0.000000833 43 1 -0.000000298 -0.000000217 -0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002661 RMS 0.000000796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000057 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 29 DE= 1.73D-11 DEPred=-7.04D-12 R=-2.46D+00 Trust test=-2.46D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00061 0.00289 0.00518 0.00618 0.00784 Eigenvalues --- 0.01162 0.01509 0.01539 0.01711 0.01796 Eigenvalues --- 0.01843 0.01868 0.01911 0.02061 0.02075 Eigenvalues --- 0.02080 0.02136 0.02138 0.02143 0.02179 Eigenvalues --- 0.02179 0.02184 0.02210 0.02215 0.02244 Eigenvalues --- 0.02310 0.02372 0.02408 0.02457 0.02503 Eigenvalues --- 0.02546 0.03626 0.04789 0.05014 0.05501 Eigenvalues --- 0.05721 0.06378 0.06701 0.07221 0.07420 Eigenvalues --- 0.07690 0.08498 0.09466 0.11402 0.12735 Eigenvalues --- 0.14890 0.15725 0.15890 0.15916 0.15942 Eigenvalues --- 0.15998 0.16006 0.16017 0.16021 0.16092 Eigenvalues --- 0.16185 0.16375 0.18736 0.21813 0.22031 Eigenvalues --- 0.22596 0.22986 0.23193 0.23664 0.23768 Eigenvalues --- 0.23845 0.23991 0.24232 0.24777 0.24934 Eigenvalues --- 0.25142 0.25178 0.25472 0.25848 0.26210 Eigenvalues --- 0.27658 0.28377 0.32261 0.32821 0.34361 Eigenvalues --- 0.34453 0.34801 0.34980 0.35248 0.35325 Eigenvalues --- 0.35365 0.35386 0.35449 0.35535 0.35783 Eigenvalues --- 0.35857 0.35900 0.36510 0.37162 0.40052 Eigenvalues --- 0.40476 0.40987 0.41268 0.41864 0.42487 Eigenvalues --- 0.43131 0.44354 0.45056 0.45695 0.45957 Eigenvalues --- 0.46625 0.46812 0.46908 0.47408 0.48858 Eigenvalues --- 0.49199 0.51045 0.51769 0.52330 0.52379 Eigenvalues --- 0.53621 0.54449 0.55334 0.55935 0.57747 Eigenvalues --- 0.60015 0.65230 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.70113224D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.14858924D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34335 0.00000 0.00000 -0.00000 -0.00000 3.34335 R2 3.17571 -0.00000 0.00000 -0.00000 -0.00000 3.17571 R3 2.54587 -0.00000 0.00000 -0.00000 -0.00000 2.54587 R4 2.59648 0.00000 0.00000 0.00000 0.00000 2.59648 R5 1.82652 0.00000 0.00000 -0.00000 -0.00000 1.82652 R6 2.65754 0.00000 0.00000 -0.00000 -0.00000 2.65754 R7 2.56696 0.00000 0.00000 -0.00000 -0.00000 2.56696 R8 2.49474 0.00000 0.00000 0.00000 0.00000 2.49474 R9 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R10 2.49432 -0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.54307 -0.00000 0.00000 -0.00000 -0.00000 2.54307 R12 2.72197 0.00000 0.00000 0.00000 0.00000 2.72197 R13 2.53623 -0.00000 0.00000 -0.00000 -0.00000 2.53623 R14 2.52402 0.00000 0.00000 0.00000 0.00000 2.52402 R15 2.19596 -0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04429 0.00000 0.00000 -0.00000 -0.00000 2.04429 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92608 -0.00000 0.00000 -0.00000 -0.00000 2.92608 R19 2.05568 0.00000 0.00000 -0.00000 -0.00000 2.05568 R20 2.06481 0.00000 0.00000 -0.00000 -0.00000 2.06481 R21 2.95060 -0.00000 0.00000 0.00000 0.00000 2.95060 R22 2.79280 -0.00000 0.00000 -0.00000 -0.00000 2.79280 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63744 0.00000 0.00000 0.00000 0.00000 2.63744 R25 2.62005 0.00000 0.00000 -0.00000 -0.00000 2.62005 R26 2.04789 0.00000 0.00000 -0.00000 -0.00000 2.04789 R27 2.63741 -0.00000 0.00000 0.00000 0.00000 2.63741 R28 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R29 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 R30 2.58859 0.00000 0.00000 0.00000 0.00000 2.58859 R31 2.60872 0.00000 0.00000 0.00000 0.00000 2.60872 R32 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R33 2.65805 0.00000 0.00000 0.00000 0.00000 2.65805 R34 2.04445 -0.00000 0.00000 -0.00000 -0.00000 2.04445 R35 2.77887 -0.00000 0.00000 0.00000 0.00000 2.77887 R36 2.64726 -0.00000 0.00000 0.00000 0.00000 2.64726 R37 2.64885 -0.00000 0.00000 0.00000 0.00000 2.64885 R38 2.61846 0.00000 0.00000 -0.00000 -0.00000 2.61846 R39 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R40 2.64700 -0.00000 0.00000 -0.00000 -0.00000 2.64700 R41 2.04905 0.00000 0.00000 -0.00000 -0.00000 2.04905 R42 2.64870 0.00000 0.00000 0.00000 0.00000 2.64870 R43 2.70163 0.00000 0.00000 -0.00000 -0.00000 2.70163 R44 2.61633 0.00000 0.00000 -0.00000 -0.00000 2.61633 R45 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55441 -0.00000 0.00000 0.00000 0.00000 1.55441 A2 1.90758 -0.00000 0.00000 0.00000 0.00000 1.90758 A3 1.78744 0.00000 0.00000 0.00000 0.00000 1.78744 A4 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A5 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A6 2.11313 -0.00000 0.00000 -0.00000 -0.00000 2.11312 A7 2.25311 0.00000 0.00000 0.00000 0.00000 2.25311 A8 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A9 2.01029 -0.00000 0.00000 -0.00000 -0.00000 2.01029 A10 2.15150 -0.00000 0.00000 0.00000 0.00000 2.15150 A11 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A12 1.92510 0.00000 0.00000 0.00000 0.00000 1.92510 A13 2.21696 0.00000 0.00000 0.00000 0.00000 2.21696 A14 2.14112 -0.00000 0.00000 -0.00000 -0.00000 2.14112 A15 1.95332 -0.00000 0.00000 -0.00000 -0.00000 1.95332 A16 1.87901 -0.00000 0.00000 -0.00000 -0.00000 1.87901 A17 1.90905 0.00000 0.00000 0.00000 0.00000 1.90905 A18 1.92259 -0.00000 0.00000 -0.00000 -0.00000 1.92259 A19 1.88529 0.00000 0.00000 0.00000 0.00000 1.88529 A20 1.91458 -0.00000 0.00000 -0.00000 -0.00000 1.91458 A21 1.83684 -0.00000 0.00000 0.00000 0.00000 1.83684 A22 1.95725 -0.00000 0.00000 0.00000 0.00000 1.95725 A23 1.95677 0.00000 0.00000 0.00000 0.00000 1.95677 A24 1.93414 -0.00000 0.00000 -0.00000 -0.00000 1.93414 A25 1.93467 0.00000 0.00000 0.00000 0.00000 1.93467 A26 1.84631 -0.00000 0.00000 -0.00000 -0.00000 1.84631 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12934 0.00000 0.00000 -0.00000 -0.00000 2.12934 A29 2.05944 -0.00000 0.00000 0.00000 0.00000 2.05944 A30 2.07166 0.00000 0.00000 -0.00000 -0.00000 2.07166 A31 2.13933 -0.00000 0.00000 0.00000 0.00000 2.13933 A32 2.07075 -0.00000 0.00000 -0.00000 -0.00000 2.07075 A33 2.06340 0.00000 0.00000 -0.00000 -0.00000 2.06340 A34 2.08991 -0.00000 0.00000 0.00000 0.00000 2.08991 A35 2.12882 0.00000 0.00000 -0.00000 -0.00000 2.12882 A36 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A37 2.05835 -0.00000 0.00000 -0.00000 -0.00000 2.05835 A38 2.14097 -0.00000 0.00000 -0.00000 -0.00000 2.14097 A39 2.06458 -0.00000 0.00000 -0.00000 -0.00000 2.06458 A40 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 A41 2.08441 0.00000 0.00000 -0.00000 -0.00000 2.08441 A42 2.15536 0.00000 0.00000 0.00000 0.00000 2.15536 A43 2.22794 0.00000 0.00000 0.00000 0.00000 2.22794 A44 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 A45 2.01311 -0.00000 0.00000 0.00000 0.00000 2.01311 A46 1.96805 -0.00000 0.00000 -0.00000 -0.00000 1.96805 A47 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 A48 2.12348 -0.00000 0.00000 -0.00000 -0.00000 2.12348 A49 1.95057 0.00000 0.00000 0.00000 0.00000 1.95057 A50 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A51 2.23386 -0.00000 0.00000 0.00000 0.00000 2.23386 A52 1.99468 -0.00000 0.00000 -0.00000 -0.00000 1.99468 A53 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A54 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 A55 2.12206 -0.00000 0.00000 0.00000 0.00000 2.12206 A56 2.07956 0.00000 0.00000 -0.00000 -0.00000 2.07956 A57 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A58 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A59 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A60 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A61 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A62 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A63 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A64 2.09805 -0.00000 0.00000 -0.00000 -0.00000 2.09805 A65 2.09194 0.00000 0.00000 -0.00000 -0.00000 2.09194 A66 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A67 2.08796 0.00000 0.00000 -0.00000 -0.00000 2.08796 A68 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10552 -0.00000 0.00000 0.00000 0.00000 2.10552 A71 2.07964 0.00000 0.00000 -0.00000 -0.00000 2.07964 A72 2.09802 -0.00000 0.00000 -0.00000 -0.00000 2.09802 A73 3.14187 -0.00000 0.00000 -0.00000 -0.00000 3.14187 A74 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D2 3.08061 0.00000 0.00000 0.00000 0.00000 3.08062 D3 0.00177 -0.00000 0.00000 0.00000 0.00000 0.00177 D4 3.13761 -0.00000 0.00000 0.00001 0.00001 3.13762 D5 -2.86452 0.00000 0.00000 0.00000 0.00000 -2.86451 D6 -0.76020 -0.00000 0.00000 0.00000 0.00000 -0.76019 D7 1.31397 -0.00000 0.00000 0.00000 0.00000 1.31397 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13608 -0.00000 0.00000 0.00000 0.00000 3.13608 D10 -0.00501 0.00000 0.00000 -0.00000 -0.00000 -0.00501 D11 3.13810 -0.00000 0.00000 0.00000 0.00000 3.13810 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10802 0.00000 0.00000 -0.00000 -0.00000 -3.10802 D14 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 D15 -3.13255 -0.00000 0.00000 -0.00000 -0.00000 -3.13255 D16 0.00642 -0.00000 0.00000 0.00000 0.00000 0.00642 D17 -3.13661 -0.00000 0.00000 0.00000 0.00000 -3.13661 D18 3.10581 -0.00000 0.00000 0.00000 0.00000 3.10581 D19 -0.03722 0.00000 0.00000 0.00000 0.00000 -0.03722 D20 1.78160 0.00000 0.00000 0.00001 0.00001 1.78161 D21 -0.33358 0.00000 0.00000 0.00001 0.00001 -0.33357 D22 -2.41297 0.00000 0.00000 0.00001 0.00001 -2.41296 D23 -1.31363 0.00000 0.00000 0.00001 0.00001 -1.31362 D24 2.85438 0.00000 0.00000 0.00001 0.00001 2.85439 D25 0.77498 0.00000 0.00000 0.00001 0.00001 0.77499 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08011 -0.00000 0.00000 -0.00001 -0.00001 -3.08011 D28 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00787 D29 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D30 1.14873 -0.00000 0.00000 0.00000 0.00000 1.14873 D31 -0.97073 0.00000 0.00000 0.00000 0.00000 -0.97073 D32 -3.01528 0.00000 0.00000 0.00000 0.00000 -3.01528 D33 -3.04466 -0.00000 0.00000 -0.00000 -0.00000 -3.04466 D34 1.11906 -0.00000 0.00000 -0.00000 -0.00000 1.11906 D35 -0.92549 -0.00000 0.00000 0.00000 0.00000 -0.92549 D36 -0.95378 -0.00000 0.00000 -0.00000 -0.00000 -0.95378 D37 -3.07324 0.00000 0.00000 -0.00000 -0.00000 -3.07324 D38 1.16540 0.00000 0.00000 0.00000 0.00000 1.16540 D39 -0.04172 0.00000 0.00000 0.00000 0.00000 -0.04172 D40 -3.12775 -0.00000 0.00000 0.00000 0.00000 -3.12775 D41 2.00526 -0.00000 0.00000 0.00000 0.00000 2.00526 D42 -1.08077 -0.00000 0.00000 0.00000 0.00000 -1.08077 D43 -2.17987 0.00000 0.00000 0.00000 0.00000 -2.17987 D44 1.01728 -0.00000 0.00000 0.00000 0.00000 1.01729 D45 0.10115 -0.00000 0.00000 -0.00001 -0.00001 0.10114 D46 -3.03374 0.00000 0.00000 -0.00000 -0.00000 -3.03375 D47 -1.94588 -0.00000 0.00000 -0.00001 -0.00001 -1.94589 D48 1.20242 -0.00000 0.00000 -0.00001 -0.00001 1.20241 D49 2.23960 -0.00000 0.00000 -0.00001 -0.00001 2.23959 D50 -0.89529 -0.00000 0.00000 -0.00000 -0.00000 -0.89529 D51 -3.10993 -0.00000 0.00000 -0.00000 -0.00000 -3.10993 D52 -0.02686 0.00000 0.00000 0.00000 0.00000 -0.02686 D53 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D54 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D55 0.05234 0.00000 0.00000 0.00000 0.00000 0.05234 D56 -3.12620 0.00000 0.00000 -0.00000 -0.00000 -3.12620 D57 -3.03471 0.00000 0.00000 -0.00000 -0.00000 -3.03472 D58 0.06993 -0.00000 0.00000 -0.00000 -0.00000 0.06993 D59 3.13778 -0.00000 0.00000 0.00000 0.00000 3.13778 D60 -0.05344 0.00000 0.00000 0.00000 0.00000 -0.05344 D61 0.05238 -0.00000 0.00000 0.00000 0.00000 0.05238 D62 -3.13884 -0.00000 0.00000 -0.00000 -0.00000 -3.13884 D63 -3.10809 0.00000 0.00000 -0.00000 -0.00000 -3.10809 D64 0.08438 0.00000 0.00000 -0.00000 -0.00000 0.08438 D65 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D66 -3.00685 0.00000 0.00000 -0.00000 -0.00000 -3.00685 D67 -0.03627 -0.00000 0.00000 -0.00000 -0.00000 -0.03627 D68 3.05192 -0.00000 0.00000 -0.00000 -0.00000 3.05192 D69 3.06344 -0.00000 0.00000 0.00000 0.00000 3.06344 D70 -0.04037 0.00000 0.00000 0.00000 0.00000 -0.04037 D71 0.08248 -0.00000 0.00000 0.00000 0.00000 0.08248 D72 -3.11843 0.00000 0.00000 0.00001 0.00001 -3.11843 D73 -3.06572 -0.00000 0.00000 -0.00000 -0.00000 -3.06572 D74 0.01655 -0.00000 0.00000 0.00000 0.00000 0.01656 D75 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00304 D76 3.13493 -0.00000 0.00000 0.00000 0.00000 3.13494 D77 -3.13225 -0.00000 0.00000 -0.00001 -0.00001 -3.13225 D78 -0.00036 -0.00000 0.00000 -0.00001 -0.00001 -0.00036 D79 -3.09284 -0.00000 0.00000 -0.00008 -0.00008 -3.09292 D80 0.04957 -0.00000 0.00000 -0.00007 -0.00007 0.04949 D81 0.05900 -0.00000 0.00000 -0.00008 -0.00008 0.05892 D82 -3.08177 -0.00000 0.00000 -0.00008 -0.00008 -3.08185 D83 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.00725 -0.00000 0.00000 -0.00001 -0.00001 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13516 -0.00000 0.00000 -0.00001 -0.00001 -3.13517 D87 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D88 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13673 0.00000 0.00000 0.00001 0.00001 3.13674 D94 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D102 0.00029 0.00000 0.00000 0.00000 0.00000 0.00030 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.093568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200589 5.357614 7.722628 2 9 0 -0.349313 7.418331 1.467933 3 9 0 2.951195 10.149376 4.814352 4 8 0 2.728613 5.925813 5.047726 5 1 0 1.784063 5.732433 4.979508 6 7 0 5.158704 6.087797 1.633242 7 7 0 4.906143 8.149798 2.526297 8 7 0 4.745493 7.199099 3.471943 9 7 0 1.882085 7.728175 8.746225 10 7 0 -0.104303 9.145850 15.943114 11 6 0 5.152376 7.433133 1.445559 12 6 0 4.894409 5.979849 2.922161 13 6 0 4.413096 7.549089 4.829066 14 6 0 2.912985 7.317261 5.134860 15 6 0 2.013696 8.094603 4.122460 16 6 0 1.193528 7.391181 3.235113 17 6 0 0.434169 8.105889 2.321402 18 6 0 0.418098 9.501354 2.304918 19 6 0 1.256942 10.200098 3.158842 20 6 0 2.044458 9.486393 4.023050 21 6 0 2.561208 7.842535 6.470705 22 6 0 2.205335 7.122090 7.593212 23 6 0 1.770008 5.505039 9.340341 24 6 0 1.643165 6.851891 9.725519 25 6 0 1.271009 7.321207 11.068521 26 6 0 1.071005 6.427684 12.128734 27 6 0 0.717221 6.892782 13.385114 28 6 0 0.559184 8.268430 13.596455 29 6 0 0.758889 9.171307 12.543125 30 6 0 1.111925 8.695870 11.291656 31 6 0 0.193335 8.752279 14.891029 32 1 0 5.340823 7.899657 0.487896 33 1 0 4.803352 5.067402 3.493328 34 1 0 1.167854 6.308431 3.197829 35 1 0 -0.296844 9.996234 1.646947 36 1 0 2.574940 8.920613 6.595640 37 1 0 1.620345 4.621945 9.947138 38 1 0 1.192833 5.359498 11.986999 39 1 0 0.564099 6.196940 14.202477 40 1 0 0.636152 10.235731 12.710593 41 1 0 1.267791 9.385811 10.470070 42 1 0 4.666998 8.597273 4.971186 43 1 0 4.997349 6.932211 5.516085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061853 0.000000 3 F 5.655304 5.436035 0.000000 4 O 2.785097 4.951378 4.235857 0.000000 5 H 2.799767 4.441250 4.571527 0.966552 0.000000 6 N 6.809129 5.668853 5.611504 4.194077 4.765708 7 N 6.489852 5.410637 3.613216 4.005665 4.648578 8 N 5.285445 5.479157 3.704821 2.858697 3.632344 9 N 2.601683 7.618968 4.739708 4.200478 4.263890 10 N 9.340217 14.579960 11.584148 11.709122 11.636925 11 C 7.240333 5.501754 4.855094 4.595894 5.169788 12 C 5.539705 5.628554 4.974075 3.035065 3.737397 13 C 4.250935 5.830510 2.983097 2.349536 3.199169 14 C 3.323292 4.909090 2.850449 1.406312 1.951994 15 C 4.526284 3.617688 2.362141 2.463914 2.523313 16 C 5.028654 2.346065 3.631946 2.790941 2.478525 17 C 6.312409 1.347215 4.089750 4.177325 3.810648 18 C 7.049783 2.372436 3.624054 5.064184 4.819134 19 C 6.720734 3.630076 2.369342 4.899306 4.853113 20 C 5.545996 4.066404 1.374000 3.767725 3.882632 21 C 2.805742 5.803344 2.866550 2.393055 2.698176 22 C 1.769223 6.643269 4.176461 2.860839 2.989995 23 C 1.680514 8.374187 6.591634 4.418430 4.366781 24 C 2.560304 8.513433 6.058375 4.890559 4.878284 25 C 3.989338 9.736846 7.066555 6.349938 6.313756 26 C 4.672770 10.800526 8.419400 7.289734 7.218259 27 C 6.051517 11.976347 9.436843 8.630919 8.552121 28 C 6.757877 12.192173 9.294353 9.125516 9.065505 29 C 6.313473 11.267693 8.093006 8.402026 8.371687 30 C 5.006706 10.013634 6.888473 7.019513 7.005494 31 C 8.181613 13.500126 10.540261 10.550221 10.482755 32 H 8.286399 5.793945 5.430449 5.613533 6.125519 33 H 4.974493 6.014902 5.567948 2.730854 3.430321 34 H 4.737553 2.554645 4.532803 2.450404 1.971260 35 H 8.041634 2.584644 4.539347 6.106309 5.797943 36 H 3.755690 6.091099 2.196454 3.374682 3.660856 37 H 2.413780 9.143098 7.659579 5.189660 5.092872 38 H 4.381830 10.829024 8.802365 7.129716 7.042270 39 H 6.735800 12.825550 10.462164 9.411063 9.314894 40 H 7.150055 11.632123 8.229065 9.037329 9.020370 41 H 4.964365 9.355451 5.950129 6.596014 6.615133 42 H 4.914163 6.231056 2.318965 3.301498 4.064319 43 H 3.894876 6.723886 3.876767 2.525740 3.471684 6 7 8 9 10 6 N 0.000000 7 N 2.261235 0.000000 8 N 2.187820 1.350513 0.000000 9 N 8.001350 6.928940 6.024705 0.000000 10 N 15.550671 14.356451 13.521852 7.599392 0.000000 11 C 1.358379 1.319937 2.080038 8.005097 15.515965 12 C 1.320158 2.205794 1.345737 6.786049 14.302304 13 C 3.592297 2.430369 1.440404 4.667143 12.102835 14 C 4.337760 3.386798 2.477365 3.778037 11.369526 15 C 4.484925 3.304094 2.947510 4.640129 12.054829 16 C 4.470729 3.855053 3.565030 5.564174 12.894050 17 C 5.183386 4.476881 4.553408 6.596778 13.671961 18 C 5.880209 4.692362 5.038717 6.839434 13.652827 19 C 5.870453 4.233262 4.612376 6.141666 12.899692 20 C 5.192318 3.495139 3.582041 5.042427 12.116974 21 C 5.764298 4.599074 3.765326 2.377452 9.926234 22 C 6.731523 5.833025 4.841817 1.342113 8.896679 23 C 8.439327 7.953697 6.794221 2.303881 7.769502 24 C 8.855947 8.010018 6.989434 1.335654 6.853786 25 C 10.279103 9.320427 8.354337 2.435589 5.383536 26 C 11.268547 10.482403 9.435940 3.713555 4.829003 27 C 12.588934 11.706454 10.704754 4.855314 3.506363 28 C 13.001123 11.893634 11.007924 5.056349 2.591697 29 C 12.161083 10.889446 10.102918 4.214338 3.507945 30 C 10.791822 9.566912 8.751631 2.829982 4.828846 31 C 14.405668 13.246137 12.390724 6.454400 1.162054 32 H 2.151237 2.099189 3.122457 8.955014 16.433690 33 H 2.151139 3.232164 2.132589 6.573160 13.989853 34 H 4.292259 4.220947 3.697016 5.771525 13.119132 35 H 6.711116 5.590497 6.048119 7.764765 14.322732 36 H 6.271051 4.752706 4.175212 2.554794 9.726477 37 H 9.153665 8.849357 7.637828 3.340563 7.706611 38 H 11.111203 10.539418 9.408065 4.072875 5.627599 39 H 13.383123 12.609528 11.559963 5.818286 3.488932 40 H 12.663591 11.238498 10.557484 4.853494 3.490746 41 H 10.203217 8.824334 8.114795 2.469161 5.647516 42 H 4.204892 2.496980 2.051531 4.770953 11.977039 43 H 3.976876 3.229501 2.076819 4.557657 11.817360 11 12 13 14 15 11 C 0.000000 12 C 2.087806 0.000000 13 C 3.465270 2.516041 0.000000 14 C 4.317319 3.257414 1.548414 0.000000 15 C 4.177877 3.769803 2.560078 1.561389 0.000000 16 C 4.344738 3.973200 3.596004 2.563404 1.398164 17 C 4.845739 4.977419 4.736060 3.831712 2.395588 18 C 5.237311 5.728817 5.112990 4.359277 2.797917 19 C 5.076006 5.576530 4.447337 3.867541 2.436051 20 C 4.529734 4.650809 3.164373 2.587584 1.395675 21 C 5.668672 4.637412 2.492103 1.477884 2.424368 22 C 6.824620 5.509497 3.563291 2.565610 3.609519 23 C 8.802587 7.154045 5.613881 4.719811 5.830224 24 C 9.011666 7.590568 5.668673 4.785724 5.751164 25 C 10.376846 9.016177 6.989667 6.156658 7.028335 26 C 11.480363 9.978976 8.106311 7.286872 8.232114 27 C 12.748158 11.302908 9.343242 8.547996 9.429845 28 C 13.016889 11.746162 9.604020 8.834233 9.586574 29 C 12.061506 10.947642 8.688586 7.934734 8.581458 30 C 10.717527 9.577704 7.346966 6.561289 7.250661 31 C 14.391417 13.154477 10.977120 10.229301 10.941130 32 H 1.081793 3.132187 4.453014 5.275212 4.931312 33 H 3.148310 1.080316 2.845217 3.366003 4.164365 34 H 4.495756 3.751156 3.838198 2.795588 2.181926 35 H 6.025284 6.686302 6.188533 5.444763 3.883679 36 H 5.948034 5.246187 2.894941 2.195197 2.667191 37 H 9.625740 7.868526 6.523978 5.665127 6.792713 38 H 11.449886 9.811105 8.148644 7.331000 8.366934 39 H 13.613207 12.084877 10.222716 9.433666 10.359015 40 H 12.455995 11.491679 9.143403 8.431676 8.957571 41 H 10.017223 9.040125 6.714717 5.953992 6.520410 42 H 3.744443 3.331836 1.087821 2.177563 2.830729 43 H 4.104161 2.765146 1.092651 2.153641 3.492211 16 17 18 19 20 16 C 0.000000 17 C 1.386471 0.000000 18 C 2.432979 1.395655 0.000000 19 C 2.810668 2.400827 1.386033 0.000000 20 C 2.394753 2.719270 2.365850 1.369822 0.000000 21 C 3.541655 4.670157 4.969746 4.269385 2.993378 22 C 4.482096 5.647731 6.068044 5.480622 4.285074 23 C 6.415892 7.603578 8.203375 7.779315 6.648314 24 C 6.528274 7.606256 7.974067 7.381118 6.294424 25 C 7.834104 8.822025 9.070900 8.417318 7.411134 26 C 8.946498 9.970240 10.314120 9.732659 8.718108 27 C 10.173386 11.133619 11.387047 10.761332 9.804927 28 C 10.417742 11.276917 11.359524 10.637762 9.764197 29 C 9.486666 10.282226 10.249192 9.453636 8.622275 30 C 8.161909 9.015148 9.049401 8.272025 7.370697 31 C 11.777663 12.588540 12.610385 11.868937 11.048916 32 H 5.000581 5.242093 5.486367 5.394818 5.087344 33 H 4.300867 5.449365 6.348440 6.247677 5.236371 34 H 1.083695 2.130088 3.399144 3.892881 3.398362 35 H 3.395554 2.136042 1.090402 2.177531 3.374538 36 H 3.942157 4.849308 4.837305 3.896894 2.686956 37 H 7.273384 8.467392 9.146450 8.793681 7.677079 38 H 8.984611 10.076805 10.559255 10.068360 9.010050 39 H 11.050134 12.034156 12.348780 11.767208 10.799662 40 H 9.908928 10.607182 10.433835 9.571970 8.832793 41 H 7.505242 8.290592 8.210056 7.356442 6.494412 42 H 4.066153 5.017933 5.097008 4.181162 2.926979 43 H 4.458985 5.692639 6.154805 5.497848 4.180020 21 22 23 24 25 21 C 0.000000 22 C 1.380474 0.000000 23 C 3.784798 2.420088 0.000000 24 C 3.523917 2.221660 1.406578 0.000000 25 C 4.803781 3.604218 2.556183 1.470515 0.000000 26 C 6.019618 4.726506 3.019108 2.506544 1.400870 27 C 7.218820 5.984412 4.403905 3.775140 2.420089 28 C 7.413892 6.329520 5.216984 4.262129 2.791841 29 C 6.472115 5.549156 4.972093 3.755068 2.420659 30 C 5.105896 4.165431 3.797645 2.476946 1.401712 31 C 8.794107 7.743629 6.621224 5.691747 4.221483 32 H 6.597236 7.805217 9.841276 10.005207 11.351107 33 H 4.646863 5.270720 6.601535 7.211892 8.656826 34 H 3.873839 4.588878 6.224025 6.567496 7.936256 35 H 6.006291 7.062555 9.145000 8.883347 9.918669 36 H 1.085381 2.089604 4.455047 3.865741 4.925952 37 H 4.831460 3.483376 1.081876 2.241048 2.943731 38 H 6.202211 4.841204 2.712768 2.746694 2.167491 39 H 8.153326 6.872550 5.057006 4.651505 3.403730 40 H 6.954814 6.192308 5.918080 4.623323 3.404981 41 H 4.477673 3.778853 4.072947 2.667585 2.149591 42 H 2.693053 3.887283 6.086377 5.898610 7.094969 43 H 2.770338 3.485091 5.203603 5.382967 6.698244 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.409255 1.400731 0.000000 29 C 2.792240 2.429477 1.401632 0.000000 30 C 2.418066 2.790964 2.408386 1.384503 0.000000 31 C 3.715417 2.449483 1.429643 2.451141 3.715168 32 H 12.486279 13.737893 13.958309 12.959157 11.629221 33 H 9.505315 10.857067 11.416335 10.728398 9.359825 34 H 8.932226 10.213976 10.599221 9.782529 8.438782 35 H 11.156766 12.183772 12.104083 10.978241 9.833413 36 H 6.252331 7.325310 7.314371 6.223621 4.923768 37 H 2.884757 4.218057 5.266918 5.308290 4.320079 38 H 1.084413 2.128824 3.384338 3.876529 3.409022 39 H 2.147233 1.084309 2.158323 3.411489 3.875260 40 H 3.876710 3.411284 2.158923 1.084485 2.147304 41 H 3.397117 3.875022 3.394841 2.145355 1.084120 42 H 8.298721 9.449879 9.559160 8.540321 7.252352 43 H 7.707000 8.957827 9.315319 8.506314 7.180824 31 32 33 34 35 31 C 0.000000 32 H 15.319068 0.000000 33 H 12.835037 4.164513 0.000000 34 H 11.985534 5.223927 3.852832 0.000000 35 H 13.311402 6.125547 7.329018 4.260336 0.000000 36 H 8.632141 6.782109 5.425624 4.510932 5.821827 37 H 6.598339 10.680010 7.209829 6.971525 10.072327 38 H 4.576391 12.485496 9.233830 8.840283 11.429573 39 H 2.672327 14.622109 11.572942 11.021762 13.145996 40 H 2.674139 13.303590 11.359364 10.305294 11.105499 41 H 4.593550 10.883108 8.934415 7.897198 8.981548 42 H 10.883059 4.587003 3.829183 4.541761 6.135746 43 H 10.690219 5.131921 2.758024 4.519784 7.237884 36 37 38 39 40 36 H 0.000000 37 H 5.533746 0.000000 38 H 6.607459 2.210833 0.000000 39 H 8.326215 4.658774 2.450502 0.000000 40 H 6.548365 6.334028 4.960961 4.306129 0.000000 41 H 4.115368 4.805431 4.303241 4.959329 2.478160 42 H 2.668352 7.060129 8.471991 10.383261 8.878665 43 H 3.314702 6.031229 7.669452 9.779966 9.038486 41 42 43 41 H 0.000000 42 H 6.512613 0.000000 43 H 6.668712 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167675 0.0585069 0.0553835 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6500368039 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= 0.000075 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 767 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2988 859. Error on total polarization charges = 0.01019 SCF Done: E(RPBE1PBE) = -1753.10334361 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000137 0.000000011 0.000000108 2 9 -0.000001460 -0.000000207 0.000000677 3 9 -0.000000501 -0.000000292 -0.000000459 4 8 -0.000000381 -0.000000242 -0.000000153 5 1 -0.000000837 -0.000000073 0.000000276 6 7 -0.000001626 -0.000000670 -0.000000816 7 7 -0.000000883 -0.000000358 -0.000000864 8 7 -0.000001152 -0.000000552 -0.000000944 9 7 0.000000573 0.000000148 -0.000000063 10 7 0.000002669 0.000000794 0.000000403 11 6 -0.000001703 -0.000000483 -0.000000547 12 6 -0.000001003 -0.000000491 -0.000000549 13 6 -0.000000853 -0.000000354 -0.000000458 14 6 -0.000000586 -0.000000014 -0.000000146 15 6 -0.000000590 -0.000000424 0.000000213 16 6 -0.000001020 -0.000000158 0.000000279 17 6 -0.000001326 -0.000000068 0.000000442 18 6 -0.000001089 -0.000000471 0.000000339 19 6 -0.000000954 -0.000000375 0.000000057 20 6 -0.000000615 -0.000000015 -0.000000131 21 6 -0.000000100 -0.000000111 -0.000000462 22 6 0.000000124 0.000000227 0.000000266 23 6 0.000000518 0.000000199 0.000000229 24 6 0.000000617 0.000000239 0.000000577 25 6 0.000001206 0.000000456 0.000000145 26 6 0.000001424 0.000000553 0.000000256 27 6 0.000001784 0.000000765 0.000000440 28 6 0.000001965 0.000000541 0.000000241 29 6 0.000001633 0.000000439 0.000000359 30 6 0.000001308 0.000000225 0.000000131 31 6 0.000002178 0.000000842 0.000000724 32 1 -0.000001757 -0.000000720 -0.000000947 33 1 -0.000001146 -0.000000459 -0.000000526 34 1 -0.000001165 -0.000000283 0.000000376 35 1 -0.000001404 -0.000000235 0.000000489 36 1 -0.000000012 -0.000000017 -0.000000149 37 1 0.000000665 0.000000226 0.000000439 38 1 0.000001324 0.000000369 0.000000399 39 1 0.000001959 0.000000637 0.000000605 40 1 0.000001749 0.000000557 0.000000240 41 1 0.000001087 0.000000353 0.000000077 42 1 -0.000000479 -0.000000226 -0.000000826 43 1 -0.000000279 -0.000000284 -0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002669 RMS 0.000000797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000064 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 30 DE= -2.73D-12 DEPred=-1.09D-11 R= 2.50D-01 Trust test= 2.50D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00257 0.00517 0.00591 0.00738 Eigenvalues --- 0.01175 0.01506 0.01535 0.01710 0.01797 Eigenvalues --- 0.01844 0.01889 0.01942 0.02066 0.02076 Eigenvalues --- 0.02079 0.02128 0.02138 0.02144 0.02177 Eigenvalues --- 0.02180 0.02183 0.02210 0.02216 0.02242 Eigenvalues --- 0.02313 0.02374 0.02407 0.02467 0.02504 Eigenvalues --- 0.02545 0.03618 0.04790 0.05012 0.05502 Eigenvalues --- 0.05758 0.06353 0.06710 0.07227 0.07429 Eigenvalues --- 0.07670 0.08498 0.09474 0.11334 0.12726 Eigenvalues --- 0.14827 0.15714 0.15890 0.15920 0.15959 Eigenvalues --- 0.15999 0.16006 0.16017 0.16024 0.16092 Eigenvalues --- 0.16177 0.16437 0.18829 0.21818 0.22032 Eigenvalues --- 0.22606 0.22984 0.23143 0.23677 0.23814 Eigenvalues --- 0.23861 0.24003 0.24219 0.24828 0.24933 Eigenvalues --- 0.25156 0.25203 0.25493 0.25849 0.26209 Eigenvalues --- 0.27653 0.28359 0.32169 0.32924 0.34373 Eigenvalues --- 0.34422 0.34823 0.34983 0.35251 0.35325 Eigenvalues --- 0.35367 0.35388 0.35449 0.35535 0.35786 Eigenvalues --- 0.35867 0.35905 0.36541 0.37307 0.40046 Eigenvalues --- 0.40516 0.40950 0.41306 0.41853 0.42489 Eigenvalues --- 0.43160 0.44402 0.45126 0.45716 0.46011 Eigenvalues --- 0.46628 0.46824 0.46953 0.47426 0.48848 Eigenvalues --- 0.49167 0.50891 0.51748 0.52360 0.52396 Eigenvalues --- 0.53601 0.54419 0.55267 0.56036 0.57909 Eigenvalues --- 0.60010 0.65389 1.27071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.36032145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.33395 0.66605 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34335 0.00000 0.00000 0.00000 0.00000 3.34335 R2 3.17571 0.00000 0.00000 -0.00000 -0.00000 3.17571 R3 2.54587 -0.00000 0.00000 -0.00000 -0.00000 2.54587 R4 2.59648 -0.00000 -0.00000 0.00000 -0.00000 2.59648 R5 1.82652 0.00000 0.00000 0.00000 0.00000 1.82652 R6 2.65754 0.00000 0.00000 0.00000 0.00000 2.65754 R7 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R8 2.49474 -0.00000 -0.00000 0.00000 0.00000 2.49474 R9 2.55210 0.00000 -0.00000 0.00000 0.00000 2.55210 R10 2.49432 -0.00000 -0.00000 -0.00000 -0.00000 2.49432 R11 2.54307 0.00000 0.00000 -0.00000 -0.00000 2.54307 R12 2.72197 0.00000 -0.00000 0.00000 0.00000 2.72197 R13 2.53623 -0.00000 0.00000 -0.00000 0.00000 2.53623 R14 2.52402 0.00000 -0.00000 0.00000 0.00000 2.52402 R15 2.19596 -0.00000 -0.00000 -0.00000 -0.00000 2.19596 R16 2.04429 0.00000 0.00000 0.00000 0.00000 2.04429 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92608 -0.00000 0.00000 -0.00000 0.00000 2.92608 R19 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R20 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R21 2.95060 -0.00000 -0.00000 -0.00000 -0.00000 2.95060 R22 2.79280 -0.00000 0.00000 -0.00000 -0.00000 2.79279 R23 2.64215 0.00000 -0.00000 0.00000 0.00000 2.64215 R24 2.63744 0.00000 -0.00000 0.00000 0.00000 2.63744 R25 2.62005 0.00000 0.00000 0.00000 0.00000 2.62005 R26 2.04789 0.00000 0.00000 0.00000 0.00000 2.04789 R27 2.63741 -0.00000 -0.00000 -0.00000 -0.00000 2.63741 R28 2.61922 -0.00000 -0.00000 0.00000 -0.00000 2.61922 R29 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R30 2.58859 -0.00000 -0.00000 0.00000 -0.00000 2.58859 R31 2.60872 0.00000 -0.00000 0.00000 0.00000 2.60872 R32 2.05107 0.00000 -0.00000 0.00000 0.00000 2.05107 R33 2.65805 0.00000 -0.00000 -0.00000 -0.00000 2.65805 R34 2.04445 0.00000 0.00000 0.00000 0.00000 2.04445 R35 2.77887 -0.00000 -0.00000 -0.00000 -0.00000 2.77887 R36 2.64726 -0.00000 -0.00000 -0.00000 -0.00000 2.64726 R37 2.64885 -0.00000 -0.00000 -0.00000 -0.00000 2.64885 R38 2.61846 0.00000 0.00000 0.00000 0.00000 2.61846 R39 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R40 2.64700 -0.00000 0.00000 -0.00000 -0.00000 2.64700 R41 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R42 2.64870 -0.00000 -0.00000 0.00000 -0.00000 2.64870 R43 2.70163 0.00000 0.00000 0.00000 0.00000 2.70163 R44 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R45 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55441 0.00000 -0.00000 0.00000 -0.00000 1.55441 A2 1.90758 -0.00000 -0.00000 -0.00000 -0.00000 1.90758 A3 1.78744 -0.00000 -0.00000 0.00000 -0.00000 1.78744 A4 1.78574 -0.00000 -0.00000 0.00000 -0.00000 1.78574 A5 1.91619 0.00000 0.00000 -0.00000 0.00000 1.91619 A6 2.11312 -0.00000 0.00000 -0.00000 0.00000 2.11312 A7 2.25311 -0.00000 -0.00000 0.00000 -0.00000 2.25311 A8 1.95702 0.00000 -0.00000 0.00000 -0.00000 1.95702 A9 2.01029 0.00000 0.00000 -0.00000 0.00000 2.01029 A10 2.15150 -0.00000 -0.00000 -0.00000 -0.00000 2.15150 A11 2.12137 -0.00000 -0.00000 0.00000 0.00000 2.12137 A12 1.92510 -0.00000 -0.00000 0.00000 -0.00000 1.92510 A13 2.21696 0.00000 -0.00000 0.00000 0.00000 2.21696 A14 2.14112 0.00000 0.00000 -0.00000 0.00000 2.14112 A15 1.95332 0.00000 0.00000 0.00000 0.00000 1.95332 A16 1.87901 -0.00000 0.00000 -0.00000 -0.00000 1.87901 A17 1.90905 -0.00000 -0.00000 0.00000 -0.00000 1.90905 A18 1.92259 0.00000 0.00000 -0.00000 0.00000 1.92259 A19 1.88529 0.00000 -0.00000 0.00000 0.00000 1.88529 A20 1.91458 -0.00000 0.00000 -0.00000 -0.00000 1.91458 A21 1.83684 -0.00000 -0.00000 0.00000 -0.00000 1.83684 A22 1.95725 -0.00000 -0.00000 -0.00000 -0.00000 1.95725 A23 1.95677 0.00000 -0.00000 0.00000 -0.00000 1.95677 A24 1.93414 0.00000 0.00000 -0.00000 -0.00000 1.93414 A25 1.93467 -0.00000 -0.00000 0.00000 -0.00000 1.93467 A26 1.84631 -0.00000 0.00000 -0.00000 0.00000 1.84631 A27 2.09312 0.00000 -0.00000 0.00000 0.00000 2.09312 A28 2.12934 -0.00000 0.00000 0.00000 0.00000 2.12934 A29 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 A30 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A31 2.13933 0.00000 -0.00000 0.00000 -0.00000 2.13933 A32 2.07075 -0.00000 0.00000 -0.00000 -0.00000 2.07075 A33 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 A34 2.08991 -0.00000 -0.00000 0.00000 -0.00000 2.08991 A35 2.12882 0.00000 0.00000 -0.00000 0.00000 2.12882 A36 2.08268 -0.00000 -0.00000 0.00000 -0.00000 2.08268 A37 2.05835 0.00000 0.00000 -0.00000 0.00000 2.05835 A38 2.14097 0.00000 0.00000 -0.00000 0.00000 2.14097 A39 2.06458 0.00000 0.00000 -0.00000 0.00000 2.06458 A40 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 A41 2.08441 0.00000 0.00000 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A60 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A61 2.08893 0.00000 -0.00000 0.00000 -0.00000 2.08893 A62 2.09919 -0.00000 0.00000 -0.00000 0.00000 2.09919 A63 2.09506 -0.00000 -0.00000 -0.00000 -0.00000 2.09506 A64 2.09805 -0.00000 0.00000 -0.00000 0.00000 2.09805 A65 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A66 2.09319 0.00000 -0.00000 0.00000 -0.00000 2.09319 A67 2.08796 0.00000 0.00000 -0.00000 0.00000 2.08796 A68 2.09448 -0.00000 -0.00000 -0.00000 -0.00000 2.09448 A69 2.10075 0.00000 -0.00000 0.00000 0.00000 2.10075 A70 2.10552 -0.00000 -0.00000 -0.00000 -0.00000 2.10552 A71 2.07964 0.00000 0.00000 0.00000 0.00000 2.07964 A72 2.09802 0.00000 0.00000 -0.00000 0.00000 2.09802 A73 3.14187 -0.00000 0.00000 -0.00000 0.00000 3.14187 A74 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 -0.00623 -0.00000 -0.00000 0.00000 -0.00000 -0.00623 D2 3.08062 -0.00000 -0.00000 0.00000 -0.00000 3.08061 D3 0.00177 0.00000 -0.00000 -0.00000 -0.00000 0.00177 D4 3.13762 0.00000 -0.00000 0.00000 -0.00000 3.13761 D5 -2.86451 -0.00000 -0.00000 0.00000 -0.00000 -2.86451 D6 -0.76019 -0.00000 -0.00000 0.00000 -0.00000 -0.76019 D7 1.31397 -0.00000 -0.00000 0.00000 -0.00000 1.31397 D8 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D9 3.13608 -0.00000 -0.00000 -0.00000 -0.00000 3.13608 D10 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D11 3.13810 -0.00000 -0.00000 -0.00000 -0.00000 3.13810 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10802 0.00000 0.00000 -0.00000 0.00000 -3.10802 D14 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D15 -3.13255 -0.00000 0.00000 -0.00000 -0.00000 -3.13255 D16 0.00642 -0.00000 -0.00000 -0.00000 -0.00000 0.00642 D17 -3.13661 -0.00000 -0.00000 0.00000 -0.00000 -3.13661 D18 3.10581 -0.00000 -0.00000 0.00000 -0.00000 3.10581 D19 -0.03722 0.00000 -0.00000 0.00000 0.00000 -0.03722 D20 1.78161 0.00000 -0.00001 0.00001 0.00000 1.78161 D21 -0.33357 0.00000 -0.00001 0.00001 0.00000 -0.33357 D22 -2.41296 0.00000 -0.00001 0.00001 0.00000 -2.41296 D23 -1.31362 0.00000 -0.00001 0.00001 0.00000 -1.31362 D24 2.85439 -0.00000 -0.00001 0.00001 -0.00000 2.85439 D25 0.77499 0.00000 -0.00001 0.00001 0.00000 0.77499 D26 0.00912 0.00000 0.00000 -0.00000 0.00000 0.00912 D27 -3.08011 0.00000 0.00000 -0.00000 0.00000 -3.08011 D28 -0.00787 -0.00000 -0.00000 0.00000 -0.00000 -0.00788 D29 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D30 1.14873 -0.00000 -0.00000 0.00000 -0.00000 1.14873 D31 -0.97073 -0.00000 -0.00000 0.00000 -0.00000 -0.97073 D32 -3.01528 0.00000 -0.00000 0.00000 -0.00000 -3.01528 D33 -3.04466 -0.00000 0.00000 -0.00000 -0.00000 -3.04467 D34 1.11906 -0.00000 0.00000 -0.00000 -0.00000 1.11906 D35 -0.92549 0.00000 -0.00000 -0.00000 -0.00000 -0.92549 D36 -0.95378 -0.00000 0.00000 -0.00000 -0.00000 -0.95378 D37 -3.07324 0.00000 0.00000 -0.00000 -0.00000 -3.07324 D38 1.16540 0.00000 -0.00000 -0.00000 -0.00000 1.16540 D39 -0.04172 0.00000 -0.00000 -0.00000 -0.00000 -0.04172 D40 -3.12775 0.00000 -0.00000 -0.00000 -0.00000 -3.12775 D41 2.00526 -0.00000 -0.00000 -0.00000 -0.00000 2.00526 D42 -1.08077 -0.00000 -0.00000 -0.00000 -0.00000 -1.08077 D43 -2.17987 -0.00000 -0.00000 -0.00000 -0.00000 -2.17987 D44 1.01729 -0.00000 -0.00000 -0.00000 -0.00000 1.01728 D45 0.10114 0.00000 0.00001 -0.00000 0.00000 0.10114 D46 -3.03375 0.00000 0.00000 -0.00000 0.00000 -3.03374 D47 -1.94589 0.00000 0.00001 -0.00000 0.00001 -1.94588 D48 1.20241 0.00000 0.00000 -0.00000 0.00000 1.20242 D49 2.23959 0.00000 0.00001 -0.00000 0.00001 2.23960 D50 -0.89529 0.00000 0.00000 -0.00000 0.00000 -0.89529 D51 -3.10993 0.00000 0.00000 -0.00000 -0.00000 -3.10993 D52 -0.02686 0.00000 -0.00000 0.00000 0.00000 -0.02686 D53 -0.02170 0.00000 -0.00000 0.00000 -0.00000 -0.02170 D54 3.06137 0.00000 -0.00000 0.00000 -0.00000 3.06137 D55 0.05234 -0.00000 -0.00000 0.00000 0.00000 0.05234 D56 -3.12620 0.00000 0.00000 0.00000 0.00000 -3.12620 D57 -3.03472 -0.00000 0.00000 0.00000 0.00000 -3.03471 D58 0.06993 0.00000 0.00000 0.00000 0.00000 0.06993 D59 3.13778 -0.00000 -0.00000 -0.00000 -0.00000 3.13778 D60 -0.05344 -0.00000 -0.00000 -0.00000 -0.00000 -0.05344 D61 0.05238 -0.00000 -0.00000 -0.00000 -0.00000 0.05238 D62 -3.13884 -0.00000 0.00000 -0.00000 -0.00000 -3.13884 D63 -3.10809 0.00000 0.00000 0.00000 0.00000 -3.10809 D64 0.08438 0.00000 0.00000 0.00000 0.00000 0.08438 D65 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D66 -3.00685 0.00000 0.00000 0.00000 0.00000 -3.00685 D67 -0.03627 0.00000 0.00000 0.00000 0.00000 -0.03627 D68 3.05192 -0.00000 0.00000 -0.00000 0.00000 3.05192 D69 3.06344 -0.00000 -0.00000 -0.00000 -0.00000 3.06344 D70 -0.04037 -0.00000 -0.00000 -0.00000 -0.00000 -0.04037 D71 0.08248 0.00000 -0.00000 -0.00000 -0.00000 0.08248 D72 -3.11843 -0.00000 -0.00001 0.00000 -0.00001 -3.11843 D73 -3.06572 0.00000 0.00000 -0.00000 -0.00000 -3.06572 D74 0.01656 0.00000 -0.00000 0.00000 -0.00000 0.01655 D75 0.00304 -0.00000 0.00000 -0.00000 0.00000 0.00305 D76 3.13494 0.00000 -0.00000 0.00000 0.00000 3.13494 D77 -3.13225 -0.00000 0.00001 -0.00000 0.00001 -3.13225 D78 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D79 -3.09292 0.00000 0.00005 0.00000 0.00005 -3.09287 D80 0.04949 0.00000 0.00005 0.00000 0.00005 0.04954 D81 0.05892 0.00000 0.00005 0.00000 0.00005 0.05898 D82 -3.08185 0.00000 0.00005 0.00000 0.00005 -3.08180 D83 -3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 -0.00000 0.00000 0.00218 D86 -3.13517 0.00000 0.00001 -0.00000 0.00001 -3.13516 D87 3.13884 -0.00000 0.00000 -0.00000 0.00000 3.13884 D88 -0.00151 0.00000 0.00000 -0.00000 0.00000 -0.00151 D89 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D90 3.14089 0.00000 -0.00000 0.00000 -0.00000 3.14089 D91 -0.00071 0.00000 -0.00000 0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D93 3.13674 -0.00000 -0.00000 0.00000 -0.00000 3.13673 D94 -0.00360 -0.00000 -0.00000 0.00000 -0.00000 -0.00360 D95 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D96 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D102 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 -0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.138053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200567 5.357615 7.722624 2 9 0 -0.349299 7.418354 1.467912 3 9 0 2.951203 10.149376 4.814356 4 8 0 2.728594 5.925815 5.047722 5 1 0 1.784044 5.732441 4.979501 6 7 0 5.158702 6.087783 1.633250 7 7 0 4.906153 8.149786 2.526305 8 7 0 4.745490 7.199087 3.471950 9 7 0 1.882077 7.728177 8.746224 10 7 0 -0.104285 9.145844 15.943123 11 6 0 5.152385 7.433119 1.445568 12 6 0 4.894401 5.979836 2.922168 13 6 0 4.413090 7.549078 4.829072 14 6 0 2.912976 7.317261 5.134859 15 6 0 2.013697 8.094609 4.122455 16 6 0 1.193530 7.391193 3.235102 17 6 0 0.434180 8.105907 2.321388 18 6 0 0.418116 9.501372 2.304908 19 6 0 1.256959 10.200110 3.158837 20 6 0 2.044467 9.486399 4.023048 21 6 0 2.561198 7.842535 6.470703 22 6 0 2.205321 7.122092 7.593210 23 6 0 1.769990 5.505041 9.340338 24 6 0 1.643157 6.851893 9.725517 25 6 0 1.271007 7.321208 11.068522 26 6 0 1.071062 6.427687 12.128748 27 6 0 0.717284 6.892784 13.385130 28 6 0 0.559192 8.268427 13.596459 29 6 0 0.758837 9.171302 12.543116 30 6 0 1.111869 8.695866 11.291645 31 6 0 0.193348 8.752275 14.891036 32 1 0 5.340840 7.899642 0.487906 33 1 0 4.803334 5.067390 3.493334 34 1 0 1.167851 6.308444 3.197815 35 1 0 -0.296820 9.996257 1.646933 36 1 0 2.574935 8.920614 6.595639 37 1 0 1.620320 4.621948 9.947135 38 1 0 1.192938 5.359505 11.987022 39 1 0 0.564209 6.196944 14.202504 40 1 0 0.636057 10.235722 12.710575 41 1 0 1.267689 9.385805 10.470048 42 1 0 4.666998 8.597261 4.971193 43 1 0 4.997336 6.932197 5.516093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061861 0.000000 3 F 5.655303 5.436035 0.000000 4 O 2.785097 4.951378 4.235857 0.000000 5 H 2.799769 4.441251 4.571526 0.966552 0.000000 6 N 6.809125 5.668847 5.611508 4.194076 4.765709 7 N 6.489849 5.410634 3.613221 4.005665 4.648580 8 N 5.285441 5.479153 3.704824 2.858697 3.632345 9 N 2.601684 7.618980 4.739707 4.200478 4.263892 10 N 9.340215 14.579986 11.584151 11.709123 11.636928 11 C 7.240330 5.501749 4.855098 4.595894 5.169789 12 C 5.539700 5.628550 4.974078 3.035064 3.737398 13 C 4.250931 5.830508 2.983099 2.349536 3.199169 14 C 3.323291 4.909089 2.850449 1.406312 1.951993 15 C 4.526287 3.617688 2.362141 2.463913 2.523313 16 C 5.028659 2.346065 3.631945 2.790940 2.478526 17 C 6.312415 1.347215 4.089750 4.177324 3.810648 18 C 7.049788 2.372436 3.624054 5.064183 4.819134 19 C 6.720737 3.630076 2.369342 4.899306 4.853112 20 C 5.545997 4.066404 1.374000 3.767725 3.882631 21 C 2.805742 5.803347 2.866549 2.393055 2.698175 22 C 1.769223 6.643277 4.176460 2.860839 2.989996 23 C 1.680514 8.374201 6.591633 4.418430 4.366784 24 C 2.560304 8.513448 6.058373 4.890559 4.878288 25 C 3.989337 9.736865 7.066554 6.349938 6.313759 26 C 4.672768 10.800568 8.419396 7.289733 7.218271 27 C 6.051516 11.976389 9.436840 8.630919 8.552132 28 C 6.757875 12.192195 9.294355 9.125516 9.065509 29 C 6.313472 11.267694 8.093011 8.402027 8.371683 30 C 5.006705 10.013630 6.888477 7.019513 7.005488 31 C 8.181612 13.500151 10.540263 10.550222 10.482758 32 H 8.286396 5.793939 5.430454 5.613533 6.125520 33 H 4.974487 6.014898 5.567950 2.730853 3.430321 34 H 4.737560 2.554645 4.532803 2.450404 1.971263 35 H 8.041640 2.584644 4.539347 6.106309 5.797942 36 H 3.755690 6.091101 2.196453 3.374682 3.660855 37 H 2.413781 9.143112 7.659578 5.189661 5.092875 38 H 4.381827 10.829083 8.802358 7.129714 7.042289 39 H 6.735799 12.825606 10.462160 9.411063 9.314909 40 H 7.150054 11.632109 8.229073 9.037330 9.020361 41 H 4.964365 9.355425 5.950136 6.596014 6.615119 42 H 4.914159 6.231054 2.318967 3.301498 4.064319 43 H 3.894869 6.723885 3.876769 2.525741 3.471685 6 7 8 9 10 6 N 0.000000 7 N 2.261235 0.000000 8 N 2.187820 1.350513 0.000000 9 N 8.001347 6.928938 6.024702 0.000000 10 N 15.550666 14.356449 13.521847 7.599392 0.000000 11 C 1.358379 1.319937 2.080038 8.005095 15.515963 12 C 1.320158 2.205794 1.345737 6.786046 14.302298 13 C 3.592297 2.430369 1.440404 4.667139 12.102829 14 C 4.337760 3.386799 2.477366 3.778037 11.369527 15 C 4.484925 3.304095 2.947510 4.640133 12.054838 16 C 4.470726 3.855052 3.565028 5.564182 12.894065 17 C 5.183383 4.476880 4.553407 6.596788 13.671982 18 C 5.880209 4.692363 5.038717 6.839442 13.652847 19 C 5.870455 4.233266 4.612378 6.141671 12.899707 20 C 5.192320 3.495143 3.582043 5.042431 12.116984 21 C 5.764298 4.599075 3.765326 2.377452 9.926236 22 C 6.731521 5.833024 4.841815 1.342113 8.896679 23 C 8.439322 7.953693 6.794216 2.303881 7.769500 24 C 8.855942 8.010014 6.989429 1.335654 6.853786 25 C 10.279098 9.320424 8.354331 2.435590 5.383536 26 C 11.268531 10.482388 9.435922 3.713554 4.829004 27 C 12.588919 11.706441 10.704737 4.855313 3.506364 28 C 13.001118 11.893631 11.007918 5.056350 2.591697 29 C 12.161088 10.889454 10.102924 4.214340 3.507945 30 C 10.791828 9.566921 8.751639 2.829984 4.828846 31 C 14.405663 13.246135 12.390719 6.454401 1.162054 32 H 2.151237 2.099189 3.122457 8.955013 16.433689 33 H 2.151140 3.232164 2.132589 6.573156 13.989845 34 H 4.292254 4.220944 3.697012 5.771534 13.119148 35 H 6.711116 5.590499 6.048119 7.764774 14.322755 36 H 6.271051 4.752708 4.175213 2.554794 9.726479 37 H 9.153660 8.849353 7.637824 3.340563 7.706606 38 H 11.111177 10.539393 9.408036 4.072872 5.627600 39 H 13.383102 12.609508 11.559939 5.818285 3.488932 40 H 12.663603 11.238514 10.557499 4.853496 3.490746 41 H 10.203231 8.824354 8.114815 2.469164 5.647516 42 H 4.204892 2.496979 2.051531 4.770949 11.977034 43 H 3.976876 3.229500 2.076819 4.557650 11.817349 11 12 13 14 15 11 C 0.000000 12 C 2.087806 0.000000 13 C 3.465270 2.516041 0.000000 14 C 4.317319 3.257415 1.548414 0.000000 15 C 4.177877 3.769803 2.560078 1.561389 0.000000 16 C 4.344735 3.973198 3.596002 2.563403 1.398164 17 C 4.845736 4.977417 4.736059 3.831712 2.395588 18 C 5.237312 5.728817 5.112990 4.359277 2.797917 19 C 5.076009 5.576532 4.447338 3.867541 2.436051 20 C 4.529737 4.650811 3.164374 2.587584 1.395675 21 C 5.668673 4.637411 2.492102 1.477883 2.424369 22 C 6.824619 5.509494 3.563288 2.565610 3.609522 23 C 8.802583 7.154039 5.613875 4.719810 5.830228 24 C 9.011663 7.590562 5.668666 4.785724 5.751169 25 C 10.376842 9.016171 6.989660 6.156657 7.028341 26 C 11.480349 9.978958 8.106290 7.286869 8.232126 27 C 12.748145 11.302891 9.343224 8.547994 9.429857 28 C 13.016886 11.746156 9.604014 8.834234 9.586581 29 C 12.061513 10.947647 8.688593 7.934736 8.581460 30 C 10.717534 9.577709 7.346975 6.561292 7.250661 31 C 14.391415 13.154471 10.977114 10.229302 10.941139 32 H 1.081793 3.132187 4.453014 5.275212 4.931313 33 H 3.148310 1.080316 2.845217 3.366003 4.164364 34 H 4.495751 3.751151 3.838195 2.795588 2.181926 35 H 6.025285 6.686302 6.188533 5.444763 3.883679 36 H 5.948035 5.246188 2.894941 2.195197 2.667192 37 H 9.625736 7.868521 6.523973 5.665127 6.792717 38 H 11.449862 9.811076 8.148611 7.330994 8.366950 39 H 13.613188 12.084853 10.222690 9.433663 10.359031 40 H 12.456010 11.491691 9.143420 8.431681 8.957570 41 H 10.017239 9.040141 6.714740 5.953998 6.520403 42 H 3.744443 3.331835 1.087821 2.177563 2.830728 43 H 4.104161 2.765146 1.092651 2.153641 3.492211 16 17 18 19 20 16 C 0.000000 17 C 1.386471 0.000000 18 C 2.432979 1.395655 0.000000 19 C 2.810667 2.400827 1.386033 0.000000 20 C 2.394753 2.719270 2.365850 1.369822 0.000000 21 C 3.541657 4.670159 4.969748 4.269386 2.993378 22 C 4.482102 5.647738 6.068049 5.480625 4.285076 23 C 6.415901 7.603588 8.203384 7.779321 6.648317 24 C 6.528284 7.606268 7.974078 7.381124 6.294428 25 C 7.834115 8.822040 9.070914 8.417327 7.411140 26 C 8.946523 9.970273 10.314151 9.732678 8.718119 27 C 10.173410 11.133652 11.387079 10.761353 9.804939 28 C 10.417756 11.276935 11.359542 10.637774 9.764205 29 C 9.486667 10.282227 10.249192 9.453637 8.622278 30 C 8.161907 9.015145 9.049397 8.272023 7.370698 31 C 11.777678 12.588560 12.610404 11.868951 11.048925 32 H 5.000579 5.242091 5.486369 5.394822 5.087347 33 H 4.300864 5.449362 6.348440 6.247678 5.236371 34 H 1.083695 2.130088 3.399144 3.892881 3.398362 35 H 3.395554 2.136042 1.090402 2.177531 3.374538 36 H 3.942159 4.849310 4.837306 3.896894 2.686956 37 H 7.273393 8.467403 9.146459 8.793686 7.677082 38 H 8.984646 10.076851 10.559297 10.068386 9.010063 39 H 11.050166 12.034200 12.348822 11.767235 10.799676 40 H 9.908921 10.607171 10.433824 9.571964 8.832793 41 H 7.505226 8.290569 8.210034 7.356427 6.494406 42 H 4.066152 5.017932 5.097008 4.181163 2.926980 43 H 4.458984 5.692638 6.154806 5.497848 4.180020 21 22 23 24 25 21 C 0.000000 22 C 1.380474 0.000000 23 C 3.784798 2.420088 0.000000 24 C 3.523917 2.221660 1.406578 0.000000 25 C 4.803781 3.604218 2.556182 1.470514 0.000000 26 C 6.019615 4.726505 3.019107 2.506543 1.400870 27 C 7.218819 5.984411 4.403903 3.775139 2.420089 28 C 7.413893 6.329520 5.216982 4.262128 2.791840 29 C 6.472119 5.549157 4.972091 3.755068 2.420659 30 C 5.105900 4.165433 3.797643 2.476946 1.401711 31 C 8.794109 7.743630 6.621222 5.691746 4.221483 32 H 6.597237 7.805217 9.841272 10.005204 11.351104 33 H 4.646862 5.270716 6.601527 7.211885 8.656818 34 H 3.873841 4.588884 6.224035 6.567507 7.936268 35 H 6.006292 7.062560 9.145010 8.883359 9.918685 36 H 1.085381 2.089603 4.455047 3.865741 4.925952 37 H 4.831461 3.483376 1.081876 2.241047 2.943728 38 H 6.202205 4.841200 2.712767 2.746693 2.167491 39 H 8.153324 6.872548 5.057005 4.651505 3.403730 40 H 6.954820 6.192311 5.918078 4.623323 3.404980 41 H 4.477679 3.778856 4.072945 2.667585 2.149591 42 H 2.693053 3.887280 6.086371 5.898604 7.094962 43 H 2.770337 3.485086 5.203594 5.382957 6.698233 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.409255 1.400731 0.000000 29 C 2.792240 2.429477 1.401632 0.000000 30 C 2.418066 2.790964 2.408386 1.384503 0.000000 31 C 3.715417 2.449483 1.429643 2.451141 3.715168 32 H 12.486266 13.737882 13.958307 12.959164 11.629228 33 H 9.505295 10.857048 11.416327 10.728401 9.359830 34 H 8.932253 10.214002 10.599235 9.782529 8.438780 35 H 11.156802 12.183810 12.104104 10.978240 9.833407 36 H 6.252328 7.325308 7.314372 6.223627 4.923773 37 H 2.884756 4.218054 5.266913 5.308285 4.320075 38 H 1.084414 2.128825 3.384339 3.876529 3.409022 39 H 2.147233 1.084309 2.158323 3.411489 3.875261 40 H 3.876710 3.411284 2.158923 1.084485 2.147304 41 H 3.397117 3.875022 3.394841 2.145355 1.084120 42 H 8.298698 9.449858 9.559154 8.540331 7.252364 43 H 7.706968 8.957798 9.315308 8.506322 7.180835 31 32 33 34 35 31 C 0.000000 32 H 15.319067 0.000000 33 H 12.835028 4.164513 0.000000 34 H 11.985549 5.223922 3.852828 0.000000 35 H 13.311425 6.125549 7.329018 4.260336 0.000000 36 H 8.632143 6.782110 5.425624 4.510934 5.821828 37 H 6.598334 10.680007 7.209822 6.971535 10.072337 38 H 4.576392 12.485474 9.233798 8.840321 11.429624 39 H 2.672327 14.622092 11.572916 11.021796 13.146046 40 H 2.674139 13.303604 11.359374 10.305286 11.105485 41 H 4.593550 10.883125 8.934430 7.897182 8.981520 42 H 10.883054 4.587003 3.829183 4.541759 6.135747 43 H 10.690208 5.131921 2.758024 4.519783 7.237884 36 37 38 39 40 36 H 0.000000 37 H 5.533746 0.000000 38 H 6.607452 2.210834 0.000000 39 H 8.326211 4.658772 2.450503 0.000000 40 H 6.548374 6.334022 4.960961 4.306128 0.000000 41 H 4.115379 4.805426 4.303241 4.959329 2.478160 42 H 2.668353 7.060124 8.471954 10.383232 8.878687 43 H 3.314702 6.031220 7.669402 9.779926 9.038507 41 42 43 41 H 0.000000 42 H 6.512643 0.000000 43 H 6.668743 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167679 0.0585069 0.0553835 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6498884131 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= -0.000048 0.000027 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2093 1781. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2010 726. Error on total polarization charges = 0.01019 SCF Done: E(RPBE1PBE) = -1753.10334361 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000094 0.000000026 0.000000165 2 9 -0.000001499 -0.000000242 0.000000696 3 9 -0.000000427 -0.000000209 -0.000000404 4 8 -0.000000507 -0.000000246 -0.000000113 5 1 -0.000000761 -0.000000118 0.000000283 6 7 -0.000001562 -0.000000621 -0.000000779 7 7 -0.000001057 -0.000000437 -0.000000804 8 7 -0.000001044 -0.000000476 -0.000000815 9 7 0.000000553 0.000000093 -0.000000056 10 7 0.000002641 0.000000810 0.000000443 11 6 -0.000001606 -0.000000573 -0.000000661 12 6 -0.000001176 -0.000000465 -0.000000635 13 6 -0.000000689 -0.000000322 -0.000000532 14 6 -0.000000572 0.000000003 -0.000000147 15 6 -0.000000634 -0.000000415 0.000000117 16 6 -0.000000986 -0.000000177 0.000000305 17 6 -0.000001299 -0.000000197 0.000000444 18 6 -0.000001200 -0.000000485 0.000000279 19 6 -0.000000908 0.000000015 0.000000045 20 6 -0.000000668 -0.000000293 -0.000000107 21 6 -0.000000120 -0.000000106 -0.000000219 22 6 0.000000163 0.000000214 0.000000150 23 6 0.000000590 0.000000170 0.000000180 24 6 0.000000701 0.000000297 0.000000348 25 6 0.000001164 0.000000422 0.000000200 26 6 0.000001383 0.000000503 0.000000373 27 6 0.000001758 0.000000681 0.000000441 28 6 0.000001931 0.000000571 0.000000339 29 6 0.000001671 0.000000462 0.000000312 30 6 0.000001301 0.000000354 0.000000183 31 6 0.000002248 0.000000783 0.000000577 32 1 -0.000001767 -0.000000706 -0.000000925 33 1 -0.000001131 -0.000000448 -0.000000537 34 1 -0.000001136 -0.000000242 0.000000373 35 1 -0.000001359 -0.000000230 0.000000489 36 1 -0.000000021 -0.000000076 -0.000000189 37 1 0.000000662 0.000000254 0.000000407 38 1 0.000001287 0.000000414 0.000000429 39 1 0.000001950 0.000000650 0.000000570 40 1 0.000001771 0.000000553 0.000000230 41 1 0.000001102 0.000000336 0.000000103 42 1 -0.000000508 -0.000000271 -0.000000818 43 1 -0.000000337 -0.000000258 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002641 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 0.000000150 RMS 0.000000034 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 31 DE= -4.55D-11 DEPred=-2.14D-11 R= 2.13D+00 Trust test= 2.13D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00266 0.00518 0.00573 0.00734 Eigenvalues --- 0.01169 0.01505 0.01537 0.01710 0.01797 Eigenvalues --- 0.01845 0.01888 0.01909 0.02065 0.02075 Eigenvalues --- 0.02080 0.02123 0.02138 0.02143 0.02178 Eigenvalues --- 0.02180 0.02183 0.02210 0.02215 0.02238 Eigenvalues --- 0.02309 0.02378 0.02414 0.02464 0.02504 Eigenvalues --- 0.02543 0.03631 0.04801 0.05011 0.05500 Eigenvalues --- 0.05758 0.06371 0.06717 0.07247 0.07436 Eigenvalues --- 0.07662 0.08498 0.09450 0.11474 0.12740 Eigenvalues --- 0.14860 0.15735 0.15886 0.15920 0.15959 Eigenvalues --- 0.15999 0.16006 0.16019 0.16025 0.16096 Eigenvalues --- 0.16193 0.16432 0.18808 0.21763 0.22037 Eigenvalues --- 0.22602 0.23008 0.23147 0.23676 0.23809 Eigenvalues --- 0.23858 0.24000 0.24241 0.24833 0.24932 Eigenvalues --- 0.25142 0.25191 0.25520 0.25853 0.26246 Eigenvalues --- 0.27654 0.28352 0.32185 0.33054 0.34376 Eigenvalues --- 0.34412 0.34826 0.34983 0.35253 0.35325 Eigenvalues --- 0.35365 0.35388 0.35449 0.35535 0.35787 Eigenvalues --- 0.35868 0.35916 0.36526 0.37201 0.40030 Eigenvalues --- 0.40496 0.40892 0.41281 0.41858 0.42490 Eigenvalues --- 0.43135 0.44471 0.45136 0.45724 0.46020 Eigenvalues --- 0.46632 0.46807 0.46916 0.47428 0.48875 Eigenvalues --- 0.49212 0.50700 0.51717 0.52364 0.52423 Eigenvalues --- 0.53598 0.54442 0.55014 0.56114 0.57940 Eigenvalues --- 0.59960 0.65595 1.27094 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.00733894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.90218 0.09782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34335 0.00000 -0.00000 0.00000 0.00000 3.34335 R2 3.17571 -0.00000 0.00000 -0.00000 -0.00000 3.17571 R3 2.54587 -0.00000 0.00000 0.00000 0.00000 2.54587 R4 2.59648 0.00000 0.00000 0.00000 0.00000 2.59648 R5 1.82652 0.00000 -0.00000 0.00000 0.00000 1.82652 R6 2.65754 0.00000 -0.00000 0.00000 0.00000 2.65754 R7 2.56696 0.00000 -0.00000 0.00000 0.00000 2.56696 R8 2.49474 -0.00000 -0.00000 0.00000 -0.00000 2.49474 R9 2.55210 -0.00000 -0.00000 0.00000 0.00000 2.55210 R10 2.49432 -0.00000 0.00000 -0.00000 -0.00000 2.49432 R11 2.54307 0.00000 0.00000 0.00000 0.00000 2.54307 R12 2.72197 0.00000 -0.00000 0.00000 0.00000 2.72197 R13 2.53623 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-0.00000 2.60872 R32 2.05107 -0.00000 -0.00000 -0.00000 -0.00000 2.05107 R33 2.65805 0.00000 0.00000 0.00000 0.00000 2.65805 R34 2.04445 0.00000 -0.00000 0.00000 0.00000 2.04445 R35 2.77887 -0.00000 0.00000 -0.00000 -0.00000 2.77887 R36 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R37 2.64885 -0.00000 0.00000 -0.00000 -0.00000 2.64885 R38 2.61846 0.00000 -0.00000 0.00000 0.00000 2.61846 R39 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R40 2.64700 -0.00000 0.00000 -0.00000 -0.00000 2.64700 R41 2.04905 0.00000 -0.00000 0.00000 0.00000 2.04905 R42 2.64870 -0.00000 0.00000 -0.00000 -0.00000 2.64870 R43 2.70163 0.00000 -0.00000 0.00000 -0.00000 2.70163 R44 2.61633 0.00000 -0.00000 0.00000 0.00000 2.61633 R45 2.04938 0.00000 -0.00000 0.00000 -0.00000 2.04938 R46 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 A1 1.55441 -0.00000 0.00000 -0.00000 -0.00000 1.55441 A2 1.90758 -0.00000 0.00000 -0.00000 -0.00000 1.90758 A3 1.78744 -0.00000 0.00000 -0.00000 -0.00000 1.78744 A4 1.78574 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1.95725 A23 1.95677 0.00000 0.00000 -0.00000 -0.00000 1.95677 A24 1.93414 0.00000 0.00000 -0.00000 -0.00000 1.93414 A25 1.93467 -0.00000 0.00000 -0.00000 -0.00000 1.93467 A26 1.84631 0.00000 -0.00000 0.00000 0.00000 1.84631 A27 2.09312 0.00000 -0.00000 -0.00000 -0.00000 2.09312 A28 2.12934 0.00000 -0.00000 0.00000 0.00000 2.12934 A29 2.05944 -0.00000 0.00000 -0.00000 0.00000 2.05944 A30 2.07166 0.00000 -0.00000 0.00000 0.00000 2.07166 A31 2.13933 0.00000 0.00000 -0.00000 -0.00000 2.13933 A32 2.07075 -0.00000 0.00000 0.00000 0.00000 2.07075 A33 2.06340 0.00000 -0.00000 0.00000 0.00000 2.06340 A34 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A35 2.12882 0.00000 -0.00000 0.00000 0.00000 2.12882 A36 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A37 2.05835 -0.00000 -0.00000 -0.00000 -0.00000 2.05835 A38 2.14097 -0.00000 -0.00000 -0.00000 -0.00000 2.14097 A39 2.06458 -0.00000 -0.00000 -0.00000 -0.00000 2.06458 A40 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 A41 2.08441 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0.00000 0.00000 2.10986 A60 2.06898 0.00000 -0.00000 0.00000 -0.00000 2.06898 A61 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A62 2.09919 -0.00000 -0.00000 -0.00000 -0.00000 2.09919 A63 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A64 2.09805 -0.00000 -0.00000 -0.00000 -0.00000 2.09805 A65 2.09194 0.00000 -0.00000 -0.00000 -0.00000 2.09194 A66 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A67 2.08796 0.00000 -0.00000 0.00000 0.00000 2.08796 A68 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A69 2.10075 -0.00000 -0.00000 0.00000 0.00000 2.10075 A70 2.10552 -0.00000 0.00000 -0.00000 0.00000 2.10552 A71 2.07964 0.00000 -0.00000 0.00000 -0.00000 2.07964 A72 2.09802 0.00000 -0.00000 0.00000 -0.00000 2.09802 A73 3.14187 0.00000 -0.00000 0.00000 0.00000 3.14187 A74 3.14129 0.00000 -0.00000 0.00000 0.00000 3.14129 D1 -0.00623 0.00000 0.00000 -0.00000 -0.00000 -0.00623 D2 3.08061 0.00000 0.00000 -0.00000 -0.00000 3.08061 D3 0.00177 -0.00000 0.00000 0.00000 0.00000 0.00177 D4 3.13761 -0.00000 0.00000 0.00000 0.00000 3.13761 D5 -2.86451 -0.00000 0.00000 -0.00000 -0.00000 -2.86452 D6 -0.76019 -0.00000 0.00000 -0.00000 -0.00000 -0.76020 D7 1.31397 -0.00000 0.00000 -0.00000 -0.00000 1.31397 D8 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D10 -0.00501 0.00000 -0.00000 0.00000 0.00000 -0.00501 D11 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D12 -0.00466 0.00000 -0.00000 0.00000 0.00000 -0.00466 D13 -3.10802 0.00000 -0.00000 -0.00000 -0.00000 -3.10802 D14 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D15 -3.13255 -0.00000 0.00000 0.00000 0.00000 -3.13255 D16 0.00642 -0.00000 0.00000 -0.00000 -0.00000 0.00642 D17 -3.13661 0.00000 0.00000 0.00000 0.00000 -3.13661 D18 3.10581 -0.00000 0.00000 0.00000 0.00000 3.10581 D19 -0.03722 0.00000 -0.00000 0.00000 0.00000 -0.03722 D20 1.78161 0.00000 -0.00000 0.00001 0.00001 1.78161 D21 -0.33357 0.00000 -0.00000 0.00001 0.00001 -0.33356 D22 -2.41296 0.00000 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-0.00000 -3.12775 D41 2.00526 -0.00000 0.00000 -0.00000 -0.00000 2.00526 D42 -1.08077 -0.00000 0.00000 -0.00000 -0.00000 -1.08077 D43 -2.17987 -0.00000 0.00000 -0.00000 -0.00000 -2.17987 D44 1.01728 -0.00000 0.00000 -0.00000 -0.00000 1.01728 D45 0.10114 0.00000 -0.00000 0.00000 0.00000 0.10115 D46 -3.03374 0.00000 -0.00000 0.00000 0.00000 -3.03374 D47 -1.94588 0.00000 -0.00000 0.00001 0.00001 -1.94588 D48 1.20242 0.00000 -0.00000 0.00000 0.00000 1.20242 D49 2.23960 0.00000 -0.00000 0.00001 0.00001 2.23961 D50 -0.89529 -0.00000 -0.00000 0.00000 0.00000 -0.89529 D51 -3.10993 0.00000 0.00000 0.00000 0.00000 -3.10993 D52 -0.02686 0.00000 -0.00000 0.00000 0.00000 -0.02686 D53 -0.02170 0.00000 0.00000 -0.00000 -0.00000 -0.02170 D54 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D55 0.05234 -0.00000 -0.00000 -0.00000 -0.00000 0.05234 D56 -3.12620 0.00000 -0.00000 -0.00000 -0.00000 -3.12620 D57 -3.03471 -0.00000 -0.00000 -0.00000 -0.00000 -3.03472 D58 0.06993 0.00000 -0.00000 -0.00000 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3.13494 D77 -3.13225 0.00000 -0.00000 0.00000 -0.00000 -3.13225 D78 -0.00036 0.00000 -0.00000 0.00000 -0.00000 -0.00036 D79 -3.09287 -0.00000 -0.00001 -0.00000 -0.00001 -3.09287 D80 0.04954 -0.00000 -0.00000 -0.00000 -0.00001 0.04954 D81 0.05898 -0.00000 -0.00001 -0.00000 -0.00001 0.05897 D82 -3.08180 -0.00000 -0.00001 -0.00000 -0.00001 -3.08180 D83 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.00725 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 -0.00000 -0.00000 -0.00000 -0.00000 0.00218 D86 -3.13516 -0.00000 -0.00000 0.00000 -0.00000 -3.13516 D87 3.13884 0.00000 -0.00000 0.00000 0.00000 3.13884 D88 -0.00151 0.00000 -0.00000 0.00000 0.00000 -0.00151 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D91 -0.00071 -0.00000 0.00000 -0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D93 3.13673 0.00000 0.00000 -0.00000 0.00000 3.13673 D94 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14084 0.00000 -0.00000 0.00000 0.00000 3.14084 D97 3.13932 -0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14062 0.00000 0.00000 -0.00000 0.00000 -3.14062 D102 0.00030 -0.00000 0.00000 -0.00000 0.00000 0.00030 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 -0.00000 0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.818094D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200566 5.357615 7.722625 2 9 0 -0.349288 7.418350 1.467896 3 9 0 2.951193 10.149377 4.814357 4 8 0 2.728588 5.925815 5.047723 5 1 0 1.784037 5.732441 4.979502 6 7 0 5.158701 6.087786 1.633254 7 7 0 4.906158 8.149789 2.526312 8 7 0 4.745487 7.199089 3.471954 9 7 0 1.882073 7.728177 8.746225 10 7 0 -0.104276 9.145842 15.943128 11 6 0 5.152392 7.433123 1.445575 12 6 0 4.894394 5.979838 2.922171 13 6 0 4.413084 7.549079 4.829075 14 6 0 2.912969 7.317262 5.134859 15 6 0 2.013693 8.094609 4.122452 16 6 0 1.193532 7.391191 3.235095 17 6 0 0.434186 8.105904 2.321376 18 6 0 0.418121 9.501369 2.304895 19 6 0 1.256958 10.200108 3.158829 20 6 0 2.044462 9.486398 4.023045 21 6 0 2.561189 7.842536 6.470703 22 6 0 2.205316 7.122092 7.593210 23 6 0 1.769992 5.505041 9.340339 24 6 0 1.643156 6.851893 9.725519 25 6 0 1.271008 7.321208 11.068524 26 6 0 1.071061 6.427686 12.128749 27 6 0 0.717285 6.892783 13.385132 28 6 0 0.559197 8.268426 13.596462 29 6 0 0.758845 9.171301 12.543120 30 6 0 1.111874 8.695866 11.291649 31 6 0 0.193355 8.752273 14.891040 32 1 0 5.340853 7.899647 0.487914 33 1 0 4.803321 5.067391 3.493335 34 1 0 1.167855 6.308442 3.197808 35 1 0 -0.296812 9.996253 1.646916 36 1 0 2.574923 8.920615 6.595638 37 1 0 1.620326 4.621948 9.947137 38 1 0 1.192934 5.359504 11.987022 39 1 0 0.564208 6.196942 14.202505 40 1 0 0.636068 10.235722 12.710580 41 1 0 1.267696 9.385805 10.470053 42 1 0 4.666991 8.597262 4.971197 43 1 0 4.997329 6.932198 5.516098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061870 0.000000 3 F 5.655302 5.436035 0.000000 4 O 2.785096 4.951377 4.235857 0.000000 5 H 2.799770 4.441254 4.571525 0.966552 0.000000 6 N 6.809123 5.668834 5.611508 4.194077 4.765711 7 N 6.489848 5.410633 3.613225 4.005669 4.648586 8 N 5.285438 5.479147 3.704826 2.858698 3.632347 9 N 2.601684 7.618991 4.739706 4.200478 4.263892 10 N 9.340215 14.580006 11.584149 11.709122 11.636929 11 C 7.240329 5.501744 4.855101 4.595897 5.169794 12 C 5.539696 5.628537 4.974078 3.035063 3.737397 13 C 4.250927 5.830505 2.983100 2.349536 3.199170 14 C 3.323291 4.909089 2.850449 1.406312 1.951993 15 C 4.526290 3.617688 2.362141 2.463913 2.523313 16 C 5.028666 2.346065 3.631945 2.790940 2.478529 17 C 6.312423 1.347215 4.089750 4.177324 3.810650 18 C 7.049795 2.372436 3.624054 5.064183 4.819135 19 C 6.720742 3.630076 2.369342 4.899306 4.853113 20 C 5.546000 4.066404 1.374000 3.767724 3.882631 21 C 2.805742 5.803351 2.866548 2.393055 2.698174 22 C 1.769223 6.643285 4.176459 2.860839 2.989996 23 C 1.680514 8.374214 6.591632 4.418429 4.366785 24 C 2.560304 8.513462 6.058372 4.890558 4.878288 25 C 3.989337 9.736880 7.066552 6.349937 6.313760 26 C 4.672768 10.800582 8.419394 7.289733 7.218271 27 C 6.051516 11.976406 9.436839 8.630918 8.552132 28 C 6.757875 12.192214 9.294353 9.125516 9.065509 29 C 6.313472 11.267713 8.093009 8.402026 8.371684 30 C 5.006706 10.013648 6.888475 7.019513 7.005490 31 C 8.181612 13.500170 10.540261 10.550221 10.482759 32 H 8.286396 5.793937 5.430458 5.613537 6.125527 33 H 4.974481 6.014880 5.567949 2.730848 3.430315 34 H 4.737566 2.554645 4.532803 2.450403 1.971266 35 H 8.041648 2.584644 4.539347 6.106308 5.797944 36 H 3.755690 6.091104 2.196451 3.374682 3.660853 37 H 2.413781 9.143127 7.659576 5.189660 5.092877 38 H 4.381827 10.829095 8.802356 7.129714 7.042288 39 H 6.735799 12.825622 10.462158 9.411062 9.314909 40 H 7.150054 11.632130 8.229071 9.037330 9.020363 41 H 4.964365 9.355444 5.950134 6.596014 6.615120 42 H 4.914155 6.231051 2.318970 3.301498 4.064319 43 H 3.894863 6.723882 3.876771 2.525741 3.471685 6 7 8 9 10 6 N 0.000000 7 N 2.261235 0.000000 8 N 2.187820 1.350513 0.000000 9 N 8.001346 6.928937 6.024700 0.000000 10 N 15.550663 14.356445 13.521842 7.599392 0.000000 11 C 1.358379 1.319937 2.080038 8.005094 15.515960 12 C 1.320158 2.205794 1.345737 6.786043 14.302294 13 C 3.592297 2.430369 1.440404 4.667136 12.102824 14 C 4.337760 3.386802 2.477366 3.778037 11.369527 15 C 4.484921 3.304098 2.947508 4.640137 12.054844 16 C 4.470718 3.855053 3.565023 5.564189 12.894076 17 C 5.183373 4.476881 4.553401 6.596797 13.671998 18 C 5.880200 4.692364 5.038713 6.839451 13.652863 19 C 5.870449 4.233267 4.612375 6.141678 12.899718 20 C 5.192316 3.495145 3.582042 5.042434 12.116989 21 C 5.764297 4.599076 3.765325 2.377452 9.926235 22 C 6.731519 5.833024 4.841813 1.342113 8.896679 23 C 8.439319 7.953691 6.794212 2.303881 7.769500 24 C 8.855940 8.010013 6.989426 1.335654 6.853786 25 C 10.279095 9.320421 8.354328 2.435589 5.383536 26 C 11.268529 10.482386 9.435919 3.713554 4.829004 27 C 12.588917 11.706438 10.704734 4.855313 3.506364 28 C 13.001115 11.893628 11.007914 5.056350 2.591697 29 C 12.161084 10.889451 10.102920 4.214340 3.507945 30 C 10.791825 9.566918 8.751635 2.829984 4.828846 31 C 14.405660 13.246132 12.390715 6.454401 1.162054 32 H 2.151237 2.099189 3.122457 8.955013 16.433687 33 H 2.151140 3.232164 2.132589 6.573152 13.989840 34 H 4.292245 4.220945 3.697007 5.771541 13.119159 35 H 6.711105 5.590498 6.048114 7.764786 14.322777 36 H 6.271051 4.752710 4.175213 2.554794 9.726479 37 H 9.153657 8.849351 7.637819 3.340563 7.706606 38 H 11.111175 10.539391 9.408033 4.072872 5.627600 39 H 13.383100 12.609506 11.559936 5.818285 3.488932 40 H 12.663599 11.238511 10.557494 4.853496 3.490746 41 H 10.203228 8.824351 8.114810 2.469164 5.647516 42 H 4.204891 2.496978 2.051531 4.770945 11.977028 43 H 3.976877 3.229499 2.076819 4.557645 11.817341 11 12 13 14 15 11 C 0.000000 12 C 2.087806 0.000000 13 C 3.465270 2.516041 0.000000 14 C 4.317321 3.257413 1.548414 0.000000 15 C 4.177878 3.769797 2.560077 1.561389 0.000000 16 C 4.344733 3.973188 3.596000 2.563403 1.398164 17 C 4.845733 4.977406 4.736057 3.831711 2.395588 18 C 5.237308 5.728808 5.112988 4.359277 2.797917 19 C 5.076007 5.576525 4.447337 3.867541 2.436051 20 C 4.529737 4.650807 3.164374 2.587584 1.395675 21 C 5.668673 4.637410 2.492102 1.477883 2.424371 22 C 6.824618 5.509491 3.563285 2.565610 3.609525 23 C 8.802581 7.154035 5.613870 4.719810 5.830232 24 C 9.011661 7.590558 5.668662 4.785723 5.751174 25 C 10.376840 9.016167 6.989656 6.156657 7.028346 26 C 11.480347 9.978954 8.106286 7.286869 8.232131 27 C 12.748143 11.302887 9.343220 8.547994 9.429862 28 C 13.016883 11.746152 9.604009 8.834234 9.586587 29 C 12.061510 10.947642 8.688587 7.934736 8.581466 30 C 10.717531 9.577705 7.346970 6.561292 7.250667 31 C 14.391412 13.154467 10.977109 10.229302 10.941145 32 H 1.081793 3.132187 4.453014 5.275215 4.931315 33 H 3.148310 1.080316 2.845217 3.365999 4.164356 34 H 4.495749 3.751140 3.838192 2.795587 2.181925 35 H 6.025280 6.686291 6.188531 5.444763 3.883679 36 H 5.948036 5.246187 2.894942 2.195197 2.667193 37 H 9.625734 7.868516 6.523968 5.665127 6.792722 38 H 11.449861 9.811073 8.148608 7.330994 8.366953 39 H 13.613186 12.084850 10.222686 9.433663 10.359036 40 H 12.456006 11.491687 9.143414 8.431681 8.957576 41 H 10.017237 9.040137 6.714734 5.953997 6.520409 42 H 3.744442 3.331836 1.087821 2.177563 2.830727 43 H 4.104160 2.765148 1.092651 2.153642 3.492210 16 17 18 19 20 16 C 0.000000 17 C 1.386471 0.000000 18 C 2.432978 1.395655 0.000000 19 C 2.810668 2.400827 1.386033 0.000000 20 C 2.394752 2.719270 2.365850 1.369822 0.000000 21 C 3.541660 4.670162 4.969751 4.269388 2.993379 22 C 4.482108 5.647745 6.068056 5.480630 4.285079 23 C 6.415909 7.603599 8.203394 7.779328 6.648321 24 C 6.528293 7.606279 7.974089 7.381132 6.294432 25 C 7.834125 8.822052 9.070926 8.417336 7.411144 26 C 8.946532 9.970285 10.314163 9.732687 8.718123 27 C 10.173420 11.133665 11.387092 10.761362 9.804943 28 C 10.417767 11.276950 11.359557 10.637784 9.764210 29 C 9.486679 10.282243 10.249209 9.453649 8.622284 30 C 8.161918 9.015160 9.049413 8.272034 7.370703 31 C 11.777689 12.588576 12.610420 11.868962 11.048930 32 H 5.000580 5.242090 5.486367 5.394822 5.087349 33 H 4.300850 5.449348 6.348427 6.247669 5.236365 34 H 1.083695 2.130088 3.399144 3.892881 3.398362 35 H 3.395554 2.136042 1.090402 2.177531 3.374538 36 H 3.942161 4.849312 4.837308 3.896896 2.686957 37 H 7.273402 8.467414 9.146470 8.793693 7.677086 38 H 8.984653 10.076861 10.559307 10.068393 9.010066 39 H 11.050175 12.034212 12.348834 11.767244 10.799680 40 H 9.908933 10.607188 10.433842 9.571976 8.832799 41 H 7.505238 8.290585 8.210050 7.356439 6.494413 42 H 4.066149 5.017930 5.097006 4.181162 2.926980 43 H 4.458982 5.692636 6.154804 5.497848 4.180021 21 22 23 24 25 21 C 0.000000 22 C 1.380474 0.000000 23 C 3.784798 2.420088 0.000000 24 C 3.523917 2.221660 1.406578 0.000000 25 C 4.803781 3.604217 2.556182 1.470514 0.000000 26 C 6.019615 4.726505 3.019107 2.506543 1.400870 27 C 7.218819 5.984411 4.403903 3.775139 2.420089 28 C 7.413893 6.329520 5.216983 4.262128 2.791840 29 C 6.472118 5.549157 4.972091 3.755068 2.420659 30 C 5.105899 4.165433 3.797643 2.476946 1.401711 31 C 8.794108 7.743630 6.621222 5.691746 4.221483 32 H 6.597238 7.805217 9.841271 10.005203 11.351103 33 H 4.646859 5.270712 6.601521 7.211880 8.656813 34 H 3.873843 4.588890 6.224043 6.567515 7.936277 35 H 6.006296 7.062568 9.145023 8.883372 9.918701 36 H 1.085381 2.089603 4.455047 3.865741 4.925952 37 H 4.831460 3.483376 1.081876 2.241047 2.943728 38 H 6.202205 4.841200 2.712767 2.746693 2.167491 39 H 8.153324 6.872548 5.057005 4.651505 3.403730 40 H 6.954819 6.192310 5.918078 4.623323 3.404980 41 H 4.477679 3.778856 4.072946 2.667585 2.149591 42 H 2.693052 3.887277 6.086365 5.898599 7.094957 43 H 2.770336 3.485081 5.203586 5.382950 6.698226 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.409255 1.400731 0.000000 29 C 2.792240 2.429477 1.401632 0.000000 30 C 2.418066 2.790964 2.408386 1.384503 0.000000 31 C 3.715417 2.449483 1.429643 2.451141 3.715168 32 H 12.486265 13.737881 13.958305 12.959162 11.629226 33 H 9.505290 10.857043 11.416322 10.728396 9.359824 34 H 8.932261 10.214011 10.599246 9.782541 8.438790 35 H 11.156817 12.183827 12.104123 10.978261 9.833427 36 H 6.252328 7.325308 7.314372 6.223626 4.923773 37 H 2.884756 4.218054 5.266913 5.308286 4.320075 38 H 1.084414 2.128825 3.384339 3.876529 3.409022 39 H 2.147233 1.084309 2.158323 3.411489 3.875261 40 H 3.876710 3.411284 2.158923 1.084485 2.147304 41 H 3.397117 3.875022 3.394841 2.145355 1.084120 42 H 8.298694 9.449853 9.559148 8.540325 7.252358 43 H 7.706962 8.957791 9.315300 8.506314 7.180827 31 32 33 34 35 31 C 0.000000 32 H 15.319065 0.000000 33 H 12.835023 4.164513 0.000000 34 H 11.985559 5.223923 3.852811 0.000000 35 H 13.311445 6.125546 7.329004 4.260337 0.000000 36 H 8.632143 6.782111 5.425622 4.510935 5.821831 37 H 6.598334 10.680006 7.209816 6.971544 10.072351 38 H 4.576392 12.485473 9.233794 8.840328 11.429636 39 H 2.672327 14.622091 11.572912 11.021805 13.146062 40 H 2.674139 13.303602 11.359369 10.305298 11.105507 41 H 4.593550 10.883123 8.934424 7.897194 8.981541 42 H 10.883048 4.587001 3.829184 4.541757 6.135745 43 H 10.690200 5.131919 2.758027 4.519780 7.237882 36 37 38 39 40 36 H 0.000000 37 H 5.533745 0.000000 38 H 6.607452 2.210833 0.000000 39 H 8.326211 4.658772 2.450503 0.000000 40 H 6.548373 6.334023 4.960961 4.306128 0.000000 41 H 4.115378 4.805427 4.303241 4.959329 2.478160 42 H 2.668354 7.060119 8.471951 10.383228 8.878680 43 H 3.314703 6.031212 7.669397 9.779920 9.038498 41 42 43 41 H 0.000000 42 H 6.512636 0.000000 43 H 6.668735 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167683 0.0585068 0.0553834 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6498355427 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= 0.000004 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1973. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1779 1273. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1973. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1711 224. Error on total polarization charges = 0.01019 SCF Done: E(RPBE1PBE) = -1753.10334361 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000114 0.000000022 0.000000078 2 9 -0.000001504 -0.000000233 0.000000727 3 9 -0.000000462 -0.000000264 -0.000000491 4 8 -0.000000493 -0.000000244 -0.000000089 5 1 -0.000000769 -0.000000119 0.000000282 6 7 -0.000001561 -0.000000606 -0.000000768 7 7 -0.000001095 -0.000000464 -0.000000803 8 7 -0.000001037 -0.000000484 -0.000000772 9 7 0.000000547 0.000000200 -0.000000025 10 7 0.000002630 0.000000820 0.000000472 11 6 -0.000001583 -0.000000580 -0.000000742 12 6 -0.000001175 -0.000000454 -0.000000616 13 6 -0.000000679 -0.000000331 -0.000000528 14 6 -0.000000478 -0.000000070 -0.000000242 15 6 -0.000000657 -0.000000280 0.000000111 16 6 -0.000001065 -0.000000241 0.000000244 17 6 -0.000001257 -0.000000160 0.000000437 18 6 -0.000001079 -0.000000236 0.000000378 19 6 -0.000000927 -0.000000515 0.000000036 20 6 -0.000000722 0.000000022 -0.000000112 21 6 -0.000000084 -0.000000046 -0.000000276 22 6 0.000000137 0.000000099 0.000000181 23 6 0.000000556 0.000000179 0.000000276 24 6 0.000000692 0.000000205 0.000000381 25 6 0.000001170 0.000000417 0.000000202 26 6 0.000001383 0.000000488 0.000000425 27 6 0.000001770 0.000000691 0.000000439 28 6 0.000001916 0.000000606 0.000000368 29 6 0.000001648 0.000000441 0.000000341 30 6 0.000001282 0.000000396 0.000000207 31 6 0.000002282 0.000000748 0.000000478 32 1 -0.000001775 -0.000000703 -0.000000929 33 1 -0.000001120 -0.000000434 -0.000000544 34 1 -0.000001133 -0.000000255 0.000000361 35 1 -0.000001353 -0.000000256 0.000000519 36 1 -0.000000023 -0.000000021 -0.000000185 37 1 0.000000655 0.000000239 0.000000414 38 1 0.000001293 0.000000416 0.000000428 39 1 0.000001958 0.000000648 0.000000561 40 1 0.000001769 0.000000544 0.000000217 41 1 0.000001098 0.000000341 0.000000093 42 1 -0.000000505 -0.000000265 -0.000000806 43 1 -0.000000363 -0.000000264 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002630 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 0.000000177 RMS 0.000000034 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 DE= 3.00D-11 DEPred=-1.82D-12 R=-1.65D+01 Trust test=-1.65D+01 RLast= 2.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00063 0.00273 0.00517 0.00558 0.00720 Eigenvalues --- 0.01165 0.01503 0.01539 0.01709 0.01797 Eigenvalues --- 0.01846 0.01903 0.01912 0.02066 0.02075 Eigenvalues --- 0.02080 0.02121 0.02138 0.02144 0.02178 Eigenvalues --- 0.02179 0.02184 0.02210 0.02216 0.02243 Eigenvalues --- 0.02306 0.02382 0.02416 0.02464 0.02504 Eigenvalues --- 0.02542 0.03670 0.04797 0.05007 0.05503 Eigenvalues --- 0.05735 0.06364 0.06714 0.07236 0.07432 Eigenvalues --- 0.07646 0.08498 0.09432 0.11330 0.12740 Eigenvalues --- 0.14834 0.15737 0.15865 0.15918 0.15970 Eigenvalues --- 0.16000 0.16006 0.16019 0.16026 0.16090 Eigenvalues --- 0.16175 0.16452 0.18840 0.21822 0.22042 Eigenvalues --- 0.22590 0.23010 0.23120 0.23686 0.23810 Eigenvalues --- 0.23866 0.24007 0.24223 0.24842 0.24932 Eigenvalues --- 0.25146 0.25195 0.25548 0.25855 0.26248 Eigenvalues --- 0.27648 0.28340 0.32085 0.32947 0.34369 Eigenvalues --- 0.34406 0.34823 0.34984 0.35253 0.35326 Eigenvalues --- 0.35366 0.35391 0.35448 0.35538 0.35788 Eigenvalues --- 0.35868 0.35907 0.36529 0.37232 0.40033 Eigenvalues --- 0.40525 0.40938 0.41268 0.41878 0.42492 Eigenvalues --- 0.43162 0.44457 0.45227 0.45741 0.46072 Eigenvalues --- 0.46635 0.46820 0.46932 0.47435 0.48782 Eigenvalues --- 0.49176 0.50544 0.51700 0.52376 0.52425 Eigenvalues --- 0.53535 0.54424 0.54970 0.56109 0.57916 Eigenvalues --- 0.59917 0.65501 1.27123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.00960924D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.25425297D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34335 0.00000 0.00000 0.00000 0.00000 3.34335 R2 3.17571 0.00000 0.00000 0.00000 0.00000 3.17571 R3 2.54587 -0.00000 0.00000 -0.00000 -0.00000 2.54587 R4 2.59648 -0.00000 0.00000 -0.00000 -0.00000 2.59648 R5 1.82652 0.00000 0.00000 0.00000 0.00000 1.82652 R6 2.65754 0.00000 0.00000 0.00000 0.00000 2.65754 R7 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R8 2.49474 0.00000 0.00000 0.00000 0.00000 2.49474 R9 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R10 2.49432 -0.00000 0.00000 -0.00000 -0.00000 2.49432 R11 2.54307 -0.00000 0.00000 0.00000 0.00000 2.54307 R12 2.72197 0.00000 0.00000 0.00000 0.00000 2.72197 R13 2.53623 -0.00000 0.00000 0.00000 0.00000 2.53623 R14 2.52402 0.00000 0.00000 0.00000 0.00000 2.52402 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04429 0.00000 0.00000 0.00000 0.00000 2.04429 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92608 -0.00000 0.00000 -0.00000 -0.00000 2.92608 R19 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R20 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R21 2.95060 -0.00000 0.00000 0.00000 0.00000 2.95060 R22 2.79279 0.00000 0.00000 -0.00000 -0.00000 2.79279 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63744 0.00000 0.00000 0.00000 0.00000 2.63744 R25 2.62005 0.00000 0.00000 0.00000 0.00000 2.62005 R26 2.04789 0.00000 0.00000 0.00000 0.00000 2.04789 R27 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R28 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R29 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 R30 2.58859 -0.00000 0.00000 -0.00000 -0.00000 2.58859 R31 2.60872 0.00000 0.00000 0.00000 0.00000 2.60872 R32 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R33 2.65805 0.00000 0.00000 -0.00000 -0.00000 2.65805 R34 2.04445 0.00000 0.00000 0.00000 0.00000 2.04445 R35 2.77887 -0.00000 0.00000 -0.00000 -0.00000 2.77887 R36 2.64726 -0.00000 0.00000 0.00000 0.00000 2.64726 R37 2.64885 -0.00000 0.00000 -0.00000 -0.00000 2.64885 R38 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R39 2.04924 0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64700 -0.00000 0.00000 -0.00000 -0.00000 2.64700 R41 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R42 2.64870 -0.00000 0.00000 -0.00000 -0.00000 2.64870 R43 2.70163 -0.00000 0.00000 -0.00000 -0.00000 2.70163 R44 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R45 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55441 0.00000 0.00000 -0.00000 -0.00000 1.55441 A2 1.90758 -0.00000 0.00000 -0.00000 -0.00000 1.90758 A3 1.78744 -0.00000 0.00000 -0.00000 -0.00000 1.78744 A4 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A5 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A6 2.11312 -0.00000 0.00000 -0.00000 -0.00000 2.11312 A7 2.25311 0.00000 0.00000 0.00000 0.00000 2.25312 A8 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A9 2.01029 0.00000 0.00000 0.00000 0.00000 2.01029 A10 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A11 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A12 1.92510 -0.00000 0.00000 -0.00000 -0.00000 1.92510 A13 2.21696 -0.00000 0.00000 -0.00000 -0.00000 2.21696 A14 2.14112 0.00000 0.00000 0.00000 0.00000 2.14112 A15 1.95332 -0.00000 0.00000 -0.00000 -0.00000 1.95332 A16 1.87901 -0.00000 0.00000 -0.00000 -0.00000 1.87901 A17 1.90905 -0.00000 0.00000 0.00000 0.00000 1.90905 A18 1.92259 0.00000 0.00000 -0.00000 -0.00000 1.92259 A19 1.88529 0.00000 0.00000 0.00000 0.00000 1.88529 A20 1.91458 -0.00000 0.00000 -0.00000 -0.00000 1.91458 A21 1.83684 -0.00000 0.00000 0.00000 0.00000 1.83684 A22 1.95725 0.00000 0.00000 -0.00000 -0.00000 1.95725 A23 1.95677 0.00000 0.00000 0.00000 0.00000 1.95677 A24 1.93414 0.00000 0.00000 -0.00000 -0.00000 1.93414 A25 1.93467 0.00000 0.00000 -0.00000 -0.00000 1.93467 A26 1.84631 -0.00000 0.00000 0.00000 0.00000 1.84631 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12934 -0.00000 0.00000 0.00000 0.00000 2.12934 A29 2.05944 -0.00000 0.00000 0.00000 0.00000 2.05944 A30 2.07166 -0.00000 0.00000 0.00000 0.00000 2.07166 A31 2.13933 0.00000 0.00000 -0.00000 -0.00000 2.13933 A32 2.07075 -0.00000 0.00000 0.00000 0.00000 2.07075 A33 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 A34 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A35 2.12882 0.00000 0.00000 -0.00000 -0.00000 2.12882 A36 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A37 2.05835 0.00000 0.00000 0.00000 0.00000 2.05835 A38 2.14097 0.00000 0.00000 0.00000 0.00000 2.14097 A39 2.06458 0.00000 0.00000 0.00000 0.00000 2.06458 A40 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 A41 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A42 2.15536 -0.00000 0.00000 -0.00000 -0.00000 2.15536 A43 2.22794 0.00000 0.00000 -0.00000 -0.00000 2.22794 A44 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A45 2.01311 -0.00000 0.00000 -0.00000 -0.00000 2.01311 A46 1.96805 0.00000 0.00000 0.00000 0.00000 1.96805 A47 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 A48 2.12348 0.00000 0.00000 0.00000 0.00000 2.12348 A49 1.95057 -0.00000 0.00000 -0.00000 -0.00000 1.95057 A50 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A51 2.23386 -0.00000 0.00000 -0.00000 -0.00000 2.23386 A52 1.99468 -0.00000 0.00000 0.00000 0.00000 1.99468 A53 2.10076 -0.00000 0.00000 0.00000 0.00000 2.10076 A54 2.18770 0.00000 0.00000 -0.00000 -0.00000 2.18770 A55 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A56 2.07956 0.00000 0.00000 0.00000 0.00000 2.07956 A57 2.08156 -0.00000 0.00000 0.00000 0.00000 2.08156 A58 2.10434 -0.00000 0.00000 -0.00000 -0.00000 2.10434 A59 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A60 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A61 2.08893 0.00000 0.00000 -0.00000 -0.00000 2.08893 A62 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A63 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A64 2.09805 -0.00000 0.00000 0.00000 0.00000 2.09805 A65 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A66 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A67 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A68 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10552 -0.00000 0.00000 -0.00000 -0.00000 2.10552 A71 2.07964 0.00000 0.00000 0.00000 0.00000 2.07964 A72 2.09802 0.00000 0.00000 0.00000 0.00000 2.09802 A73 3.14187 -0.00000 0.00000 0.00000 0.00000 3.14187 A74 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D2 3.08061 -0.00000 0.00000 -0.00000 -0.00000 3.08061 D3 0.00177 0.00000 0.00000 -0.00000 -0.00000 0.00177 D4 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D5 -2.86452 -0.00000 0.00000 -0.00000 -0.00000 -2.86452 D6 -0.76020 -0.00000 0.00000 -0.00000 -0.00000 -0.76020 D7 1.31397 -0.00000 0.00000 -0.00000 -0.00000 1.31396 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D10 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D11 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10802 0.00000 0.00000 -0.00000 -0.00000 -3.10802 D14 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D15 -3.13255 -0.00000 0.00000 -0.00000 -0.00000 -3.13255 D16 0.00642 -0.00000 0.00000 -0.00000 -0.00000 0.00642 D17 -3.13661 0.00000 0.00000 0.00000 0.00000 -3.13661 D18 3.10581 -0.00000 0.00000 0.00000 0.00000 3.10581 D19 -0.03722 0.00000 0.00000 0.00000 0.00000 -0.03722 D20 1.78161 0.00000 0.00000 0.00000 0.00000 1.78161 D21 -0.33356 0.00000 0.00000 0.00000 0.00000 -0.33356 D22 -2.41296 0.00000 0.00000 0.00000 0.00000 -2.41295 D23 -1.31362 0.00000 0.00000 0.00000 0.00000 -1.31362 D24 2.85439 0.00000 0.00000 0.00000 0.00000 2.85439 D25 0.77500 0.00000 0.00000 0.00000 0.00000 0.77500 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08011 -0.00000 0.00000 0.00000 0.00000 -3.08011 D28 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D29 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D30 1.14873 -0.00000 0.00000 -0.00000 -0.00000 1.14873 D31 -0.97073 -0.00000 0.00000 -0.00000 -0.00000 -0.97073 D32 -3.01528 0.00000 0.00000 -0.00000 -0.00000 -3.01528 D33 -3.04467 -0.00000 0.00000 -0.00000 -0.00000 -3.04467 D34 1.11906 -0.00000 0.00000 -0.00000 -0.00000 1.11906 D35 -0.92549 -0.00000 0.00000 -0.00000 -0.00000 -0.92549 D36 -0.95378 -0.00000 0.00000 -0.00000 -0.00000 -0.95378 D37 -3.07324 -0.00000 0.00000 -0.00000 -0.00000 -3.07324 D38 1.16540 0.00000 0.00000 -0.00000 -0.00000 1.16540 D39 -0.04172 0.00000 0.00000 -0.00000 -0.00000 -0.04172 D40 -3.12775 0.00000 0.00000 -0.00000 -0.00000 -3.12775 D41 2.00526 -0.00000 0.00000 -0.00000 -0.00000 2.00526 D42 -1.08077 -0.00000 0.00000 -0.00000 -0.00000 -1.08077 D43 -2.17987 0.00000 0.00000 -0.00000 -0.00000 -2.17987 D44 1.01728 0.00000 0.00000 -0.00000 -0.00000 1.01728 D45 0.10115 0.00000 0.00000 0.00000 0.00000 0.10115 D46 -3.03374 0.00000 0.00000 0.00000 0.00000 -3.03374 D47 -1.94588 0.00000 0.00000 0.00000 0.00000 -1.94587 D48 1.20242 0.00000 0.00000 0.00000 0.00000 1.20242 D49 2.23961 -0.00000 0.00000 0.00000 0.00000 2.23961 D50 -0.89529 0.00000 0.00000 0.00000 0.00000 -0.89528 D51 -3.10993 -0.00000 0.00000 -0.00000 -0.00000 -3.10993 D52 -0.02686 -0.00000 0.00000 -0.00000 -0.00000 -0.02686 D53 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D54 3.06137 0.00000 0.00000 -0.00000 -0.00000 3.06137 D55 0.05234 0.00000 0.00000 0.00000 0.00000 0.05234 D56 -3.12620 0.00000 0.00000 0.00000 0.00000 -3.12620 D57 -3.03472 0.00000 0.00000 0.00000 0.00000 -3.03471 D58 0.06993 0.00000 0.00000 0.00000 0.00000 0.06993 D59 3.13778 0.00000 0.00000 -0.00000 -0.00000 3.13778 D60 -0.05344 -0.00000 0.00000 -0.00000 -0.00000 -0.05344 D61 0.05238 -0.00000 0.00000 -0.00000 -0.00000 0.05238 D62 -3.13884 -0.00000 0.00000 -0.00000 -0.00000 -3.13884 D63 -3.10809 0.00000 0.00000 0.00000 0.00000 -3.10809 D64 0.08438 0.00000 0.00000 0.00000 0.00000 0.08438 D65 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D66 -3.00685 0.00000 0.00000 0.00000 0.00000 -3.00685 D67 -0.03627 -0.00000 0.00000 -0.00000 -0.00000 -0.03627 D68 3.05192 -0.00000 0.00000 -0.00000 -0.00000 3.05192 D69 3.06344 -0.00000 0.00000 -0.00000 -0.00000 3.06344 D70 -0.04037 -0.00000 0.00000 -0.00000 -0.00000 -0.04037 D71 0.08248 0.00000 0.00000 -0.00000 -0.00000 0.08248 D72 -3.11843 0.00000 0.00000 -0.00000 -0.00000 -3.11844 D73 -3.06572 0.00000 0.00000 -0.00000 -0.00000 -3.06572 D74 0.01655 0.00000 0.00000 -0.00000 -0.00000 0.01655 D75 0.00305 -0.00000 0.00000 0.00000 0.00000 0.00305 D76 3.13494 -0.00000 0.00000 -0.00000 -0.00000 3.13493 D77 -3.13225 0.00000 0.00000 0.00001 0.00001 -3.13224 D78 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D79 -3.09287 0.00000 0.00000 0.00005 0.00005 -3.09283 D80 0.04954 0.00000 0.00000 0.00005 0.00005 0.04959 D81 0.05897 0.00000 0.00000 0.00005 0.00005 0.05902 D82 -3.08180 0.00000 0.00000 0.00005 0.00005 -3.08176 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 -0.00000 0.00000 0.00000 0.00000 -3.13516 D87 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D88 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13673 0.00000 0.00000 -0.00000 -0.00000 3.13673 D94 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D102 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 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=-3.929400D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200551 5.357616 7.722622 2 9 0 -0.349282 7.418374 1.467887 3 9 0 2.951206 10.149377 4.814359 4 8 0 2.728575 5.925816 5.047720 5 1 0 1.784022 5.732448 4.979500 6 7 0 5.158696 6.087772 1.633258 7 7 0 4.906166 8.149776 2.526316 8 7 0 4.745486 7.199077 3.471957 9 7 0 1.882070 7.728178 8.746225 10 7 0 -0.104270 9.145838 15.943132 11 6 0 5.152397 7.433109 1.445579 12 6 0 4.894386 5.979826 2.922174 13 6 0 4.413081 7.549070 4.829078 14 6 0 2.912965 7.317261 5.134859 15 6 0 2.013696 8.094615 4.122450 16 6 0 1.193533 7.391203 3.235089 17 6 0 0.434193 8.105922 2.321370 18 6 0 0.418135 9.501387 2.304891 19 6 0 1.256975 10.200119 3.158828 20 6 0 2.044473 9.486405 4.023044 21 6 0 2.561186 7.842536 6.470702 22 6 0 2.205309 7.122093 7.593209 23 6 0 1.769980 5.505042 9.340337 24 6 0 1.643151 6.851894 9.725518 25 6 0 1.271007 7.321208 11.068524 26 6 0 1.071113 6.427689 12.128761 27 6 0 0.717339 6.892784 13.385145 28 6 0 0.559199 8.268424 13.596465 29 6 0 0.758794 9.171296 12.543110 30 6 0 1.111823 8.695863 11.291638 31 6 0 0.193360 8.752270 14.891043 32 1 0 5.340864 7.899632 0.487919 33 1 0 4.803304 5.067379 3.493337 34 1 0 1.167851 6.308454 3.197801 35 1 0 -0.296794 9.996276 1.646911 36 1 0 2.574925 8.920615 6.595639 37 1 0 1.620306 4.621949 9.947134 38 1 0 1.193030 5.359511 11.987044 39 1 0 0.564305 6.196946 14.202529 40 1 0 0.635977 10.235713 12.710562 41 1 0 1.267603 9.385799 10.470032 42 1 0 4.666994 8.597251 4.971200 43 1 0 4.997322 6.932185 5.516102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061875 0.000000 3 F 5.655302 5.436035 0.000000 4 O 2.785096 4.951377 4.235857 0.000000 5 H 2.799770 4.441256 4.571525 0.966552 0.000000 6 N 6.809119 5.668833 5.611510 4.194076 4.765712 7 N 6.489847 5.410634 3.613228 4.005669 4.648588 8 N 5.285435 5.479146 3.704828 2.858698 3.632347 9 N 2.601684 7.618996 4.739707 4.200478 4.263891 10 N 9.340214 14.580016 11.584153 11.709122 11.636928 11 C 7.240327 5.501744 4.855103 4.595897 5.169796 12 C 5.539692 5.628536 4.974080 3.035062 3.737398 13 C 4.250924 5.830505 2.983101 2.349536 3.199170 14 C 3.323291 4.909089 2.850449 1.406312 1.951993 15 C 4.526292 3.617688 2.362141 2.463913 2.523314 16 C 5.028669 2.346065 3.631945 2.790939 2.478531 17 C 6.312426 1.347215 4.089750 4.177324 3.810652 18 C 7.049798 2.372435 3.624054 5.064183 4.819136 19 C 6.720743 3.630076 2.369342 4.899305 4.853113 20 C 5.546001 4.066404 1.374000 3.767724 3.882632 21 C 2.805742 5.803352 2.866548 2.393055 2.698173 22 C 1.769223 6.643289 4.176459 2.860839 2.989995 23 C 1.680514 8.374221 6.591632 4.418429 4.366785 24 C 2.560304 8.513469 6.058373 4.890558 4.878288 25 C 3.989337 9.736889 7.066554 6.349938 6.313759 26 C 4.672767 10.800612 8.419393 7.289733 7.218278 27 C 6.051515 11.976434 9.436839 8.630919 8.552138 28 C 6.757874 12.192224 9.294356 9.125516 9.065508 29 C 6.313472 11.267703 8.093015 8.402026 8.371676 30 C 5.006705 10.013635 6.888481 7.019513 7.005481 31 C 8.181611 13.500180 10.540265 10.550221 10.482758 32 H 8.286395 5.793937 5.430460 5.613536 6.125529 33 H 4.974476 6.014878 5.567950 2.730846 3.430314 34 H 4.737570 2.554646 4.532803 2.450402 1.971269 35 H 8.041651 2.584644 4.539347 6.106308 5.797945 36 H 3.755690 6.091104 2.196452 3.374682 3.660852 37 H 2.413782 9.143134 7.659577 5.189661 5.092877 38 H 4.381826 10.829141 8.802352 7.129713 7.042302 39 H 6.735798 12.825663 10.462157 9.411063 9.314920 40 H 7.150054 11.632105 8.229079 9.037329 9.020350 41 H 4.964364 9.355410 5.950143 6.596013 6.615104 42 H 4.914153 6.231049 2.318970 3.301498 4.064319 43 H 3.894859 6.723882 3.876771 2.525742 3.471686 6 7 8 9 10 6 N 0.000000 7 N 2.261235 0.000000 8 N 2.187820 1.350513 0.000000 9 N 8.001344 6.928937 6.024699 0.000000 10 N 15.550661 14.356447 13.521841 7.599393 0.000000 11 C 1.358379 1.319937 2.080038 8.005094 15.515960 12 C 1.320158 2.205794 1.345737 6.786041 14.302291 13 C 3.592297 2.430369 1.440404 4.667134 12.102823 14 C 4.337760 3.386802 2.477366 3.778037 11.369528 15 C 4.484921 3.304099 2.947508 4.640140 12.054848 16 C 4.470717 3.855053 3.565022 5.564193 12.894083 17 C 5.183373 4.476882 4.553401 6.596802 13.672006 18 C 5.880202 4.692366 5.038714 6.839455 13.652872 19 C 5.870451 4.233270 4.612376 6.141680 12.899725 20 C 5.192318 3.495148 3.582043 5.042437 12.116995 21 C 5.764297 4.599077 3.765325 2.377453 9.926237 22 C 6.731518 5.833024 4.841811 1.342113 8.896680 23 C 8.439316 7.953689 6.794209 2.303882 7.769498 24 C 8.855937 8.010011 6.989423 1.335654 6.853785 25 C 10.279093 9.320420 8.354325 2.435590 5.383536 26 C 11.268517 10.482375 9.435905 3.713553 4.829004 27 C 12.588906 11.706429 10.704722 4.855313 3.506364 28 C 13.001113 11.893628 11.007913 5.056350 2.591697 29 C 12.161091 10.889461 10.102928 4.214341 3.507945 30 C 10.791831 9.566929 8.751644 2.829986 4.828846 31 C 14.405658 13.246133 12.390713 6.454402 1.162054 32 H 2.151237 2.099189 3.122457 8.955013 16.433688 33 H 2.151140 3.232164 2.132589 6.573149 13.989835 34 H 4.292242 4.220943 3.697005 5.771545 13.119165 35 H 6.711107 5.590501 6.048115 7.764790 14.322787 36 H 6.271052 4.752712 4.175214 2.554794 9.726481 37 H 9.153654 8.849349 7.637817 3.340563 7.706602 38 H 11.111155 10.539371 9.408009 4.072870 5.627601 39 H 13.383084 12.609491 11.559918 5.818284 3.488932 40 H 12.663612 11.238528 10.557511 4.853498 3.490745 41 H 10.203243 8.824371 8.114830 2.469167 5.647516 42 H 4.204891 2.496977 2.051531 4.770944 11.977028 43 H 3.976877 3.229498 2.076819 4.557641 11.817337 11 12 13 14 15 11 C 0.000000 12 C 2.087806 0.000000 13 C 3.465270 2.516041 0.000000 14 C 4.317321 3.257413 1.548414 0.000000 15 C 4.177879 3.769797 2.560077 1.561389 0.000000 16 C 4.344733 3.973186 3.595999 2.563403 1.398164 17 C 4.845734 4.977406 4.736057 3.831711 2.395588 18 C 5.237311 5.728808 5.112989 4.359277 2.797917 19 C 5.076010 5.576526 4.447337 3.867541 2.436051 20 C 4.529739 4.650808 3.164374 2.587584 1.395675 21 C 5.668674 4.637409 2.492101 1.477883 2.424371 22 C 6.824618 5.509490 3.563283 2.565610 3.609527 23 C 8.802579 7.154030 5.613866 4.719810 5.830235 24 C 9.011659 7.590555 5.668659 4.785723 5.751177 25 C 10.376839 9.016164 6.989653 6.156657 7.028349 26 C 11.480337 9.978940 8.106271 7.286867 8.232140 27 C 12.748134 11.302875 9.343207 8.547993 9.429871 28 C 13.016882 11.746148 9.604007 8.834234 9.586591 29 C 12.061518 10.947648 8.688597 7.934739 8.581465 30 C 10.717540 9.577712 7.346981 6.561294 7.250664 31 C 14.391412 13.154464 10.977107 10.229303 10.941149 32 H 1.081793 3.132187 4.453014 5.275215 4.931316 33 H 3.148310 1.080316 2.845218 3.365998 4.164355 34 H 4.495747 3.751137 3.838191 2.795587 2.181925 35 H 6.025283 6.686293 6.188532 5.444763 3.883680 36 H 5.948037 5.246187 2.894943 2.195197 2.667193 37 H 9.625732 7.868513 6.523965 5.665127 6.792725 38 H 11.449842 9.811049 8.148581 7.330989 8.366966 39 H 13.613172 12.084831 10.222666 9.433661 10.359048 40 H 12.456021 11.491700 9.143432 8.431685 8.957571 41 H 10.017253 9.040153 6.714758 5.954002 6.520400 42 H 3.744441 3.331836 1.087821 2.177562 2.830726 43 H 4.104160 2.765149 1.092651 2.153642 3.492210 16 17 18 19 20 16 C 0.000000 17 C 1.386471 0.000000 18 C 2.432978 1.395654 0.000000 19 C 2.810667 2.400826 1.386033 0.000000 20 C 2.394753 2.719270 2.365851 1.369822 0.000000 21 C 3.541661 4.670163 4.969751 4.269388 2.993380 22 C 4.482111 5.647748 6.068058 5.480631 4.285080 23 C 6.415914 7.603605 8.203399 7.779331 6.648323 24 C 6.528298 7.606285 7.974094 7.381136 6.294435 25 C 7.834131 8.822060 9.070933 8.417340 7.411148 26 C 8.946550 9.970309 10.314186 9.732702 8.718132 27 C 10.173437 11.133687 11.387114 10.761377 9.804952 28 C 10.417773 11.276958 11.359565 10.637791 9.764215 29 C 9.486673 10.282235 10.249201 9.453645 8.622284 30 C 8.161911 9.015149 9.049402 8.272028 7.370702 31 C 11.777696 12.588584 12.610429 11.868969 11.048935 32 H 5.000580 5.242091 5.486371 5.394826 5.087352 33 H 4.300848 5.449346 6.348427 6.247669 5.236365 34 H 1.083695 2.130088 3.399144 3.892880 3.398362 35 H 3.395554 2.136042 1.090402 2.177531 3.374538 36 H 3.942161 4.849312 4.837308 3.896895 2.686957 37 H 7.273407 8.467420 9.146475 8.793696 7.677088 38 H 8.984680 10.076897 10.559341 10.068415 9.010077 39 H 11.050200 12.034245 12.348865 11.767264 10.799691 40 H 9.908919 10.607169 10.433823 9.571965 8.832796 41 H 7.505218 8.290558 8.210023 7.356421 6.494405 42 H 4.066148 5.017928 5.097005 4.181161 2.926979 43 H 4.458982 5.692637 6.154805 5.497848 4.180021 21 22 23 24 25 21 C 0.000000 22 C 1.380474 0.000000 23 C 3.784798 2.420088 0.000000 24 C 3.523917 2.221660 1.406578 0.000000 25 C 4.803781 3.604217 2.556182 1.470514 0.000000 26 C 6.019614 4.726503 3.019106 2.506543 1.400870 27 C 7.218818 5.984410 4.403902 3.775138 2.420089 28 C 7.413894 6.329521 5.216981 4.262128 2.791840 29 C 6.472121 5.549158 4.972089 3.755068 2.420659 30 C 5.105903 4.165434 3.797642 2.476946 1.401711 31 C 8.794110 7.743630 6.621220 5.691746 4.221482 32 H 6.597239 7.805217 9.841269 10.005202 11.351102 33 H 4.646858 5.270709 6.601516 7.211875 8.656808 34 H 3.873844 4.588893 6.224049 6.567521 7.936283 35 H 6.006296 7.062570 9.145028 8.883378 9.918708 36 H 1.085381 2.089603 4.455047 3.865741 4.925952 37 H 4.831461 3.483376 1.081876 2.241047 2.943726 38 H 6.202201 4.841197 2.712767 2.746692 2.167491 39 H 8.153321 6.872547 5.057004 4.651504 3.403730 40 H 6.954824 6.192312 5.918077 4.623323 3.404980 41 H 4.477684 3.778858 4.072944 2.667585 2.149591 42 H 2.693052 3.887276 6.086363 5.898597 7.094955 43 H 2.770336 3.485079 5.203581 5.382945 6.698220 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.409255 1.400731 0.000000 29 C 2.792240 2.429477 1.401632 0.000000 30 C 2.418066 2.790964 2.408386 1.384503 0.000000 31 C 3.715417 2.449483 1.429643 2.451141 3.715168 32 H 12.486256 13.737873 13.958305 12.959171 11.629235 33 H 9.505274 10.857029 11.416317 10.728400 9.359830 34 H 8.932280 10.214029 10.599252 9.782534 8.438782 35 H 11.156844 12.183852 12.104132 10.978251 9.833414 36 H 6.252325 7.325307 7.314374 6.223631 4.923778 37 H 2.884755 4.218052 5.266910 5.308281 4.320071 38 H 1.084414 2.128825 3.384339 3.876529 3.409022 39 H 2.147233 1.084309 2.158323 3.411489 3.875261 40 H 3.876710 3.411284 2.158923 1.084485 2.147304 41 H 3.397117 3.875023 3.394841 2.145355 1.084120 42 H 8.298678 9.449839 9.559148 8.540338 7.252372 43 H 7.706938 8.957770 9.315295 8.506325 7.180841 31 32 33 34 35 31 C 0.000000 32 H 15.319066 0.000000 33 H 12.835019 4.164513 0.000000 34 H 11.985565 5.223921 3.852808 0.000000 35 H 13.311455 6.125550 7.329004 4.260337 0.000000 36 H 8.632145 6.782113 5.425622 4.510935 5.821831 37 H 6.598330 10.680005 7.209811 6.971550 10.072356 38 H 4.576392 12.485456 9.233768 8.840357 11.429676 39 H 2.672326 14.622078 11.572892 11.021830 13.146099 40 H 2.674138 13.303617 11.359380 10.305283 11.105483 41 H 4.593550 10.883139 8.934439 7.897173 8.981507 42 H 10.883048 4.587001 3.829184 4.541755 6.135744 43 H 10.690196 5.131919 2.758028 4.519780 7.237883 36 37 38 39 40 36 H 0.000000 37 H 5.533746 0.000000 38 H 6.607446 2.210835 0.000000 39 H 8.326208 4.658770 2.450504 0.000000 40 H 6.548380 6.334018 4.960961 4.306128 0.000000 41 H 4.115387 4.805423 4.303241 4.959329 2.478160 42 H 2.668355 7.060117 8.471922 10.383206 8.878704 43 H 3.314704 6.031208 7.669357 9.779889 9.038522 41 42 43 41 H 0.000000 42 H 6.512666 0.000000 43 H 6.668766 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167685 0.0585069 0.0553834 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6497009164 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3182 1089. Error on total polarization charges = 0.01019 SCF Done: E(RPBE1PBE) = -1753.10334361 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 0.000000092 0.000000048 0.000000163 2 9 -0.000001525 -0.000000273 0.000000707 3 9 -0.000000393 -0.000000202 -0.000000389 4 8 -0.000000586 -0.000000221 -0.000000059 5 1 -0.000000685 -0.000000127 0.000000270 6 7 -0.000001550 -0.000000589 -0.000000757 7 7 -0.000001176 -0.000000480 -0.000000803 8 7 -0.000000967 -0.000000454 -0.000000738 9 7 0.000000536 0.000000157 0.000000039 10 7 0.000002623 0.000000827 0.000000493 11 6 -0.000001535 -0.000000607 -0.000000775 12 6 -0.000001250 -0.000000458 -0.000000635 13 6 -0.000000609 -0.000000317 -0.000000566 14 6 -0.000000522 -0.000000095 -0.000000292 15 6 -0.000000702 -0.000000318 0.000000074 16 6 -0.000001021 -0.000000213 0.000000277 17 6 -0.000001228 -0.000000182 0.000000465 18 6 -0.000001148 -0.000000259 0.000000358 19 6 -0.000000905 -0.000000313 0.000000041 20 6 -0.000000777 -0.000000166 -0.000000182 21 6 -0.000000112 -0.000000044 -0.000000134 22 6 0.000000145 0.000000072 0.000000075 23 6 0.000000592 0.000000180 0.000000226 24 6 0.000000723 0.000000261 0.000000254 25 6 0.000001143 0.000000389 0.000000241 26 6 0.000001379 0.000000469 0.000000406 27 6 0.000001756 0.000000584 0.000000447 28 6 0.000001914 0.000000598 0.000000385 29 6 0.000001678 0.000000519 0.000000271 30 6 0.000001292 0.000000407 0.000000194 31 6 0.000002280 0.000000758 0.000000513 32 1 -0.000001769 -0.000000693 -0.000000911 33 1 -0.000001112 -0.000000428 -0.000000541 34 1 -0.000001117 -0.000000227 0.000000376 35 1 -0.000001328 -0.000000264 0.000000503 36 1 -0.000000015 -0.000000039 -0.000000201 37 1 0.000000671 0.000000258 0.000000385 38 1 0.000001269 0.000000452 0.000000454 39 1 0.000001951 0.000000655 0.000000554 40 1 0.000001783 0.000000548 0.000000221 41 1 0.000001107 0.000000330 0.000000119 42 1 -0.000000501 -0.000000284 -0.000000791 43 1 -0.000000402 -0.000000260 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002623 RMS 0.000000789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000018 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 33 DE= -1.91D-11 DEPred=-3.93D-12 R= 4.86D+00 Trust test= 4.86D+00 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00276 0.00510 0.00531 0.00714 Eigenvalues --- 0.01167 0.01502 0.01537 0.01709 0.01797 Eigenvalues --- 0.01846 0.01898 0.01915 0.02068 0.02076 Eigenvalues --- 0.02080 0.02121 0.02138 0.02144 0.02178 Eigenvalues --- 0.02179 0.02184 0.02210 0.02216 0.02239 Eigenvalues --- 0.02307 0.02384 0.02421 0.02465 0.02504 Eigenvalues --- 0.02540 0.03681 0.04803 0.05005 0.05502 Eigenvalues --- 0.05720 0.06353 0.06720 0.07227 0.07429 Eigenvalues --- 0.07649 0.08499 0.09413 0.11349 0.12750 Eigenvalues --- 0.14838 0.15736 0.15874 0.15919 0.15973 Eigenvalues --- 0.16000 0.16006 0.16018 0.16028 0.16089 Eigenvalues --- 0.16179 0.16430 0.18866 0.21770 0.22043 Eigenvalues --- 0.22586 0.23020 0.23131 0.23697 0.23814 Eigenvalues --- 0.23868 0.24001 0.24224 0.24854 0.24930 Eigenvalues --- 0.25130 0.25179 0.25584 0.25858 0.26262 Eigenvalues --- 0.27657 0.28345 0.32075 0.33010 0.34384 Eigenvalues --- 0.34409 0.34818 0.34984 0.35254 0.35326 Eigenvalues --- 0.35366 0.35391 0.35448 0.35538 0.35789 Eigenvalues --- 0.35867 0.35913 0.36518 0.37237 0.40035 Eigenvalues --- 0.40528 0.40841 0.41284 0.41878 0.42494 Eigenvalues --- 0.43147 0.44470 0.45257 0.45760 0.46045 Eigenvalues --- 0.46639 0.46819 0.46880 0.47437 0.48709 Eigenvalues --- 0.49169 0.50517 0.51690 0.52368 0.52400 Eigenvalues --- 0.53519 0.54424 0.54851 0.56106 0.57826 Eigenvalues --- 0.59925 0.65594 1.27108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.65573647D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.48992739D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34335 0.00000 0.00000 -0.00000 -0.00000 3.34335 R2 3.17571 -0.00000 0.00000 0.00000 0.00000 3.17571 R3 2.54587 0.00000 0.00000 0.00000 0.00000 2.54587 R4 2.59648 0.00000 0.00000 0.00000 0.00000 2.59648 R5 1.82652 0.00000 0.00000 -0.00000 -0.00000 1.82652 R6 2.65754 0.00000 0.00000 0.00000 0.00000 2.65754 R7 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R8 2.49474 0.00000 0.00000 -0.00000 -0.00000 2.49474 R9 2.55210 -0.00000 0.00000 0.00000 0.00000 2.55210 R10 2.49432 -0.00000 0.00000 -0.00000 -0.00000 2.49432 R11 2.54307 -0.00000 0.00000 0.00000 0.00000 2.54307 R12 2.72197 0.00000 0.00000 0.00000 0.00000 2.72197 R13 2.53623 -0.00000 0.00000 -0.00000 -0.00000 2.53623 R14 2.52402 0.00000 0.00000 0.00000 0.00000 2.52402 R15 2.19596 -0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04429 -0.00000 0.00000 -0.00000 -0.00000 2.04429 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92608 -0.00000 0.00000 0.00000 0.00000 2.92608 R19 2.05568 0.00000 0.00000 -0.00000 -0.00000 2.05568 R20 2.06481 0.00000 0.00000 -0.00000 -0.00000 2.06481 R21 2.95060 -0.00000 0.00000 0.00000 0.00000 2.95060 R22 2.79279 0.00000 0.00000 0.00000 0.00000 2.79279 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63744 0.00000 0.00000 -0.00000 -0.00000 2.63744 R25 2.62005 -0.00000 0.00000 -0.00000 -0.00000 2.62005 R26 2.04789 -0.00000 0.00000 -0.00000 -0.00000 2.04789 R27 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R28 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R29 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R30 2.58859 -0.00000 0.00000 -0.00000 -0.00000 2.58859 R31 2.60872 0.00000 0.00000 0.00000 0.00000 2.60872 R32 2.05107 0.00000 0.00000 -0.00000 -0.00000 2.05107 R33 2.65805 0.00000 0.00000 0.00000 0.00000 2.65805 R34 2.04445 0.00000 0.00000 0.00000 0.00000 2.04445 R35 2.77887 0.00000 0.00000 0.00000 0.00000 2.77887 R36 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R37 2.64885 0.00000 0.00000 0.00000 0.00000 2.64885 R38 2.61846 0.00000 0.00000 -0.00000 -0.00000 2.61846 R39 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R40 2.64700 0.00000 0.00000 0.00000 0.00000 2.64700 R41 2.04905 0.00000 0.00000 -0.00000 -0.00000 2.04905 R42 2.64870 0.00000 0.00000 0.00000 0.00000 2.64870 R43 2.70163 0.00000 0.00000 -0.00000 -0.00000 2.70163 R44 2.61633 0.00000 0.00000 -0.00000 -0.00000 2.61633 R45 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55441 0.00000 0.00000 0.00000 0.00000 1.55441 A2 1.90758 -0.00000 0.00000 0.00000 0.00000 1.90758 A3 1.78744 -0.00000 0.00000 0.00000 0.00000 1.78744 A4 1.78574 -0.00000 0.00000 0.00000 0.00000 1.78574 A5 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A6 2.11312 -0.00000 0.00000 -0.00000 -0.00000 2.11312 A7 2.25312 0.00000 0.00000 0.00000 0.00000 2.25312 A8 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A9 2.01029 0.00000 0.00000 -0.00000 -0.00000 2.01029 A10 2.15150 -0.00000 0.00000 0.00000 0.00000 2.15150 A11 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A12 1.92510 -0.00000 0.00000 0.00000 0.00000 1.92510 A13 2.21696 0.00000 0.00000 0.00000 0.00000 2.21696 A14 2.14112 0.00000 0.00000 -0.00000 -0.00000 2.14112 A15 1.95332 0.00000 0.00000 0.00000 0.00000 1.95332 A16 1.87901 -0.00000 0.00000 -0.00000 -0.00000 1.87901 A17 1.90905 0.00000 0.00000 0.00000 0.00000 1.90905 A18 1.92259 0.00000 0.00000 -0.00000 -0.00000 1.92259 A19 1.88529 0.00000 0.00000 -0.00000 -0.00000 1.88529 A20 1.91458 0.00000 0.00000 0.00000 0.00000 1.91458 A21 1.83684 0.00000 0.00000 0.00000 0.00000 1.83684 A22 1.95725 -0.00000 0.00000 0.00000 0.00000 1.95725 A23 1.95677 0.00000 0.00000 -0.00000 -0.00000 1.95677 A24 1.93414 0.00000 0.00000 -0.00000 -0.00000 1.93413 A25 1.93467 -0.00000 0.00000 0.00000 0.00000 1.93467 A26 1.84631 0.00000 0.00000 0.00000 0.00000 1.84631 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12934 0.00000 0.00000 -0.00000 -0.00000 2.12934 A29 2.05944 -0.00000 0.00000 0.00000 0.00000 2.05944 A30 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A31 2.13933 0.00000 0.00000 -0.00000 -0.00000 2.13933 A32 2.07075 -0.00000 0.00000 0.00000 0.00000 2.07076 A33 2.06340 -0.00000 0.00000 -0.00000 -0.00000 2.06340 A34 2.08991 -0.00000 0.00000 0.00000 0.00000 2.08991 A35 2.12882 0.00000 0.00000 -0.00000 -0.00000 2.12882 A36 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A37 2.05835 0.00000 0.00000 -0.00000 -0.00000 2.05835 A38 2.14097 0.00000 0.00000 0.00000 0.00000 2.14097 A39 2.06458 0.00000 0.00000 0.00000 0.00000 2.06458 A40 2.04283 -0.00000 0.00000 0.00000 0.00000 2.04283 A41 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A42 2.15536 0.00000 0.00000 -0.00000 -0.00000 2.15536 A43 2.22794 0.00000 0.00000 0.00000 0.00000 2.22794 A44 2.04212 0.00000 0.00000 -0.00000 -0.00000 2.04212 A45 2.01311 -0.00000 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-3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D102 0.00029 0.00000 0.00000 0.00000 0.00000 0.00030 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.941434D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200574 5.357614 7.722627 2 9 0 -0.349285 7.418343 1.467894 3 9 0 2.951187 10.149377 4.814357 4 8 0 2.728589 5.925815 5.047723 5 1 0 1.784039 5.732440 4.979507 6 7 0 5.158698 6.087792 1.633251 7 7 0 4.906162 8.149793 2.526313 8 7 0 4.745486 7.199092 3.471953 9 7 0 1.882073 7.728176 8.746226 10 7 0 -0.104278 9.145845 15.943127 11 6 0 5.152395 7.433129 1.445575 12 6 0 4.894388 5.979842 2.922167 13 6 0 4.413082 7.549082 4.829075 14 6 0 2.912969 7.317262 5.134860 15 6 0 2.013691 8.094607 4.122451 16 6 0 1.193533 7.391188 3.235094 17 6 0 0.434186 8.105899 2.321374 18 6 0 0.418118 9.501364 2.304892 19 6 0 1.256954 10.200104 3.158827 20 6 0 2.044458 9.486397 4.023044 21 6 0 2.561188 7.842536 6.470703 22 6 0 2.205318 7.122091 7.593211 23 6 0 1.770000 5.505039 9.340342 24 6 0 1.643159 6.851892 9.725521 25 6 0 1.271009 7.321207 11.068525 26 6 0 1.071048 6.427685 12.128747 27 6 0 0.717270 6.892782 13.385129 28 6 0 0.559196 8.268427 13.596463 29 6 0 0.758859 9.171303 12.543123 30 6 0 1.111889 8.695867 11.291653 31 6 0 0.193354 8.752275 14.891040 32 1 0 5.340860 7.899654 0.487916 33 1 0 4.803310 5.067395 3.493329 34 1 0 1.167858 6.308438 3.197808 35 1 0 -0.296815 9.996246 1.646912 36 1 0 2.574919 8.920614 6.595638 37 1 0 1.620338 4.621946 9.947140 38 1 0 1.192908 5.359502 11.987018 39 1 0 0.564182 6.196942 14.202500 40 1 0 0.636093 10.235724 12.710586 41 1 0 1.267722 9.385806 10.470059 42 1 0 4.666987 8.597265 4.971196 43 1 0 4.997330 6.932202 5.516098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061875 0.000000 3 F 5.655302 5.436035 0.000000 4 O 2.785097 4.951377 4.235857 0.000000 5 H 2.799769 4.441257 4.571526 0.966552 0.000000 6 N 6.809123 5.668826 5.611507 4.194077 4.765713 7 N 6.489850 5.410638 3.613227 4.005673 4.648593 8 N 5.285437 5.479144 3.704826 2.858698 3.632348 9 N 2.601684 7.618994 4.739706 4.200478 4.263889 10 N 9.340216 14.580009 11.584147 11.709122 11.636926 11 C 7.240331 5.501745 4.855101 4.595900 5.169801 12 C 5.539695 5.628526 4.974076 3.035060 3.737396 13 C 4.250926 5.830504 2.983101 2.349536 3.199170 14 C 3.323291 4.909089 2.850449 1.406312 1.951993 15 C 4.526292 3.617688 2.362141 2.463913 2.523315 16 C 5.028669 2.346065 3.631945 2.790939 2.478532 17 C 6.312427 1.347215 4.089750 4.177324 3.810653 18 C 7.049798 2.372435 3.624054 5.064183 4.819138 19 C 6.720744 3.630076 2.369342 4.899305 4.853114 20 C 5.546002 4.066404 1.374000 3.767724 3.882632 21 C 2.805743 5.803352 2.866548 2.393055 2.698172 22 C 1.769223 6.643288 4.176459 2.860839 2.989994 23 C 1.680515 8.374219 6.591632 4.418430 4.366783 24 C 2.560304 8.513466 6.058372 4.890559 4.878285 25 C 3.989338 9.736884 7.066552 6.349938 6.313757 26 C 4.672769 10.800580 8.419395 7.289734 7.218266 27 C 6.051517 11.976404 9.436839 8.630919 8.552127 28 C 6.757876 12.192217 9.294351 9.125516 9.065506 29 C 6.313473 11.267721 8.093006 8.402026 8.371682 30 C 5.006706 10.013657 6.888473 7.019513 7.005489 31 C 8.181613 13.500173 10.540259 10.550221 10.482756 32 H 8.286399 5.793943 5.430459 5.613541 6.125535 33 H 4.974477 6.014863 5.567946 2.730841 3.430307 34 H 4.737569 2.554646 4.532803 2.450402 1.971269 35 H 8.041652 2.584644 4.539347 6.106308 5.797947 36 H 3.755690 6.091104 2.196451 3.374682 3.660851 37 H 2.413781 9.143132 7.659577 5.189661 5.092875 38 H 4.381829 10.829089 8.802359 7.129716 7.042282 39 H 6.735800 12.825617 10.462159 9.411063 9.314903 40 H 7.150054 11.632142 8.229067 9.037329 9.020362 41 H 4.964364 9.355458 5.950131 6.596013 6.615121 42 H 4.914154 6.231049 2.318970 3.301498 4.064319 43 H 3.894861 6.723881 3.876771 2.525742 3.471685 6 7 8 9 10 6 N 0.000000 7 N 2.261235 0.000000 8 N 2.187820 1.350513 0.000000 9 N 8.001346 6.928939 6.024700 0.000000 10 N 15.550664 14.356445 13.521842 7.599392 0.000000 11 C 1.358379 1.319937 2.080038 8.005096 15.515960 12 C 1.320158 2.205794 1.345737 6.786042 14.302294 13 C 3.592297 2.430369 1.440404 4.667136 12.102824 14 C 4.337760 3.386805 2.477366 3.778037 11.369526 15 C 4.484918 3.304102 2.947507 4.640139 12.054844 16 C 4.470713 3.855057 3.565021 5.564192 12.894078 17 C 5.183366 4.476885 4.553398 6.596800 13.672000 18 C 5.880193 4.692367 5.038710 6.839454 13.652865 19 C 5.870443 4.233269 4.612372 6.141680 12.899718 20 C 5.192313 3.495149 3.582041 5.042436 12.116989 21 C 5.764297 4.599078 3.765325 2.377452 9.926235 22 C 6.731519 5.833026 4.841813 1.342113 8.896679 23 C 8.439320 7.953693 6.794212 2.303881 7.769501 24 C 8.855941 8.010014 6.989426 1.335654 6.853786 25 C 10.279096 9.320423 8.354328 2.435589 5.383536 26 C 11.268533 10.482390 9.435923 3.713555 4.829003 27 C 12.588921 11.706442 10.704737 4.855314 3.506363 28 C 13.001116 11.893628 11.007915 5.056349 2.591697 29 C 12.161082 10.889448 10.102917 4.214339 3.507945 30 C 10.791822 9.566916 8.751631 2.829983 4.828846 31 C 14.405661 13.246132 12.390715 6.454401 1.162054 32 H 2.151237 2.099189 3.122457 8.955015 16.433687 33 H 2.151140 3.232164 2.132589 6.573150 13.989840 34 H 4.292240 4.220949 3.697004 5.771542 13.119160 35 H 6.711097 5.590501 6.048111 7.764789 14.322779 36 H 6.271051 4.752712 4.175214 2.554794 9.726477 37 H 9.153657 8.849352 7.637819 3.340563 7.706609 38 H 11.111183 10.539399 9.408041 4.072874 5.627600 39 H 13.383106 12.609511 11.559941 5.818285 3.488932 40 H 12.663595 11.238505 10.557489 4.853495 3.490746 41 H 10.203223 8.824345 8.114804 2.469162 5.647516 42 H 4.204891 2.496975 2.051531 4.770945 11.977027 43 H 3.976879 3.229497 2.076820 4.557645 11.817341 11 12 13 14 15 11 C 0.000000 12 C 2.087806 0.000000 13 C 3.465270 2.516042 0.000000 14 C 4.317323 3.257410 1.548414 0.000000 15 C 4.177880 3.769791 2.560076 1.561389 0.000000 16 C 4.344735 3.973179 3.595998 2.563403 1.398164 17 C 4.845734 4.977396 4.736056 3.831711 2.395588 18 C 5.237308 5.728799 5.112987 4.359277 2.797917 19 C 5.076006 5.576518 4.447336 3.867541 2.436050 20 C 4.529738 4.650802 3.164373 2.587584 1.395674 21 C 5.668675 4.637408 2.492102 1.477883 2.424372 22 C 6.824620 5.509490 3.563284 2.565610 3.609527 23 C 8.802583 7.154034 5.613869 4.719810 5.830234 24 C 9.011663 7.590558 5.668662 4.785724 5.751176 25 C 10.376842 9.016168 6.989656 6.156657 7.028347 26 C 11.480352 9.978958 8.106290 7.286870 8.232131 27 C 12.748147 11.302891 9.343223 8.547995 9.429862 28 C 13.016884 11.746152 9.604009 8.834234 9.586587 29 C 12.061508 10.947639 8.688584 7.934735 8.581468 30 C 10.717529 9.577702 7.346966 6.561291 7.250669 31 C 14.391412 13.154467 10.977109 10.229302 10.941145 32 H 1.081793 3.132187 4.453014 5.275218 4.931319 33 H 3.148310 1.080316 2.845218 3.365994 4.164346 34 H 4.495751 3.751130 3.838191 2.795586 2.181925 35 H 6.025279 6.686282 6.188530 5.444763 3.883679 36 H 5.948037 5.246186 2.894943 2.195197 2.667193 37 H 9.625736 7.868515 6.523967 5.665127 6.792724 38 H 11.449869 9.811081 8.148616 7.330997 8.366953 39 H 13.613192 12.084856 10.222692 9.433664 10.359035 40 H 12.456002 11.491681 9.143408 8.431679 8.957578 41 H 10.017232 9.040131 6.714726 5.953995 6.520413 42 H 3.744440 3.331836 1.087821 2.177562 2.830726 43 H 4.104160 2.765151 1.092651 2.153642 3.492210 16 17 18 19 20 16 C 0.000000 17 C 1.386471 0.000000 18 C 2.432978 1.395655 0.000000 19 C 2.810667 2.400826 1.386033 0.000000 20 C 2.394752 2.719270 2.365851 1.369822 0.000000 21 C 3.541661 4.670164 4.969752 4.269389 2.993380 22 C 4.482110 5.647748 6.068059 5.480632 4.285080 23 C 6.415912 7.603603 8.203398 7.779330 6.648323 24 C 6.528296 7.606283 7.974092 7.381135 6.294434 25 C 7.834127 8.822055 9.070930 8.417338 7.411145 26 C 8.946531 9.970284 10.314162 9.732686 8.718123 27 C 10.173419 11.133664 11.387091 10.761361 9.804943 28 C 10.417768 11.276953 11.359559 10.637786 9.764210 29 C 9.486683 10.282249 10.249215 9.453652 8.622285 30 C 8.161923 9.015167 9.049420 8.272039 7.370705 31 C 11.777691 12.588578 12.610422 11.868962 11.048930 32 H 5.000584 5.242094 5.486370 5.394824 5.087352 33 H 4.300836 5.449333 6.348415 6.247659 5.236358 34 H 1.083695 2.130088 3.399144 3.892880 3.398361 35 H 3.395554 2.136042 1.090402 2.177531 3.374538 36 H 3.942161 4.849312 4.837309 3.896896 2.686957 37 H 7.273406 8.467419 9.146475 8.793696 7.677088 38 H 8.984650 10.076856 10.559303 10.068391 9.010066 39 H 11.050173 12.034209 12.348830 11.767241 10.799679 40 H 9.908939 10.607197 10.433851 9.571982 8.832800 41 H 7.505246 8.290597 8.210062 7.356447 6.494416 42 H 4.066148 5.017928 5.097004 4.181160 2.926979 43 H 4.458981 5.692635 6.154803 5.497847 4.180020 21 22 23 24 25 21 C 0.000000 22 C 1.380474 0.000000 23 C 3.784798 2.420088 0.000000 24 C 3.523917 2.221660 1.406578 0.000000 25 C 4.803781 3.604218 2.556183 1.470514 0.000000 26 C 6.019617 4.726506 3.019108 2.506544 1.400870 27 C 7.218819 5.984411 4.403904 3.775139 2.420089 28 C 7.413893 6.329520 5.216984 4.262129 2.791840 29 C 6.472117 5.549156 4.972092 3.755068 2.420659 30 C 5.105898 4.165432 3.797644 2.476946 1.401711 31 C 8.794108 7.743629 6.621223 5.691747 4.221483 32 H 6.597240 7.805219 9.841274 10.005206 11.351105 33 H 4.646856 5.270709 6.601519 7.211878 8.656813 34 H 3.873844 4.588891 6.224046 6.567517 7.936279 35 H 6.006297 7.062571 9.145028 8.883377 9.918705 36 H 1.085381 2.089603 4.455047 3.865741 4.925952 37 H 4.831461 3.483376 1.081876 2.241048 2.943729 38 H 6.202208 4.841202 2.712768 2.746694 2.167491 39 H 8.153325 6.872549 5.057006 4.651505 3.403730 40 H 6.954817 6.192309 5.918079 4.623323 3.404980 41 H 4.477676 3.778854 4.072946 2.667585 2.149591 42 H 2.693052 3.887277 6.086365 5.898599 7.094957 43 H 2.770336 3.485081 5.203585 5.382950 6.698226 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.409255 1.400731 0.000000 29 C 2.792240 2.429477 1.401632 0.000000 30 C 2.418066 2.790964 2.408386 1.384503 0.000000 31 C 3.715417 2.449483 1.429643 2.451141 3.715168 32 H 12.486270 13.737885 13.958306 12.959160 11.629225 33 H 9.505294 10.857047 11.416322 10.728393 9.359820 34 H 8.932260 10.214010 10.599247 9.782545 8.438795 35 H 11.156816 12.183825 12.104126 10.978269 9.833436 36 H 6.252329 7.325309 7.314371 6.223624 4.923771 37 H 2.884757 4.218056 5.266916 5.308288 4.320077 38 H 1.084414 2.128825 3.384339 3.876529 3.409022 39 H 2.147233 1.084309 2.158323 3.411489 3.875260 40 H 3.876710 3.411284 2.158923 1.084485 2.147304 41 H 3.397117 3.875022 3.394841 2.145355 1.084120 42 H 8.298699 9.449857 9.559148 8.540320 7.252353 43 H 7.706968 8.957797 9.315300 8.506309 7.180821 31 32 33 34 35 31 C 0.000000 32 H 15.319065 0.000000 33 H 12.835024 4.164513 0.000000 34 H 11.985561 5.223928 3.852795 0.000000 35 H 13.311448 6.125548 7.328991 4.260337 0.000000 36 H 8.632142 6.782113 5.425620 4.510935 5.821832 37 H 6.598337 10.680008 7.209813 6.971548 10.072357 38 H 4.576392 12.485481 9.233801 8.840324 11.429631 39 H 2.672326 14.622097 11.572918 11.021802 13.146058 40 H 2.674139 13.303597 11.359363 10.305304 11.105518 41 H 4.593550 10.883119 8.934417 7.897201 8.981555 42 H 10.883048 4.586999 3.829185 4.541755 6.135743 43 H 10.690200 5.131918 2.758033 4.519778 7.237881 36 37 38 39 40 36 H 0.000000 37 H 5.533746 0.000000 38 H 6.607455 2.210834 0.000000 39 H 8.326212 4.658773 2.450503 0.000000 40 H 6.548369 6.334025 4.960961 4.306128 0.000000 41 H 4.115374 4.805428 4.303241 4.959329 2.478160 42 H 2.668355 7.060118 8.471960 10.383234 8.878672 43 H 3.314704 6.031210 7.669409 9.779928 9.038490 41 42 43 41 H 0.000000 42 H 6.512626 0.000000 43 H 6.668723 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167684 0.0585068 0.0553834 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6497553685 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= 0.000057 -0.000032 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1321. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2900 231. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2448 2226. Error on total polarization charges = 0.01019 SCF Done: E(RPBE1PBE) = -1753.10334361 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 0.000000122 0.000000079 0.000000150 2 9 -0.000001514 -0.000000259 0.000000684 3 9 -0.000000465 -0.000000250 -0.000000462 4 8 -0.000000506 -0.000000185 -0.000000063 5 1 -0.000000751 -0.000000117 0.000000253 6 7 -0.000001608 -0.000000613 -0.000000789 7 7 -0.000001049 -0.000000448 -0.000000777 8 7 -0.000001084 -0.000000481 -0.000000834 9 7 0.000000529 0.000000154 0.000000008 10 7 0.000002635 0.000000812 0.000000452 11 6 -0.000001603 -0.000000594 -0.000000732 12 6 -0.000001082 -0.000000435 -0.000000538 13 6 -0.000000693 -0.000000318 -0.000000529 14 6 -0.000000534 -0.000000124 -0.000000197 15 6 -0.000000623 -0.000000341 0.000000181 16 6 -0.000001080 -0.000000241 0.000000240 17 6 -0.000001261 -0.000000196 0.000000473 18 6 -0.000001157 -0.000000376 0.000000292 19 6 -0.000000921 -0.000000164 0.000000059 20 6 -0.000000635 -0.000000111 -0.000000096 21 6 -0.000000114 -0.000000069 -0.000000215 22 6 0.000000156 0.000000087 0.000000117 23 6 0.000000506 0.000000187 0.000000240 24 6 0.000000710 0.000000271 0.000000312 25 6 0.000001187 0.000000408 0.000000210 26 6 0.000001399 0.000000501 0.000000380 27 6 0.000001789 0.000000682 0.000000432 28 6 0.000001927 0.000000583 0.000000322 29 6 0.000001640 0.000000458 0.000000326 30 6 0.000001292 0.000000360 0.000000187 31 6 0.000002258 0.000000784 0.000000563 32 1 -0.000001772 -0.000000699 -0.000000931 33 1 -0.000001116 -0.000000441 -0.000000551 34 1 -0.000001137 -0.000000252 0.000000362 35 1 -0.000001367 -0.000000236 0.000000500 36 1 -0.000000011 -0.000000054 -0.000000188 37 1 0.000000670 0.000000261 0.000000414 38 1 0.000001307 0.000000405 0.000000406 39 1 0.000001956 0.000000648 0.000000571 40 1 0.000001762 0.000000549 0.000000223 41 1 0.000001090 0.000000338 0.000000095 42 1 -0.000000479 -0.000000276 -0.000000797 43 1 -0.000000375 -0.000000284 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002635 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000033 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 34 DE= 2.82D-11 DEPred=-5.94D-12 R=-4.75D+00 Trust test=-4.75D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00259 0.00501 0.00528 0.00709 Eigenvalues --- 0.01167 0.01496 0.01538 0.01708 0.01797 Eigenvalues --- 0.01846 0.01890 0.01931 0.02068 0.02076 Eigenvalues --- 0.02080 0.02121 0.02138 0.02144 0.02178 Eigenvalues --- 0.02180 0.02184 0.02210 0.02216 0.02243 Eigenvalues --- 0.02306 0.02387 0.02421 0.02470 0.02505 Eigenvalues --- 0.02539 0.03704 0.04808 0.05004 0.05505 Eigenvalues --- 0.05736 0.06363 0.06720 0.07212 0.07430 Eigenvalues --- 0.07648 0.08498 0.09413 0.11336 0.12754 Eigenvalues --- 0.14831 0.15724 0.15863 0.15919 0.15978 Eigenvalues --- 0.16000 0.16006 0.16016 0.16031 0.16089 Eigenvalues --- 0.16175 0.16450 0.18889 0.21788 0.22046 Eigenvalues --- 0.22587 0.23023 0.23131 0.23705 0.23823 Eigenvalues --- 0.23883 0.24001 0.24235 0.24856 0.24939 Eigenvalues --- 0.25130 0.25171 0.25622 0.25857 0.26280 Eigenvalues --- 0.27651 0.28351 0.32065 0.32973 0.34382 Eigenvalues --- 0.34425 0.34833 0.34985 0.35257 0.35326 Eigenvalues --- 0.35366 0.35391 0.35448 0.35538 0.35790 Eigenvalues --- 0.35870 0.35908 0.36537 0.37313 0.40035 Eigenvalues --- 0.40561 0.40903 0.41295 0.41887 0.42496 Eigenvalues --- 0.43181 0.44471 0.45261 0.45774 0.46104 Eigenvalues --- 0.46638 0.46815 0.46885 0.47429 0.48696 Eigenvalues --- 0.49203 0.50438 0.51693 0.52385 0.52423 Eigenvalues --- 0.53533 0.54418 0.54803 0.56157 0.57781 Eigenvalues --- 0.59923 0.65527 1.27131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.33429047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35848 0.64152 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34335 -0.00000 0.00000 0.00000 0.00000 3.34335 R2 3.17571 -0.00000 -0.00000 -0.00000 -0.00000 3.17571 R3 2.54587 0.00000 -0.00000 0.00000 0.00000 2.54587 R4 2.59648 -0.00000 -0.00000 0.00000 -0.00000 2.59648 R5 1.82652 0.00000 0.00000 0.00000 0.00000 1.82652 R6 2.65754 -0.00000 -0.00000 0.00000 0.00000 2.65754 R7 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R8 2.49474 0.00000 0.00000 0.00000 0.00000 2.49474 R9 2.55210 -0.00000 -0.00000 0.00000 -0.00000 2.55210 R10 2.49432 -0.00000 0.00000 -0.00000 -0.00000 2.49432 R11 2.54307 -0.00000 -0.00000 -0.00000 -0.00000 2.54307 R12 2.72197 0.00000 -0.00000 0.00000 0.00000 2.72197 R13 2.53623 -0.00000 0.00000 0.00000 0.00000 2.53623 R14 2.52402 -0.00000 -0.00000 -0.00000 -0.00000 2.52402 R15 2.19596 -0.00000 -0.00000 -0.00000 -0.00000 2.19596 R16 2.04429 0.00000 0.00000 0.00000 0.00000 2.04429 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92608 -0.00000 -0.00000 0.00000 0.00000 2.92608 R19 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R20 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R21 2.95060 -0.00000 -0.00000 -0.00000 -0.00000 2.95060 R22 2.79279 -0.00000 -0.00000 0.00000 0.00000 2.79279 R23 2.64215 0.00000 0.00000 -0.00000 0.00000 2.64215 R24 2.63744 0.00000 0.00000 -0.00000 0.00000 2.63744 R25 2.62005 0.00000 0.00000 0.00000 0.00000 2.62005 R26 2.04789 0.00000 0.00000 -0.00000 0.00000 2.04789 R27 2.63740 -0.00000 -0.00000 -0.00000 -0.00000 2.63740 R28 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R29 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R30 2.58859 0.00000 0.00000 -0.00000 0.00000 2.58859 R31 2.60872 -0.00000 -0.00000 -0.00000 -0.00000 2.60872 R32 2.05107 -0.00000 0.00000 -0.00000 0.00000 2.05107 R33 2.65805 0.00000 -0.00000 0.00000 -0.00000 2.65805 R34 2.04445 0.00000 -0.00000 0.00000 0.00000 2.04445 R35 2.77887 -0.00000 -0.00000 -0.00000 -0.00000 2.77887 R36 2.64726 -0.00000 -0.00000 -0.00000 -0.00000 2.64726 R37 2.64885 -0.00000 -0.00000 -0.00000 -0.00000 2.64885 R38 2.61846 -0.00000 0.00000 0.00000 0.00000 2.61846 R39 2.04924 0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64700 -0.00000 -0.00000 -0.00000 -0.00000 2.64700 R41 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R42 2.64870 -0.00000 -0.00000 -0.00000 -0.00000 2.64870 R43 2.70163 0.00000 0.00000 0.00000 0.00000 2.70163 R44 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R45 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55441 -0.00000 -0.00000 -0.00000 -0.00000 1.55441 A2 1.90758 -0.00000 -0.00000 -0.00000 -0.00000 1.90758 A3 1.78744 -0.00000 -0.00000 -0.00000 -0.00000 1.78744 A4 1.78574 -0.00000 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0.00000 0.00000 0.00000 0.06993 D59 3.13778 -0.00000 -0.00000 -0.00000 -0.00000 3.13778 D60 -0.05344 -0.00000 -0.00000 0.00000 -0.00000 -0.05344 D61 0.05238 -0.00000 -0.00000 -0.00000 -0.00000 0.05238 D62 -3.13884 -0.00000 -0.00000 0.00000 -0.00000 -3.13884 D63 -3.10809 0.00000 0.00000 0.00000 0.00000 -3.10809 D64 0.08438 0.00000 0.00000 -0.00000 0.00000 0.08438 D65 0.08386 0.00000 0.00000 -0.00000 0.00000 0.08386 D66 -3.00685 0.00000 0.00000 -0.00000 0.00000 -3.00685 D67 -0.03627 0.00000 0.00000 0.00000 0.00000 -0.03627 D68 3.05192 -0.00000 -0.00000 0.00000 0.00000 3.05192 D69 3.06344 -0.00000 -0.00000 -0.00000 -0.00000 3.06344 D70 -0.04037 -0.00000 -0.00000 -0.00000 -0.00000 -0.04037 D71 0.08248 0.00000 -0.00000 -0.00000 -0.00000 0.08248 D72 -3.11843 0.00000 -0.00000 -0.00000 -0.00000 -3.11844 D73 -3.06572 0.00000 -0.00000 -0.00000 -0.00000 -3.06572 D74 0.01655 0.00000 -0.00000 -0.00000 -0.00000 0.01655 D75 0.00304 0.00000 0.00000 0.00000 0.00000 0.00305 D76 3.13494 0.00000 -0.00000 0.00000 0.00000 3.13494 D77 -3.13225 -0.00000 0.00000 -0.00000 0.00000 -3.13225 D78 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D79 -3.09289 0.00000 0.00004 -0.00000 0.00004 -3.09285 D80 0.04952 0.00000 0.00004 -0.00000 0.00004 0.04956 D81 0.05895 0.00000 0.00004 -0.00000 0.00004 0.05899 D82 -3.08182 0.00000 0.00004 -0.00000 0.00004 -3.08178 D83 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 -0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 -0.00000 0.00000 0.00218 D86 -3.13517 0.00000 0.00000 -0.00000 0.00000 -3.13516 D87 3.13884 -0.00000 -0.00000 0.00000 -0.00000 3.13884 D88 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D89 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D90 3.14089 0.00000 -0.00000 -0.00000 -0.00000 3.14089 D91 -0.00071 0.00000 -0.00000 0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13674 0.00000 -0.00000 0.00000 -0.00000 3.13673 D94 -0.00360 -0.00000 -0.00000 0.00000 -0.00000 -0.00360 D95 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D96 3.14084 -0.00000 -0.00000 0.00000 0.00000 3.14084 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D102 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 -0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.000922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200558 5.357616 7.722624 2 9 0 -0.349276 7.418362 1.467880 3 9 0 2.951194 10.149377 4.814360 4 8 0 2.728576 5.925816 5.047721 5 1 0 1.784024 5.732446 4.979502 6 7 0 5.158697 6.087780 1.633258 7 7 0 4.906168 8.149783 2.526319 8 7 0 4.745484 7.199082 3.471959 9 7 0 1.882068 7.728177 8.746225 10 7 0 -0.104266 9.145840 15.943133 11 6 0 5.152400 7.433118 1.445582 12 6 0 4.894383 5.979832 2.922173 13 6 0 4.413078 7.549074 4.829079 14 6 0 2.912962 7.317262 5.134859 15 6 0 2.013692 8.094612 4.122448 16 6 0 1.193535 7.391198 3.235086 17 6 0 0.434194 8.105913 2.321364 18 6 0 0.418132 9.501378 2.304885 19 6 0 1.256967 10.200113 3.158823 20 6 0 2.044465 9.486402 4.023042 21 6 0 2.561181 7.842536 6.470702 22 6 0 2.205308 7.122093 7.593210 23 6 0 1.769987 5.505041 9.340340 24 6 0 1.643153 6.851893 9.725520 25 6 0 1.271008 7.321207 11.068525 26 6 0 1.071092 6.427688 12.128758 27 6 0 0.717318 6.892783 13.385141 28 6 0 0.559202 8.268425 13.596466 29 6 0 0.758819 9.171298 12.543116 30 6 0 1.111846 8.695864 11.291644 31 6 0 0.193363 8.752271 14.891044 32 1 0 5.340870 7.899642 0.487923 33 1 0 4.803299 5.067385 3.493335 34 1 0 1.167856 6.308448 3.197799 35 1 0 -0.296796 9.996264 1.646902 36 1 0 2.574916 8.920615 6.595638 37 1 0 1.620320 4.621948 9.947137 38 1 0 1.192989 5.359507 11.987036 39 1 0 0.564266 6.196944 14.202521 40 1 0 0.636020 10.235717 12.710572 41 1 0 1.267644 9.385801 10.470042 42 1 0 4.666988 8.597256 4.971201 43 1 0 4.997320 6.932191 5.516103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061880 0.000000 3 F 5.655302 5.436035 0.000000 4 O 2.785096 4.951376 4.235857 0.000000 5 H 2.799771 4.441258 4.571525 0.966552 0.000000 6 N 6.809119 5.668824 5.611510 4.194077 4.765714 7 N 6.489847 5.410635 3.613230 4.005672 4.648593 8 N 5.285434 5.479142 3.704829 2.858698 3.632349 9 N 2.601684 7.619002 4.739706 4.200478 4.263890 10 N 9.340215 14.580026 11.584150 11.709122 11.636928 11 C 7.240328 5.501741 4.855104 4.595900 5.169801 12 C 5.539691 5.628526 4.974079 3.035061 3.737397 13 C 4.250922 5.830503 2.983102 2.349536 3.199170 14 C 3.323291 4.909089 2.850449 1.406312 1.951993 15 C 4.526294 3.617688 2.362141 2.463913 2.523315 16 C 5.028673 2.346065 3.631945 2.790939 2.478532 17 C 6.312431 1.347215 4.089750 4.177323 3.810654 18 C 7.049802 2.372435 3.624054 5.064182 4.819138 19 C 6.720746 3.630076 2.369342 4.899305 4.853114 20 C 5.546003 4.066404 1.374000 3.767724 3.882632 21 C 2.805742 5.803354 2.866547 2.393055 2.698172 22 C 1.769223 6.643293 4.176458 2.860839 2.989994 23 C 1.680514 8.374228 6.591632 4.418429 4.366785 24 C 2.560304 8.513476 6.058372 4.890558 4.878288 25 C 3.989337 9.736897 7.066552 6.349938 6.313759 26 C 4.672768 10.800611 8.419393 7.289733 7.218275 27 C 6.051516 11.976434 9.436838 8.630919 8.552135 28 C 6.757875 12.192233 9.294353 9.125516 9.065508 29 C 6.313472 11.267720 8.093011 8.402026 8.371679 30 C 5.006705 10.013652 6.888477 7.019512 7.005484 31 C 8.181612 13.500190 10.540262 10.550221 10.482758 32 H 8.286396 5.793937 5.430462 5.613540 6.125535 33 H 4.974473 6.014864 5.567948 2.730842 3.430309 34 H 4.737573 2.554646 4.532803 2.450401 1.971271 35 H 8.041656 2.584644 4.539347 6.106308 5.797946 36 H 3.755690 6.091105 2.196450 3.374682 3.660851 37 H 2.413782 9.143142 7.659576 5.189661 5.092878 38 H 4.381827 10.829132 8.802353 7.129714 7.042296 39 H 6.735799 12.825658 10.462157 9.411063 9.314915 40 H 7.150054 11.632129 8.229074 9.037329 9.020355 41 H 4.964364 9.355436 5.950138 6.596013 6.615110 42 H 4.914151 6.231048 2.318971 3.301499 4.064319 43 H 3.894856 6.723880 3.876772 2.525742 3.471686 6 7 8 9 10 6 N 0.000000 7 N 2.261235 0.000000 8 N 2.187820 1.350513 0.000000 9 N 8.001344 6.928937 6.024698 0.000000 10 N 15.550660 14.356444 13.521839 7.599393 0.000000 11 C 1.358379 1.319937 2.080038 8.005094 15.515958 12 C 1.320158 2.205794 1.345737 6.786040 14.302290 13 C 3.592297 2.430369 1.440404 4.667133 12.102820 14 C 4.337760 3.386805 2.477366 3.778037 11.369527 15 C 4.484918 3.304102 2.947507 4.640142 12.054850 16 C 4.470711 3.855055 3.565019 5.564197 12.894088 17 C 5.183365 4.476883 4.553397 6.596807 13.672014 18 C 5.880194 4.692367 5.038710 6.839460 13.652879 19 C 5.870445 4.233271 4.612374 6.141684 12.899729 20 C 5.192315 3.495150 3.582042 5.042438 12.116996 21 C 5.764297 4.599078 3.765325 2.377453 9.926236 22 C 6.731518 5.833024 4.841811 1.342113 8.896679 23 C 8.439315 7.953689 6.794208 2.303882 7.769499 24 C 8.855937 8.010011 6.989422 1.335654 6.853786 25 C 10.279092 9.320420 8.354324 2.435590 5.383536 26 C 11.268521 10.482378 9.435909 3.713554 4.829004 27 C 12.588909 11.706432 10.704725 4.855313 3.506363 28 C 13.001112 11.893626 11.007911 5.056350 2.591697 29 C 12.161086 10.889455 10.102922 4.214340 3.507945 30 C 10.791827 9.566923 8.751638 2.829985 4.828846 31 C 14.405657 13.246130 12.390711 6.454401 1.162054 32 H 2.151237 2.099189 3.122457 8.955014 16.433686 33 H 2.151140 3.232164 2.132589 6.573147 13.989834 34 H 4.292236 4.220945 3.697001 5.771548 13.119170 35 H 6.711098 5.590501 6.048111 7.764796 14.322796 36 H 6.271052 4.752713 4.175214 2.554794 9.726480 37 H 9.153653 8.849348 7.637815 3.340563 7.706605 38 H 11.111163 10.539379 9.408018 4.072871 5.627600 39 H 13.383089 12.609496 11.559923 5.818285 3.488932 40 H 12.663604 11.238518 10.557501 4.853497 3.490746 41 H 10.203234 8.824361 8.114819 2.469165 5.647516 42 H 4.204891 2.496976 2.051531 4.770942 11.977024 43 H 3.976878 3.229497 2.076820 4.557640 11.817333 11 12 13 14 15 11 C 0.000000 12 C 2.087806 0.000000 13 C 3.465270 2.516041 0.000000 14 C 4.317322 3.257411 1.548414 0.000000 15 C 4.177879 3.769792 2.560076 1.561389 0.000000 16 C 4.344732 3.973178 3.595998 2.563403 1.398164 17 C 4.845732 4.977397 4.736055 3.831711 2.395588 18 C 5.237308 5.728800 5.112987 4.359277 2.797917 19 C 5.076008 5.576520 4.447336 3.867541 2.436050 20 C 4.529739 4.650804 3.164374 2.587584 1.395675 21 C 5.668675 4.637408 2.492101 1.477883 2.424372 22 C 6.824618 5.509489 3.563282 2.565610 3.609529 23 C 8.802579 7.154029 5.613864 4.719810 5.830237 24 C 9.011660 7.590554 5.668658 4.785723 5.751179 25 C 10.376838 9.016163 6.989651 6.156657 7.028352 26 C 11.480340 9.978944 8.106275 7.286868 8.232140 27 C 12.748137 11.302878 9.343209 8.547994 9.429871 28 C 13.016881 11.746147 9.604005 8.834234 9.586593 29 C 12.061513 10.947643 8.688590 7.934737 8.581469 30 C 10.717535 9.577706 7.346973 6.561293 7.250669 31 C 14.391410 13.154463 10.977105 10.229302 10.941151 32 H 1.081793 3.132187 4.453014 5.275218 4.931318 33 H 3.148310 1.080316 2.845218 3.365995 4.164348 34 H 4.495747 3.751129 3.838189 2.795586 2.181925 35 H 6.025279 6.686284 6.188530 5.444763 3.883680 36 H 5.948038 5.246187 2.894943 2.195198 2.667193 37 H 9.625732 7.868511 6.523963 5.665127 6.792727 38 H 11.449850 9.811058 8.148590 7.330992 8.366964 39 H 13.613177 12.084837 10.222672 9.433662 10.359047 40 H 12.456013 11.491691 9.143421 8.431683 8.957577 41 H 10.017245 9.040143 6.714744 5.953999 6.520407 42 H 3.744440 3.331836 1.087821 2.177562 2.830726 43 H 4.104159 2.765151 1.092651 2.153642 3.492210 16 17 18 19 20 16 C 0.000000 17 C 1.386471 0.000000 18 C 2.432978 1.395654 0.000000 19 C 2.810667 2.400826 1.386033 0.000000 20 C 2.394752 2.719270 2.365851 1.369822 0.000000 21 C 3.541663 4.670165 4.969753 4.269389 2.993380 22 C 4.482114 5.647752 6.068062 5.480634 4.285081 23 C 6.415918 7.603611 8.203405 7.779334 6.648325 24 C 6.528303 7.606291 7.974100 7.381139 6.294437 25 C 7.834135 8.822066 9.070939 8.417344 7.411149 26 C 8.946549 9.970308 10.314185 9.732701 8.718131 27 C 10.173437 11.133688 11.387114 10.761377 9.804952 28 C 10.417778 11.276965 11.359572 10.637795 9.764216 29 C 9.486683 10.282248 10.249215 9.453653 8.622287 30 C 8.161921 9.015163 9.049416 8.272037 7.370706 31 C 11.777701 12.588591 12.610436 11.868973 11.048937 32 H 5.000581 5.242091 5.486370 5.394826 5.087353 33 H 4.300837 5.449334 6.348417 6.247661 5.236360 34 H 1.083695 2.130088 3.399144 3.892880 3.398361 35 H 3.395554 2.136042 1.090402 2.177531 3.374538 36 H 3.942162 4.849313 4.837310 3.896896 2.686957 37 H 7.273412 8.467427 9.146481 8.793700 7.677090 38 H 8.984676 10.076890 10.559335 10.068411 9.010076 39 H 11.050197 12.034241 12.348861 11.767262 10.799690 40 H 9.908933 10.607187 10.433842 9.571977 8.832800 41 H 7.505234 8.290579 8.210044 7.356435 6.494412 42 H 4.066147 5.017927 5.097004 4.181161 2.926980 43 H 4.458981 5.692635 6.154803 5.497847 4.180021 21 22 23 24 25 21 C 0.000000 22 C 1.380474 0.000000 23 C 3.784798 2.420088 0.000000 24 C 3.523917 2.221660 1.406578 0.000000 25 C 4.803781 3.604217 2.556182 1.470514 0.000000 26 C 6.019615 4.726504 3.019107 2.506543 1.400870 27 C 7.218818 5.984411 4.403903 3.775139 2.420089 28 C 7.413893 6.329520 5.216982 4.262128 2.791840 29 C 6.472120 5.549157 4.972090 3.755068 2.420659 30 C 5.105901 4.165433 3.797643 2.476946 1.401711 31 C 8.794109 7.743630 6.621221 5.691746 4.221482 32 H 6.597240 7.805218 9.841270 10.005203 11.351102 33 H 4.646856 5.270707 6.601514 7.211873 8.656807 34 H 3.873845 4.588896 6.224053 6.567525 7.936288 35 H 6.006299 7.062575 9.145035 8.883385 9.918716 36 H 1.085381 2.089603 4.455047 3.865741 4.925952 37 H 4.831461 3.483376 1.081876 2.241047 2.943727 38 H 6.202203 4.841199 2.712768 2.746692 2.167491 39 H 8.153322 6.872548 5.057005 4.651504 3.403730 40 H 6.954821 6.192311 5.918078 4.623323 3.404980 41 H 4.477681 3.778857 4.072945 2.667585 2.149591 42 H 2.693052 3.887275 6.086360 5.898595 7.094952 43 H 2.770335 3.485077 5.203577 5.382942 6.698218 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.409255 1.400731 0.000000 29 C 2.792240 2.429477 1.401632 0.000000 30 C 2.418066 2.790964 2.408386 1.384503 0.000000 31 C 3.715417 2.449483 1.429643 2.451141 3.715168 32 H 12.486260 13.737876 13.958304 12.959166 11.629231 33 H 9.505278 10.857032 11.416316 10.728395 9.359824 34 H 8.932279 10.214029 10.599257 9.782544 8.438793 35 H 11.156843 12.183853 12.104141 10.978268 9.833431 36 H 6.252327 7.325307 7.314373 6.223628 4.923775 37 H 2.884756 4.218054 5.266912 5.308284 4.320073 38 H 1.084414 2.128825 3.384339 3.876529 3.409022 39 H 2.147233 1.084309 2.158323 3.411489 3.875261 40 H 3.876710 3.411284 2.158923 1.084485 2.147304 41 H 3.397117 3.875022 3.394841 2.145355 1.084120 42 H 8.298682 9.449842 9.559144 8.540329 7.252362 43 H 7.706944 8.957775 9.315292 8.506315 7.180830 31 32 33 34 35 31 C 0.000000 32 H 15.319064 0.000000 33 H 12.835018 4.164513 0.000000 34 H 11.985571 5.223923 3.852795 0.000000 35 H 13.311464 6.125548 7.328993 4.260337 0.000000 36 H 8.632144 6.782114 5.425620 4.510936 5.821833 37 H 6.598333 10.680005 7.209808 6.971555 10.072364 38 H 4.576392 12.485464 9.233776 8.840351 11.429669 39 H 2.672327 14.622083 11.572898 11.021827 13.146095 40 H 2.674138 13.303609 11.359372 10.305297 11.105506 41 H 4.593550 10.883131 8.934429 7.897189 8.981533 42 H 10.883044 4.586999 3.829185 4.541753 6.135743 43 H 10.690192 5.131918 2.758032 4.519777 7.237882 36 37 38 39 40 36 H 0.000000 37 H 5.533746 0.000000 38 H 6.607449 2.210835 0.000000 39 H 8.326209 4.658771 2.450503 0.000000 40 H 6.548376 6.334021 4.960961 4.306128 0.000000 41 H 4.115382 4.805425 4.303241 4.959329 2.478160 42 H 2.668356 7.060114 8.471932 10.383212 8.878689 43 H 3.314705 6.031203 7.669370 9.779898 9.038506 41 42 43 41 H 0.000000 42 H 6.512649 0.000000 43 H 6.668748 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167687 0.0585068 0.0553834 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6496651322 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= -0.000037 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2655. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2697 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3030. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2439 2008. Error on total polarization charges = 0.01019 SCF Done: E(RPBE1PBE) = -1753.10334361 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000100 0.000000059 0.000000154 2 9 -0.000001527 -0.000000269 0.000000704 3 9 -0.000000422 -0.000000216 -0.000000427 4 8 -0.000000568 -0.000000201 -0.000000053 5 1 -0.000000703 -0.000000130 0.000000263 6 7 -0.000001563 -0.000000574 -0.000000756 7 7 -0.000001156 -0.000000484 -0.000000791 8 7 -0.000001000 -0.000000441 -0.000000739 9 7 0.000000520 0.000000164 0.000000045 10 7 0.000002622 0.000000823 0.000000478 11 6 -0.000001545 -0.000000622 -0.000000791 12 6 -0.000001204 -0.000000459 -0.000000612 13 6 -0.000000620 -0.000000306 -0.000000574 14 6 -0.000000501 -0.000000137 -0.000000246 15 6 -0.000000686 -0.000000279 0.000000088 16 6 -0.000001049 -0.000000243 0.000000266 17 6 -0.000001243 -0.000000209 0.000000460 18 6 -0.000001153 -0.000000267 0.000000335 19 6 -0.000000911 -0.000000261 0.000000039 20 6 -0.000000719 -0.000000156 -0.000000130 21 6 -0.000000108 -0.000000039 -0.000000157 22 6 0.000000154 0.000000052 0.000000082 23 6 0.000000558 0.000000194 0.000000255 24 6 0.000000737 0.000000246 0.000000245 25 6 0.000001153 0.000000392 0.000000238 26 6 0.000001382 0.000000479 0.000000405 27 6 0.000001766 0.000000592 0.000000436 28 6 0.000001914 0.000000596 0.000000368 29 6 0.000001674 0.000000508 0.000000270 30 6 0.000001295 0.000000397 0.000000199 31 6 0.000002278 0.000000767 0.000000534 32 1 -0.000001774 -0.000000693 -0.000000914 33 1 -0.000001111 -0.000000434 -0.000000544 34 1 -0.000001120 -0.000000235 0.000000368 35 1 -0.000001334 -0.000000256 0.000000508 36 1 -0.000000014 -0.000000045 -0.000000204 37 1 0.000000667 0.000000269 0.000000389 38 1 0.000001280 0.000000440 0.000000436 39 1 0.000001948 0.000000654 0.000000561 40 1 0.000001776 0.000000551 0.000000225 41 1 0.000001103 0.000000332 0.000000113 42 1 -0.000000494 -0.000000287 -0.000000790 43 1 -0.000000402 -0.000000273 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002622 RMS 0.000000789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000013 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 DE= -1.55D-11 DEPred=-1.00D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00268 0.00491 0.00524 0.00707 Eigenvalues --- 0.01164 0.01496 0.01538 0.01709 0.01797 Eigenvalues --- 0.01846 0.01892 0.01912 0.02069 0.02075 Eigenvalues --- 0.02081 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02179 0.02184 0.02210 0.02216 0.02240 Eigenvalues --- 0.02304 0.02388 0.02428 0.02469 0.02505 Eigenvalues --- 0.02537 0.03721 0.04814 0.05003 0.05503 Eigenvalues --- 0.05723 0.06370 0.06719 0.07200 0.07430 Eigenvalues --- 0.07656 0.08498 0.09391 0.11362 0.12760 Eigenvalues --- 0.14859 0.15736 0.15854 0.15920 0.15979 Eigenvalues --- 0.16001 0.16006 0.16015 0.16032 0.16089 Eigenvalues --- 0.16178 0.16418 0.18885 0.21721 0.22047 Eigenvalues --- 0.22580 0.23027 0.23163 0.23706 0.23822 Eigenvalues --- 0.23880 0.23988 0.24234 0.24855 0.24939 Eigenvalues --- 0.25102 0.25163 0.25652 0.25859 0.26279 Eigenvalues --- 0.27650 0.28370 0.32064 0.33039 0.34378 Eigenvalues --- 0.34425 0.34820 0.34984 0.35256 0.35326 Eigenvalues --- 0.35366 0.35391 0.35448 0.35539 0.35791 Eigenvalues --- 0.35870 0.35913 0.36526 0.37246 0.40027 Eigenvalues --- 0.40547 0.40842 0.41294 0.41896 0.42498 Eigenvalues --- 0.43174 0.44484 0.45265 0.45788 0.46052 Eigenvalues --- 0.46639 0.46787 0.46837 0.47432 0.48663 Eigenvalues --- 0.49199 0.50462 0.51686 0.52375 0.52420 Eigenvalues --- 0.53517 0.54413 0.54691 0.56136 0.57703 Eigenvalues --- 0.59916 0.65587 1.27105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.65731800D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.41031112D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34335 0.00000 0.00000 -0.00000 -0.00000 3.34335 R2 3.17571 0.00000 0.00000 0.00000 0.00000 3.17571 R3 2.54587 0.00000 0.00000 -0.00000 -0.00000 2.54587 R4 2.59648 -0.00000 0.00000 0.00000 0.00000 2.59648 R5 1.82652 0.00000 0.00000 -0.00000 -0.00000 1.82652 R6 2.65754 0.00000 0.00000 -0.00000 -0.00000 2.65754 R7 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R8 2.49474 0.00000 0.00000 0.00000 0.00000 2.49474 R9 2.55210 -0.00000 0.00000 0.00000 0.00000 2.55210 R10 2.49432 -0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.54307 -0.00000 0.00000 0.00000 0.00000 2.54307 R12 2.72197 0.00000 0.00000 0.00000 0.00000 2.72197 R13 2.53623 -0.00000 0.00000 -0.00000 -0.00000 2.53623 R14 2.52402 0.00000 0.00000 0.00000 0.00000 2.52402 R15 2.19596 -0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04429 0.00000 0.00000 -0.00000 -0.00000 2.04429 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92608 -0.00000 0.00000 -0.00000 -0.00000 2.92608 R19 2.05568 0.00000 0.00000 -0.00000 -0.00000 2.05568 R20 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R21 2.95060 -0.00000 0.00000 0.00000 0.00000 2.95060 R22 2.79279 0.00000 0.00000 -0.00000 -0.00000 2.79279 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63744 0.00000 0.00000 0.00000 0.00000 2.63744 R25 2.62005 0.00000 0.00000 -0.00000 -0.00000 2.62005 R26 2.04789 0.00000 0.00000 0.00000 0.00000 2.04789 R27 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R28 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R29 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 R30 2.58859 -0.00000 0.00000 -0.00000 -0.00000 2.58859 R31 2.60872 0.00000 0.00000 0.00000 0.00000 2.60872 R32 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R33 2.65805 0.00000 0.00000 0.00000 0.00000 2.65805 R34 2.04445 0.00000 0.00000 0.00000 0.00000 2.04445 R35 2.77887 -0.00000 0.00000 0.00000 0.00000 2.77887 R36 2.64726 0.00000 0.00000 -0.00000 -0.00000 2.64726 R37 2.64885 -0.00000 0.00000 0.00000 0.00000 2.64885 R38 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R39 2.04925 0.00000 0.00000 -0.00000 -0.00000 2.04924 R40 2.64700 0.00000 0.00000 0.00000 0.00000 2.64700 R41 2.04905 0.00000 0.00000 -0.00000 -0.00000 2.04905 R42 2.64870 0.00000 0.00000 0.00000 0.00000 2.64870 R43 2.70163 0.00000 0.00000 -0.00000 -0.00000 2.70163 R44 2.61633 0.00000 0.00000 -0.00000 -0.00000 2.61633 R45 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55441 -0.00000 0.00000 0.00000 0.00000 1.55441 A2 1.90758 -0.00000 0.00000 0.00000 0.00000 1.90758 A3 1.78744 -0.00000 0.00000 0.00000 0.00000 1.78744 A4 1.78574 -0.00000 0.00000 0.00000 0.00000 1.78574 A5 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A6 2.11312 -0.00000 0.00000 -0.00000 -0.00000 2.11312 A7 2.25312 0.00000 0.00000 0.00000 0.00000 2.25312 A8 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A9 2.01029 0.00000 0.00000 -0.00000 -0.00000 2.01029 A10 2.15150 -0.00000 0.00000 0.00000 0.00000 2.15150 A11 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A12 1.92510 -0.00000 0.00000 0.00000 0.00000 1.92510 A13 2.21696 -0.00000 0.00000 0.00000 0.00000 2.21696 A14 2.14112 0.00000 0.00000 -0.00000 -0.00000 2.14112 A15 1.95332 -0.00000 0.00000 -0.00000 -0.00000 1.95332 A16 1.87901 -0.00000 0.00000 -0.00000 -0.00000 1.87901 A17 1.90905 -0.00000 0.00000 0.00000 0.00000 1.90905 A18 1.92259 0.00000 0.00000 0.00000 0.00000 1.92259 A19 1.88529 0.00000 0.00000 0.00000 0.00000 1.88529 A20 1.91458 -0.00000 0.00000 0.00000 0.00000 1.91458 A21 1.83684 -0.00000 0.00000 0.00000 0.00000 1.83684 A22 1.95725 -0.00000 0.00000 0.00000 0.00000 1.95725 A23 1.95677 0.00000 0.00000 0.00000 0.00000 1.95677 A24 1.93413 0.00000 0.00000 0.00000 0.00000 1.93413 A25 1.93467 -0.00000 0.00000 0.00000 0.00000 1.93467 A26 1.84631 -0.00000 0.00000 -0.00000 -0.00000 1.84631 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12934 0.00000 0.00000 -0.00000 -0.00000 2.12934 A29 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 A30 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A31 2.13933 0.00000 0.00000 0.00000 0.00000 2.13933 A32 2.07076 -0.00000 0.00000 -0.00000 -0.00000 2.07075 A33 2.06340 -0.00000 0.00000 -0.00000 -0.00000 2.06340 A34 2.08991 -0.00000 0.00000 0.00000 0.00000 2.08991 A35 2.12882 0.00000 0.00000 -0.00000 -0.00000 2.12882 A36 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A37 2.05835 0.00000 0.00000 -0.00000 -0.00000 2.05835 A38 2.14097 -0.00000 0.00000 -0.00000 -0.00000 2.14097 A39 2.06458 0.00000 0.00000 -0.00000 -0.00000 2.06458 A40 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 A41 2.08441 0.00000 0.00000 -0.00000 -0.00000 2.08441 A42 2.15536 0.00000 0.00000 0.00000 0.00000 2.15536 A43 2.22794 0.00000 0.00000 0.00000 0.00000 2.22794 A44 2.04212 0.00000 0.00000 -0.00000 -0.00000 2.04212 A45 2.01311 -0.00000 0.00000 -0.00000 -0.00000 2.01311 A46 1.96805 0.00000 0.00000 -0.00000 -0.00000 1.96805 A47 2.19033 -0.00000 0.00000 0.00000 0.00000 2.19033 A48 2.12348 -0.00000 0.00000 -0.00000 -0.00000 2.12348 A49 1.95057 -0.00000 0.00000 0.00000 0.00000 1.95057 A50 2.09873 0.00000 0.00000 -0.00000 -0.00000 2.09873 A51 2.23386 -0.00000 0.00000 0.00000 0.00000 2.23386 A52 1.99468 -0.00000 0.00000 -0.00000 -0.00000 1.99468 A53 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A54 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 A55 2.12206 -0.00000 0.00000 0.00000 0.00000 2.12206 A56 2.07956 0.00000 0.00000 -0.00000 -0.00000 2.07956 A57 2.08156 0.00000 0.00000 -0.00000 -0.00000 2.08156 A58 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A59 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A60 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A61 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A62 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A63 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A64 2.09805 -0.00000 0.00000 -0.00000 -0.00000 2.09805 A65 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.09319 -0.00000 0.00000 0.00000 0.00000 2.09319 A67 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A68 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10552 -0.00000 0.00000 0.00000 0.00000 2.10552 A71 2.07964 0.00000 0.00000 -0.00000 -0.00000 2.07964 A72 2.09802 -0.00000 0.00000 -0.00000 -0.00000 2.09802 A73 3.14187 0.00000 0.00000 -0.00000 -0.00000 3.14187 A74 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D2 3.08061 0.00000 0.00000 0.00000 0.00000 3.08061 D3 0.00177 -0.00000 0.00000 0.00000 0.00000 0.00177 D4 3.13761 -0.00000 0.00000 0.00000 0.00000 3.13761 D5 -2.86452 -0.00000 0.00000 0.00000 0.00000 -2.86452 D6 -0.76020 0.00000 0.00000 0.00000 0.00000 -0.76020 D7 1.31396 -0.00000 0.00000 -0.00000 -0.00000 1.31396 D8 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13608 -0.00000 0.00000 0.00000 0.00000 3.13608 D10 -0.00501 0.00000 0.00000 -0.00000 -0.00000 -0.00501 D11 3.13810 -0.00000 0.00000 0.00000 0.00000 3.13810 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10802 0.00000 0.00000 -0.00000 -0.00000 -3.10802 D14 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 D15 -3.13255 -0.00000 0.00000 0.00000 0.00000 -3.13255 D16 0.00642 -0.00000 0.00000 0.00000 0.00000 0.00642 D17 -3.13661 0.00000 0.00000 0.00000 0.00000 -3.13661 D18 3.10581 -0.00000 0.00000 0.00000 0.00000 3.10581 D19 -0.03722 0.00000 0.00000 0.00000 0.00000 -0.03722 D20 1.78162 0.00000 0.00000 0.00000 0.00000 1.78162 D21 -0.33355 0.00000 0.00000 0.00000 0.00000 -0.33355 D22 -2.41295 0.00000 0.00000 0.00000 0.00000 -2.41295 D23 -1.31361 0.00000 0.00000 0.00000 0.00000 -1.31361 D24 2.85440 0.00000 0.00000 0.00000 0.00000 2.85440 D25 0.77500 0.00000 0.00000 0.00000 0.00000 0.77501 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08011 -0.00000 0.00000 -0.00000 -0.00000 -3.08011 D28 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D29 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D30 1.14873 0.00000 0.00000 0.00000 0.00000 1.14873 D31 -0.97073 0.00000 0.00000 0.00000 0.00000 -0.97073 D32 -3.01528 0.00000 0.00000 0.00000 0.00000 -3.01528 D33 -3.04467 -0.00000 0.00000 0.00000 0.00000 -3.04467 D34 1.11906 -0.00000 0.00000 0.00000 0.00000 1.11906 D35 -0.92549 -0.00000 0.00000 0.00000 0.00000 -0.92549 D36 -0.95378 -0.00000 0.00000 0.00000 0.00000 -0.95378 D37 -3.07324 0.00000 0.00000 0.00000 0.00000 -3.07324 D38 1.16540 0.00000 0.00000 0.00000 0.00000 1.16540 D39 -0.04172 -0.00000 0.00000 0.00000 0.00000 -0.04172 D40 -3.12775 -0.00000 0.00000 0.00000 0.00000 -3.12775 D41 2.00526 0.00000 0.00000 0.00000 0.00000 2.00526 D42 -1.08077 -0.00000 0.00000 0.00000 0.00000 -1.08077 D43 -2.17988 -0.00000 0.00000 0.00000 0.00000 -2.17987 D44 1.01728 -0.00000 0.00000 0.00000 0.00000 1.01728 D45 0.10115 -0.00000 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0.00000 -0.00000 -0.00000 -3.10809 D64 0.08438 0.00000 0.00000 0.00000 0.00000 0.08438 D65 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D66 -3.00685 0.00000 0.00000 0.00000 0.00000 -3.00685 D67 -0.03627 -0.00000 0.00000 -0.00000 -0.00000 -0.03627 D68 3.05192 -0.00000 0.00000 -0.00000 -0.00000 3.05192 D69 3.06344 -0.00000 0.00000 0.00000 0.00000 3.06344 D70 -0.04037 -0.00000 0.00000 0.00000 0.00000 -0.04037 D71 0.08248 -0.00000 0.00000 0.00000 0.00000 0.08248 D72 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11843 D73 -3.06572 -0.00000 0.00000 0.00000 0.00000 -3.06572 D74 0.01655 -0.00000 0.00000 0.00000 0.00000 0.01655 D75 0.00305 0.00000 0.00000 -0.00000 -0.00000 0.00305 D76 3.13494 -0.00000 0.00000 0.00000 0.00000 3.13494 D77 -3.13225 0.00000 0.00000 -0.00000 -0.00000 -3.13225 D78 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D79 -3.09285 -0.00000 0.00000 -0.00003 -0.00003 -3.09288 D80 0.04956 -0.00000 0.00000 -0.00003 -0.00003 0.04953 D81 0.05899 -0.00000 0.00000 -0.00003 -0.00003 0.05896 D82 -3.08178 -0.00000 0.00000 -0.00003 -0.00003 -3.08181 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13517 D87 3.13884 0.00000 0.00000 -0.00000 -0.00000 3.13884 D88 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13673 0.00000 0.00000 0.00000 0.00000 3.13673 D94 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D102 0.00029 0.00000 0.00000 0.00000 0.00000 0.00030 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.474203D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200571 5.357615 7.722627 2 9 0 -0.349285 7.418347 1.467893 3 9 0 2.951190 10.149377 4.814357 4 8 0 2.728587 5.925814 5.047723 5 1 0 1.784036 5.732441 4.979506 6 7 0 5.158696 6.087790 1.633251 7 7 0 4.906166 8.149792 2.526314 8 7 0 4.745486 7.199090 3.471954 9 7 0 1.882073 7.728176 8.746226 10 7 0 -0.104277 9.145844 15.943127 11 6 0 5.152397 7.433128 1.445576 12 6 0 4.894386 5.979840 2.922167 13 6 0 4.413083 7.549080 4.829075 14 6 0 2.912968 7.317261 5.134860 15 6 0 2.013692 8.094608 4.122451 16 6 0 1.193533 7.391190 3.235093 17 6 0 0.434187 8.105902 2.321374 18 6 0 0.418120 9.501367 2.304893 19 6 0 1.256956 10.200106 3.158828 20 6 0 2.044460 9.486397 4.023044 21 6 0 2.561188 7.842535 6.470703 22 6 0 2.205317 7.122091 7.593211 23 6 0 1.769998 5.505040 9.340342 24 6 0 1.643158 6.851892 9.725520 25 6 0 1.271009 7.321207 11.068525 26 6 0 1.071057 6.427686 12.128749 27 6 0 0.717280 6.892783 13.385131 28 6 0 0.559197 8.268427 13.596463 29 6 0 0.758849 9.171302 12.543121 30 6 0 1.111880 8.695866 11.291650 31 6 0 0.193355 8.752275 14.891040 32 1 0 5.340864 7.899653 0.487917 33 1 0 4.803304 5.067392 3.493328 34 1 0 1.167858 6.308440 3.197807 35 1 0 -0.296813 9.996250 1.646913 36 1 0 2.574920 8.920614 6.595638 37 1 0 1.620334 4.621947 9.947140 38 1 0 1.192925 5.359503 11.987022 39 1 0 0.564199 6.196943 14.202504 40 1 0 0.636076 10.235723 12.710582 41 1 0 1.267705 9.385805 10.470055 42 1 0 4.666989 8.597263 4.971196 43 1 0 4.997329 6.932199 5.516098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061875 0.000000 3 F 5.655302 5.436035 0.000000 4 O 2.785097 4.951377 4.235857 0.000000 5 H 2.799769 4.441257 4.571525 0.966552 0.000000 6 N 6.809123 5.668825 5.611506 4.194077 4.765713 7 N 6.489851 5.410640 3.613227 4.005674 4.648594 8 N 5.285437 5.479144 3.704826 2.858699 3.632349 9 N 2.601684 7.618994 4.739706 4.200478 4.263889 10 N 9.340216 14.580009 11.584148 11.709123 11.636926 11 C 7.240331 5.501747 4.855101 4.595901 5.169802 12 C 5.539695 5.628525 4.974076 3.035060 3.737395 13 C 4.250925 5.830504 2.983101 2.349536 3.199170 14 C 3.323291 4.909089 2.850449 1.406312 1.951993 15 C 4.526292 3.617688 2.362141 2.463913 2.523315 16 C 5.028669 2.346065 3.631945 2.790939 2.478532 17 C 6.312427 1.347215 4.089750 4.177323 3.810653 18 C 7.049798 2.372435 3.624054 5.064183 4.819137 19 C 6.720743 3.630076 2.369342 4.899305 4.853114 20 C 5.546001 4.066404 1.374000 3.767724 3.882632 21 C 2.805742 5.803352 2.866548 2.393055 2.698172 22 C 1.769223 6.643288 4.176459 2.860839 2.989994 23 C 1.680514 8.374219 6.591632 4.418430 4.366783 24 C 2.560304 8.513466 6.058372 4.890559 4.878286 25 C 3.989338 9.736884 7.066552 6.349938 6.313757 26 C 4.672769 10.800585 8.419395 7.289734 7.218267 27 C 6.051516 11.976408 9.436839 8.630919 8.552128 28 C 6.757876 12.192218 9.294352 9.125516 9.065506 29 C 6.313472 11.267718 8.093008 8.402026 8.371681 30 C 5.006706 10.013654 6.888474 7.019513 7.005487 31 C 8.181612 13.500174 10.540260 10.550222 10.482756 32 H 8.286400 5.793945 5.430459 5.613542 6.125537 33 H 4.974477 6.014860 5.567945 2.730839 3.430305 34 H 4.737569 2.554646 4.532803 2.450402 1.971270 35 H 8.041652 2.584644 4.539347 6.106308 5.797946 36 H 3.755690 6.091104 2.196451 3.374682 3.660851 37 H 2.413781 9.143133 7.659577 5.189661 5.092875 38 H 4.381828 10.829096 8.802357 7.129715 7.042285 39 H 6.735800 12.825623 10.462158 9.411063 9.314905 40 H 7.150054 11.632136 8.229069 9.037329 9.020360 41 H 4.964365 9.355451 5.950132 6.596013 6.615118 42 H 4.914154 6.231049 2.318970 3.301498 4.064319 43 H 3.894861 6.723881 3.876771 2.525742 3.471686 6 7 8 9 10 6 N 0.000000 7 N 2.261235 0.000000 8 N 2.187820 1.350513 0.000000 9 N 8.001346 6.928939 6.024700 0.000000 10 N 15.550664 14.356445 13.521842 7.599392 0.000000 11 C 1.358379 1.319937 2.080038 8.005096 15.515960 12 C 1.320158 2.205794 1.345737 6.786042 14.302294 13 C 3.592297 2.430369 1.440404 4.667136 12.102824 14 C 4.337759 3.386805 2.477366 3.778037 11.369527 15 C 4.484917 3.304104 2.947507 4.640138 12.054844 16 C 4.470712 3.855060 3.565021 5.564192 12.894078 17 C 5.183365 4.476887 4.553399 6.596800 13.672000 18 C 5.880193 4.692370 5.038710 6.839454 13.652865 19 C 5.870443 4.233272 4.612373 6.141679 12.899718 20 C 5.192312 3.495150 3.582041 5.042435 12.116989 21 C 5.764297 4.599079 3.765325 2.377452 9.926235 22 C 6.731519 5.833026 4.841813 1.342113 8.896679 23 C 8.439320 7.953693 6.794212 2.303882 7.769501 24 C 8.855940 8.010014 6.989426 1.335654 6.853786 25 C 10.279096 9.320422 8.354328 2.435589 5.383536 26 C 11.268532 10.482388 9.435921 3.713554 4.829004 27 C 12.588919 11.706440 10.704735 4.855314 3.506363 28 C 13.001116 11.893628 11.007914 5.056350 2.591697 29 C 12.161084 10.889450 10.102919 4.214339 3.507945 30 C 10.791824 9.566918 8.751633 2.829984 4.828846 31 C 14.405661 13.246132 12.390715 6.454401 1.162054 32 H 2.151237 2.099189 3.122457 8.955015 16.433687 33 H 2.151140 3.232164 2.132589 6.573150 13.989840 34 H 4.292239 4.220951 3.697004 5.771543 13.119161 35 H 6.711097 5.590505 6.048112 7.764788 14.322779 36 H 6.271051 4.752712 4.175214 2.554794 9.726478 37 H 9.153658 8.849352 7.637819 3.340563 7.706608 38 H 11.111180 10.539395 9.408036 4.072873 5.627600 39 H 13.383103 12.609508 11.559938 5.818285 3.488932 40 H 12.663597 11.238509 10.557492 4.853495 3.490746 41 H 10.203226 8.824349 8.114807 2.469163 5.647516 42 H 4.204891 2.496975 2.051531 4.770945 11.977028 43 H 3.976879 3.229496 2.076820 4.557645 11.817341 11 12 13 14 15 11 C 0.000000 12 C 2.087806 0.000000 13 C 3.465270 2.516042 0.000000 14 C 4.317323 3.257410 1.548414 0.000000 15 C 4.177880 3.769790 2.560076 1.561389 0.000000 16 C 4.344736 3.973177 3.595998 2.563403 1.398164 17 C 4.845735 4.977395 4.736056 3.831711 2.395588 18 C 5.237310 5.728798 5.112988 4.359277 2.797917 19 C 5.076008 5.576517 4.447336 3.867541 2.436051 20 C 4.529738 4.650801 3.164373 2.587584 1.395675 21 C 5.668675 4.637408 2.492102 1.477883 2.424371 22 C 6.824620 5.509490 3.563284 2.565610 3.609526 23 C 8.802583 7.154034 5.613869 4.719810 5.830234 24 C 9.011663 7.590558 5.668662 4.785724 5.751176 25 C 10.376841 9.016167 6.989655 6.156657 7.028347 26 C 11.480350 9.978956 8.106288 7.286870 8.232132 27 C 12.748146 11.302889 9.343221 8.547995 9.429863 28 C 13.016884 11.746152 9.604009 8.834234 9.586588 29 C 12.061509 10.947641 8.688586 7.934736 8.581467 30 C 10.717531 9.577703 7.346968 6.561291 7.250668 31 C 14.391412 13.154467 10.977109 10.229302 10.941145 32 H 1.081793 3.132187 4.453014 5.275218 4.931320 33 H 3.148310 1.080316 2.845218 3.365992 4.164344 34 H 4.495752 3.751129 3.838191 2.795587 2.181925 35 H 6.025282 6.686282 6.188531 5.444763 3.883679 36 H 5.948037 5.246186 2.894943 2.195197 2.667193 37 H 9.625736 7.868515 6.523966 5.665127 6.792724 38 H 11.449865 9.811076 8.148611 7.330995 8.366954 39 H 13.613189 12.084853 10.222688 9.433664 10.359036 40 H 12.456004 11.491684 9.143412 8.431680 8.957577 41 H 10.017235 9.040134 6.714731 5.953996 6.520411 42 H 3.744440 3.331836 1.087821 2.177562 2.830726 43 H 4.104159 2.765152 1.092651 2.153642 3.492210 16 17 18 19 20 16 C 0.000000 17 C 1.386471 0.000000 18 C 2.432978 1.395654 0.000000 19 C 2.810667 2.400826 1.386033 0.000000 20 C 2.394752 2.719270 2.365851 1.369822 0.000000 21 C 3.541661 4.670163 4.969752 4.269388 2.993380 22 C 4.482110 5.647747 6.068058 5.480631 4.285080 23 C 6.415913 7.603603 8.203398 7.779330 6.648322 24 C 6.528296 7.606283 7.974092 7.381134 6.294434 25 C 7.834127 8.822056 9.070929 8.417337 7.411145 26 C 8.946533 9.970287 10.314164 9.732687 8.718124 27 C 10.173421 11.133666 11.387093 10.761362 9.804944 28 C 10.417769 11.276953 11.359559 10.637785 9.764210 29 C 9.486682 10.282246 10.249212 9.453650 8.622284 30 C 8.161921 9.015164 9.049416 8.272036 7.370704 31 C 11.777691 12.588578 12.610422 11.868962 11.048930 32 H 5.000586 5.242097 5.486373 5.394826 5.087353 33 H 4.300833 5.449330 6.348412 6.247657 5.236356 34 H 1.083695 2.130088 3.399144 3.892880 3.398361 35 H 3.395554 2.136042 1.090402 2.177531 3.374538 36 H 3.942161 4.849312 4.837308 3.896895 2.686957 37 H 7.273406 8.467419 9.146474 8.793695 7.677087 38 H 8.984654 10.076861 10.559307 10.068393 9.010067 39 H 11.050176 12.034213 12.348834 11.767243 10.799680 40 H 9.908936 10.607193 10.433846 9.571978 8.832799 41 H 7.505242 8.290591 8.210056 7.356442 6.494414 42 H 4.066148 5.017928 5.097005 4.181161 2.926979 43 H 4.458981 5.692636 6.154804 5.497847 4.180021 21 22 23 24 25 21 C 0.000000 22 C 1.380474 0.000000 23 C 3.784798 2.420088 0.000000 24 C 3.523917 2.221660 1.406578 0.000000 25 C 4.803781 3.604217 2.556183 1.470514 0.000000 26 C 6.019616 4.726505 3.019107 2.506543 1.400870 27 C 7.218819 5.984411 4.403904 3.775139 2.420089 28 C 7.413893 6.329520 5.216983 4.262128 2.791840 29 C 6.472118 5.549156 4.972091 3.755068 2.420659 30 C 5.105899 4.165432 3.797644 2.476946 1.401711 31 C 8.794108 7.743629 6.621223 5.691746 4.221483 32 H 6.597240 7.805220 9.841274 10.005206 11.351104 33 H 4.646855 5.270708 6.601519 7.211878 8.656812 34 H 3.873844 4.588892 6.224047 6.567518 7.936280 35 H 6.006297 7.062570 9.145027 8.883376 9.918704 36 H 1.085381 2.089603 4.455047 3.865741 4.925952 37 H 4.831461 3.483376 1.081876 2.241047 2.943729 38 H 6.202207 4.841201 2.712768 2.746693 2.167491 39 H 8.153324 6.872549 5.057005 4.651505 3.403730 40 H 6.954818 6.192310 5.918079 4.623323 3.404980 41 H 4.477677 3.778855 4.072946 2.667585 2.149591 42 H 2.693052 3.887277 6.086365 5.898599 7.094957 43 H 2.770336 3.485081 5.203585 5.382950 6.698226 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.409255 1.400731 0.000000 29 C 2.792240 2.429477 1.401632 0.000000 30 C 2.418066 2.790964 2.408386 1.384503 0.000000 31 C 3.715417 2.449483 1.429643 2.451141 3.715168 32 H 12.486269 13.737884 13.958306 12.959162 11.629226 33 H 9.505291 10.857045 11.416322 10.728394 9.359822 34 H 8.932263 10.214013 10.599248 9.782543 8.438794 35 H 11.156818 12.183828 12.104125 10.978265 9.833431 36 H 6.252328 7.325308 7.314372 6.223625 4.923772 37 H 2.884756 4.218055 5.266915 5.308287 4.320076 38 H 1.084414 2.128825 3.384339 3.876529 3.409022 39 H 2.147233 1.084309 2.158323 3.411489 3.875261 40 H 3.876710 3.411284 2.158923 1.084485 2.147304 41 H 3.397117 3.875022 3.394841 2.145355 1.084120 42 H 8.298696 9.449855 9.559148 8.540323 7.252355 43 H 7.706964 8.957793 9.315300 8.506312 7.180824 31 32 33 34 35 31 C 0.000000 32 H 15.319065 0.000000 33 H 12.835024 4.164513 0.000000 34 H 11.985561 5.223930 3.852792 0.000000 35 H 13.311447 6.125552 7.328989 4.260337 0.000000 36 H 8.632142 6.782113 5.425619 4.510935 5.821831 37 H 6.598335 10.680009 7.209813 6.971549 10.072355 38 H 4.576392 12.485478 9.233797 8.840329 11.429636 39 H 2.672327 14.622094 11.572915 11.021806 13.146062 40 H 2.674139 13.303600 11.359366 10.305301 11.105512 41 H 4.593550 10.883122 8.934420 7.897198 8.981547 42 H 10.883048 4.586999 3.829186 4.541755 6.135743 43 H 10.690200 5.131918 2.758034 4.519779 7.237882 36 37 38 39 40 36 H 0.000000 37 H 5.533746 0.000000 38 H 6.607453 2.210834 0.000000 39 H 8.326211 4.658772 2.450503 0.000000 40 H 6.548371 6.334024 4.960961 4.306128 0.000000 41 H 4.115376 4.805427 4.303241 4.959329 2.478160 42 H 2.668355 7.060118 8.471954 10.383230 8.878677 43 H 3.314705 6.031210 7.669401 9.779923 9.038495 41 42 43 41 H 0.000000 42 H 6.512632 0.000000 43 H 6.668730 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167684 0.0585068 0.0553834 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6497551767 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= 0.000030 -0.000017 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1697 178. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3182 1089. Error on total polarization charges = 0.01019 SCF Done: E(RPBE1PBE) = -1753.10334361 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 0.000000111 0.000000065 0.000000152 2 9 -0.000001520 -0.000000263 0.000000703 3 9 -0.000000455 -0.000000233 -0.000000447 4 8 -0.000000562 -0.000000186 -0.000000046 5 1 -0.000000698 -0.000000120 0.000000255 6 7 -0.000001588 -0.000000604 -0.000000744 7 7 -0.000001122 -0.000000463 -0.000000791 8 7 -0.000001030 -0.000000460 -0.000000764 9 7 0.000000531 0.000000147 0.000000062 10 7 0.000002623 0.000000825 0.000000486 11 6 -0.000001567 -0.000000602 -0.000000778 12 6 -0.000001146 -0.000000459 -0.000000593 13 6 -0.000000629 -0.000000304 -0.000000567 14 6 -0.000000525 -0.000000160 -0.000000202 15 6 -0.000000691 -0.000000273 0.000000091 16 6 -0.000001067 -0.000000229 0.000000256 17 6 -0.000001247 -0.000000235 0.000000465 18 6 -0.000001178 -0.000000326 0.000000307 19 6 -0.000000898 -0.000000182 0.000000059 20 6 -0.000000653 -0.000000167 -0.000000095 21 6 -0.000000120 -0.000000063 -0.000000153 22 6 0.000000157 0.000000077 0.000000045 23 6 0.000000529 0.000000199 0.000000267 24 6 0.000000722 0.000000271 0.000000239 25 6 0.000001166 0.000000385 0.000000239 26 6 0.000001392 0.000000487 0.000000393 27 6 0.000001782 0.000000623 0.000000438 28 6 0.000001916 0.000000604 0.000000354 29 6 0.000001650 0.000000490 0.000000293 30 6 0.000001286 0.000000382 0.000000203 31 6 0.000002280 0.000000760 0.000000509 32 1 -0.000001771 -0.000000692 -0.000000921 33 1 -0.000001108 -0.000000428 -0.000000551 34 1 -0.000001121 -0.000000239 0.000000367 35 1 -0.000001343 -0.000000244 0.000000498 36 1 -0.000000008 -0.000000054 -0.000000203 37 1 0.000000673 0.000000270 0.000000394 38 1 0.000001299 0.000000435 0.000000428 39 1 0.000001956 0.000000655 0.000000566 40 1 0.000001768 0.000000543 0.000000223 41 1 0.000001095 0.000000334 0.000000102 42 1 -0.000000484 -0.000000286 -0.000000786 43 1 -0.000000404 -0.000000278 -0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002623 RMS 0.000000789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000018 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 36 DE= 1.82D-11 DEPred=-1.47D-12 R=-1.23D+01 Trust test=-1.23D+01 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00263 0.00481 0.00524 0.00704 Eigenvalues --- 0.01159 0.01491 0.01537 0.01708 0.01797 Eigenvalues --- 0.01846 0.01885 0.01926 0.02070 0.02076 Eigenvalues --- 0.02083 0.02122 0.02138 0.02144 0.02178 Eigenvalues --- 0.02180 0.02185 0.02210 0.02216 0.02245 Eigenvalues --- 0.02303 0.02390 0.02429 0.02472 0.02505 Eigenvalues --- 0.02536 0.03742 0.04816 0.05001 0.05505 Eigenvalues --- 0.05722 0.06368 0.06719 0.07184 0.07431 Eigenvalues --- 0.07659 0.08499 0.09391 0.11330 0.12764 Eigenvalues --- 0.14846 0.15723 0.15849 0.15920 0.15981 Eigenvalues --- 0.16001 0.16006 0.16013 0.16035 0.16089 Eigenvalues --- 0.16170 0.16432 0.18898 0.21758 0.22048 Eigenvalues --- 0.22583 0.23024 0.23151 0.23712 0.23828 Eigenvalues --- 0.23888 0.23988 0.24236 0.24856 0.24941 Eigenvalues --- 0.25095 0.25163 0.25695 0.25859 0.26282 Eigenvalues --- 0.27651 0.28379 0.32048 0.32948 0.34373 Eigenvalues --- 0.34424 0.34830 0.34984 0.35258 0.35326 Eigenvalues --- 0.35367 0.35391 0.35448 0.35539 0.35792 Eigenvalues --- 0.35870 0.35905 0.36533 0.37290 0.40030 Eigenvalues --- 0.40570 0.40889 0.41304 0.41904 0.42499 Eigenvalues --- 0.43197 0.44472 0.45253 0.45803 0.46063 Eigenvalues --- 0.46638 0.46760 0.46846 0.47432 0.48649 Eigenvalues --- 0.49216 0.50405 0.51687 0.52387 0.52430 Eigenvalues --- 0.53524 0.54400 0.54660 0.56154 0.57656 Eigenvalues --- 0.59908 0.65472 1.27110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.04140559D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.41115628D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34335 -0.00000 0.00000 0.00000 0.00000 3.34335 R2 3.17571 0.00000 0.00000 -0.00000 -0.00000 3.17571 R3 2.54587 -0.00000 0.00000 0.00000 0.00000 2.54587 R4 2.59648 -0.00000 0.00000 0.00000 0.00000 2.59648 R5 1.82652 0.00000 0.00000 0.00000 0.00000 1.82652 R6 2.65754 0.00000 0.00000 0.00000 0.00000 2.65754 R7 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R8 2.49474 -0.00000 0.00000 -0.00000 -0.00000 2.49474 R9 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R10 2.49432 -0.00000 0.00000 -0.00000 -0.00000 2.49432 R11 2.54307 -0.00000 0.00000 0.00000 0.00000 2.54307 R12 2.72197 0.00000 0.00000 -0.00000 -0.00000 2.72197 R13 2.53623 -0.00000 0.00000 0.00000 0.00000 2.53623 R14 2.52402 -0.00000 0.00000 -0.00000 -0.00000 2.52402 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04429 0.00000 0.00000 0.00000 0.00000 2.04429 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92608 -0.00000 0.00000 0.00000 0.00000 2.92608 R19 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R20 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R21 2.95060 -0.00000 0.00000 -0.00000 -0.00000 2.95060 R22 2.79279 -0.00000 0.00000 0.00000 0.00000 2.79280 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63744 0.00000 0.00000 -0.00000 -0.00000 2.63744 R25 2.62005 0.00000 0.00000 0.00000 0.00000 2.62005 R26 2.04789 0.00000 0.00000 -0.00000 -0.00000 2.04789 R27 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R28 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R29 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R30 2.58859 0.00000 0.00000 0.00000 0.00000 2.58859 R31 2.60872 -0.00000 0.00000 -0.00000 -0.00000 2.60872 R32 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R33 2.65805 0.00000 0.00000 -0.00000 -0.00000 2.65805 R34 2.04445 0.00000 0.00000 -0.00000 -0.00000 2.04445 R35 2.77887 -0.00000 0.00000 -0.00000 -0.00000 2.77887 R36 2.64726 -0.00000 0.00000 -0.00000 -0.00000 2.64726 R37 2.64885 -0.00000 0.00000 -0.00000 -0.00000 2.64885 R38 2.61846 -0.00000 0.00000 0.00000 0.00000 2.61846 R39 2.04924 0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64700 -0.00000 0.00000 0.00000 0.00000 2.64700 R41 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R42 2.64870 -0.00000 0.00000 -0.00000 -0.00000 2.64870 R43 2.70163 0.00000 0.00000 0.00000 0.00000 2.70163 R44 2.61633 0.00000 0.00000 0.00000 0.00000 2.61633 R45 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55441 -0.00000 0.00000 -0.00000 -0.00000 1.55441 A2 1.90758 -0.00000 0.00000 -0.00000 -0.00000 1.90758 A3 1.78744 -0.00000 0.00000 -0.00000 -0.00000 1.78744 A4 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A5 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A6 2.11312 -0.00000 0.00000 -0.00000 -0.00000 2.11312 A7 2.25312 -0.00000 0.00000 -0.00000 -0.00000 2.25312 A8 1.95702 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A9 2.01029 0.00000 0.00000 0.00000 0.00000 2.01029 A10 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A11 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A12 1.92510 -0.00000 0.00000 -0.00000 -0.00000 1.92510 A13 2.21696 -0.00000 0.00000 -0.00000 -0.00000 2.21696 A14 2.14112 0.00000 0.00000 0.00000 0.00000 2.14112 A15 1.95332 0.00000 0.00000 0.00000 0.00000 1.95332 A16 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A17 1.90905 -0.00000 0.00000 -0.00000 -0.00000 1.90905 A18 1.92259 0.00000 0.00000 -0.00000 -0.00000 1.92259 A19 1.88529 0.00000 0.00000 0.00000 0.00000 1.88529 A20 1.91458 0.00000 0.00000 0.00000 0.00000 1.91458 A21 1.83684 -0.00000 0.00000 -0.00000 -0.00000 1.83684 A22 1.95725 0.00000 0.00000 -0.00000 -0.00000 1.95725 A23 1.95677 0.00000 0.00000 -0.00000 -0.00000 1.95677 A24 1.93413 0.00000 0.00000 -0.00000 -0.00000 1.93413 A25 1.93467 -0.00000 0.00000 -0.00000 -0.00000 1.93467 A26 1.84631 -0.00000 0.00000 0.00000 0.00000 1.84631 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12934 -0.00000 0.00000 0.00000 0.00000 2.12934 A29 2.05944 -0.00000 0.00000 0.00000 0.00000 2.05944 A30 2.07166 -0.00000 0.00000 0.00000 0.00000 2.07166 A31 2.13933 0.00000 0.00000 -0.00000 -0.00000 2.13933 A32 2.07075 -0.00000 0.00000 0.00000 0.00000 2.07076 A33 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 A34 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A35 2.12882 0.00000 0.00000 0.00000 0.00000 2.12882 A36 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A37 2.05835 0.00000 0.00000 0.00000 0.00000 2.05835 A38 2.14097 -0.00000 0.00000 0.00000 0.00000 2.14097 A39 2.06458 -0.00000 0.00000 0.00000 0.00000 2.06458 A40 2.04283 -0.00000 0.00000 0.00000 0.00000 2.04283 A41 2.08441 -0.00000 0.00000 0.00000 0.00000 2.08441 A42 2.15536 0.00000 0.00000 -0.00000 -0.00000 2.15536 A43 2.22794 -0.00000 0.00000 -0.00000 -0.00000 2.22794 A44 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A45 2.01311 -0.00000 0.00000 0.00000 0.00000 2.01311 A46 1.96805 0.00000 0.00000 0.00000 0.00000 1.96805 A47 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 A48 2.12348 0.00000 0.00000 0.00000 0.00000 2.12348 A49 1.95057 -0.00000 0.00000 -0.00000 -0.00000 1.95057 A50 2.09873 0.00000 0.00000 0.00000 0.00000 2.09874 A51 2.23386 -0.00000 0.00000 -0.00000 -0.00000 2.23386 A52 1.99468 0.00000 0.00000 0.00000 0.00000 1.99468 A53 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A54 2.18770 -0.00000 0.00000 -0.00000 -0.00000 2.18770 A55 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A56 2.07956 0.00000 0.00000 0.00000 0.00000 2.07956 A57 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A58 2.10434 -0.00000 0.00000 -0.00000 -0.00000 2.10434 A59 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A60 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A61 2.08893 0.00000 0.00000 -0.00000 -0.00000 2.08893 A62 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A63 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A64 2.09805 -0.00000 0.00000 0.00000 0.00000 2.09805 A65 2.09195 0.00000 0.00000 -0.00000 -0.00000 2.09195 A66 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A67 2.08796 0.00000 0.00000 -0.00000 -0.00000 2.08796 A68 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10552 -0.00000 0.00000 -0.00000 -0.00000 2.10552 A71 2.07964 0.00000 0.00000 0.00000 0.00000 2.07964 A72 2.09802 0.00000 0.00000 0.00000 0.00000 2.09802 A73 3.14187 -0.00000 0.00000 0.00000 0.00000 3.14187 A74 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D2 3.08061 -0.00000 0.00000 -0.00000 -0.00000 3.08061 D3 0.00177 0.00000 0.00000 -0.00000 -0.00000 0.00177 D4 3.13761 0.00000 0.00000 -0.00001 -0.00001 3.13761 D5 -2.86452 -0.00000 0.00000 -0.00001 -0.00001 -2.86453 D6 -0.76020 0.00000 0.00000 -0.00001 -0.00001 -0.76021 D7 1.31396 -0.00000 0.00000 -0.00000 -0.00000 1.31396 D8 0.00211 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0.00000 0.00000 0.00912 D27 -3.08011 0.00000 0.00000 0.00001 0.00001 -3.08010 D28 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D29 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D30 1.14873 -0.00000 0.00000 -0.00000 -0.00000 1.14873 D31 -0.97073 -0.00000 0.00000 0.00000 0.00000 -0.97072 D32 -3.01528 -0.00000 0.00000 -0.00000 -0.00000 -3.01528 D33 -3.04467 -0.00000 0.00000 -0.00000 -0.00000 -3.04467 D34 1.11906 -0.00000 0.00000 -0.00000 -0.00000 1.11906 D35 -0.92549 0.00000 0.00000 -0.00000 -0.00000 -0.92549 D36 -0.95378 0.00000 0.00000 -0.00000 -0.00000 -0.95378 D37 -3.07324 -0.00000 0.00000 -0.00000 -0.00000 -3.07324 D38 1.16540 0.00000 0.00000 -0.00000 -0.00000 1.16539 D39 -0.04172 0.00000 0.00000 -0.00000 -0.00000 -0.04173 D40 -3.12775 0.00000 0.00000 -0.00000 -0.00000 -3.12775 D41 2.00526 -0.00000 0.00000 -0.00001 -0.00001 2.00525 D42 -1.08077 0.00000 0.00000 -0.00000 -0.00000 -1.08078 D43 -2.17987 -0.00000 0.00000 -0.00001 -0.00001 -2.17988 D44 1.01728 -0.00000 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-3.13884 D63 -3.10809 0.00000 0.00000 0.00000 0.00000 -3.10809 D64 0.08438 0.00000 0.00000 -0.00000 -0.00000 0.08438 D65 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D66 -3.00685 0.00000 0.00000 -0.00000 -0.00000 -3.00686 D67 -0.03627 0.00000 0.00000 0.00000 0.00000 -0.03627 D68 3.05192 -0.00000 0.00000 0.00000 0.00000 3.05192 D69 3.06344 -0.00000 0.00000 0.00000 0.00000 3.06344 D70 -0.04037 -0.00000 0.00000 -0.00000 -0.00000 -0.04037 D71 0.08248 0.00000 0.00000 -0.00001 -0.00001 0.08247 D72 -3.11843 -0.00000 0.00000 -0.00001 -0.00001 -3.11844 D73 -3.06572 0.00000 0.00000 -0.00000 -0.00000 -3.06572 D74 0.01655 0.00000 0.00000 -0.00000 -0.00000 0.01655 D75 0.00305 -0.00000 0.00000 0.00000 0.00000 0.00305 D76 3.13494 0.00000 0.00000 0.00000 0.00000 3.13494 D77 -3.13225 -0.00000 0.00000 0.00001 0.00001 -3.13224 D78 -0.00036 0.00000 0.00000 0.00001 0.00001 -0.00035 D79 -3.09288 0.00000 0.00000 0.00007 0.00007 -3.09281 D80 0.04953 0.00000 0.00000 0.00007 0.00007 0.04960 D81 0.05896 0.00000 0.00000 0.00008 0.00008 0.05904 D82 -3.08181 0.00000 0.00000 0.00007 0.00007 -3.08174 D83 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13517 0.00000 0.00000 0.00001 0.00001 -3.13516 D87 3.13884 -0.00000 0.00000 0.00000 0.00000 3.13884 D88 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13673 -0.00000 0.00000 -0.00001 -0.00001 3.13673 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D102 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000313 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-7.977465D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200538 5.357617 7.722621 2 9 0 -0.349258 7.418381 1.467853 3 9 0 2.951196 10.149379 4.814363 4 8 0 2.728555 5.925818 5.047719 5 1 0 1.784002 5.732454 4.979499 6 7 0 5.158695 6.087768 1.633269 7 7 0 4.906178 8.149773 2.526330 8 7 0 4.745480 7.199072 3.471968 9 7 0 1.882058 7.728179 8.746225 10 7 0 -0.104247 9.145832 15.943143 11 6 0 5.152411 7.433106 1.445593 12 6 0 4.894373 5.979821 2.922182 13 6 0 4.413068 7.549066 4.829086 14 6 0 2.912949 7.317262 5.134858 15 6 0 2.013691 8.094618 4.122441 16 6 0 1.193538 7.391208 3.235071 17 6 0 0.434208 8.105928 2.321345 18 6 0 0.418153 9.501393 2.304866 19 6 0 1.256983 10.200124 3.158812 20 6 0 2.044471 9.486408 4.023037 21 6 0 2.561167 7.842538 6.470700 22 6 0 2.205293 7.122095 7.593208 23 6 0 1.769974 5.505042 9.340338 24 6 0 1.643146 6.851895 9.725520 25 6 0 1.271007 7.321208 11.068527 26 6 0 1.071144 6.427690 12.128771 27 6 0 0.717376 6.892783 13.385157 28 6 0 0.559211 8.268421 13.596472 29 6 0 0.758776 9.171292 12.543111 30 6 0 1.111799 8.695860 11.291637 31 6 0 0.193378 8.752265 14.891053 32 1 0 5.340890 7.899629 0.487936 33 1 0 4.803278 5.067374 3.493343 34 1 0 1.167855 6.308459 3.197783 35 1 0 -0.296767 9.996284 1.646877 36 1 0 2.574903 8.920617 6.595637 37 1 0 1.620303 4.621950 9.947136 38 1 0 1.193082 5.359513 11.987057 39 1 0 0.564365 6.196946 14.202546 40 1 0 0.635940 10.235708 12.710560 41 1 0 1.267556 9.385796 10.470026 42 1 0 4.666983 8.597247 4.971209 43 1 0 4.997303 6.932180 5.516114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061893 0.000000 3 F 5.655301 5.436035 0.000000 4 O 2.785095 4.951375 4.235858 0.000000 5 H 2.799772 4.441262 4.571525 0.966553 0.000000 6 N 6.809113 5.668814 5.611514 4.194077 4.765717 7 N 6.489843 5.410630 3.613236 4.005674 4.648597 8 N 5.285427 5.479136 3.704833 2.858699 3.632351 9 N 2.601684 7.619019 4.739705 4.200478 4.263891 10 N 9.340214 14.580060 11.584153 11.709122 11.636930 11 C 7.240323 5.501734 4.855110 4.595900 5.169805 12 C 5.539683 5.628517 4.974082 3.035060 3.737399 13 C 4.250915 5.830500 2.983105 2.349536 3.199171 14 C 3.323290 4.909089 2.850449 1.406312 1.951993 15 C 4.526299 3.617688 2.362141 2.463912 2.523317 16 C 5.028682 2.346065 3.631945 2.790938 2.478536 17 C 6.312442 1.347215 4.089750 4.177323 3.810657 18 C 7.049812 2.372435 3.624055 5.064182 4.819140 19 C 6.720753 3.630076 2.369342 4.899304 4.853115 20 C 5.546007 4.066404 1.374000 3.767724 3.882633 21 C 2.805742 5.803358 2.866547 2.393055 2.698171 22 C 1.769223 6.643305 4.176458 2.860839 2.989994 23 C 1.680514 8.374249 6.591631 4.418429 4.366788 24 C 2.560304 8.513498 6.058371 4.890558 4.878289 25 C 3.989337 9.736923 7.066552 6.349937 6.313761 26 C 4.672767 10.800657 8.419390 7.289732 7.218284 27 C 6.051514 11.976482 9.436836 8.630918 8.552143 28 C 6.757874 12.192264 9.294355 9.125515 9.065510 29 C 6.313471 11.267732 8.093016 8.402026 8.371674 30 C 5.006705 10.013660 6.888481 7.019512 7.005478 31 C 8.181610 13.500223 10.540264 10.550221 10.482760 32 H 8.286392 5.793930 5.430468 5.613541 6.125540 33 H 4.974463 6.014854 5.567950 2.730840 3.430309 34 H 4.737583 2.554646 4.532802 2.450400 1.971276 35 H 8.041668 2.584644 4.539347 6.106307 5.797949 36 H 3.755690 6.091109 2.196449 3.374682 3.660848 37 H 2.413782 9.143164 7.659575 5.189661 5.092881 38 H 4.381825 10.829193 8.802347 7.129712 7.042311 39 H 6.735797 12.825717 10.462154 9.411062 9.314927 40 H 7.150054 11.632128 8.229082 9.037329 9.020346 41 H 4.964365 9.355423 5.950145 6.596013 6.615098 42 H 4.914144 6.231044 2.318974 3.301499 4.064319 43 H 3.894844 6.723878 3.876774 2.525743 3.471686 6 7 8 9 10 6 N 0.000000 7 N 2.261235 0.000000 8 N 2.187820 1.350513 0.000000 9 N 8.001340 6.928935 6.024694 0.000000 10 N 15.550653 14.356440 13.521832 7.599393 0.000000 11 C 1.358379 1.319937 2.080038 8.005092 15.515954 12 C 1.320158 2.205794 1.345737 6.786035 14.302281 13 C 3.592297 2.430369 1.440404 4.667127 12.102812 14 C 4.337760 3.386806 2.477366 3.778037 11.369528 15 C 4.484917 3.304103 2.947506 4.640149 12.054863 16 C 4.470705 3.855053 3.565015 5.564209 12.894109 17 C 5.183358 4.476880 4.553393 6.596821 13.672042 18 C 5.880189 4.692366 5.038707 6.839475 13.652910 19 C 5.870443 4.233272 4.612373 6.141694 12.899752 20 C 5.192315 3.495153 3.582043 5.042445 12.117009 21 C 5.764296 4.599079 3.765325 2.377453 9.926237 22 C 6.731514 5.833023 4.841807 1.342114 8.896680 23 C 8.439308 7.953683 6.794199 2.303882 7.769497 24 C 8.855930 8.010006 6.989415 1.335654 6.853785 25 C 10.279086 9.320415 8.354316 2.435590 5.383536 26 C 11.268504 10.482363 9.435890 3.713553 4.829004 27 C 12.588894 11.706418 10.704708 4.855313 3.506364 28 C 13.001105 11.893622 11.007904 5.056350 2.591697 29 C 12.161088 10.889461 10.102925 4.214342 3.507945 30 C 10.791830 9.566929 8.751642 2.829987 4.828846 31 C 14.405650 13.246126 12.390704 6.454402 1.162054 32 H 2.151237 2.099189 3.122457 8.955013 16.433684 33 H 2.151140 3.232164 2.132589 6.573141 13.989823 34 H 4.292227 4.220941 3.696995 5.771560 13.119190 35 H 6.711091 5.590499 6.048108 7.764813 14.322834 36 H 6.271053 4.752715 4.175215 2.554794 9.726482 37 H 9.153646 8.849343 7.637807 3.340563 7.706600 38 H 11.111137 10.539354 9.407989 4.072869 5.627601 39 H 13.383068 12.609476 11.559900 5.818284 3.488932 40 H 12.663613 11.238532 10.557512 4.853499 3.490745 41 H 10.203246 8.824377 8.114834 2.469169 5.647516 42 H 4.204891 2.496975 2.051531 4.770936 11.977016 43 H 3.976879 3.229496 2.076820 4.557630 11.817318 11 12 13 14 15 11 C 0.000000 12 C 2.087806 0.000000 13 C 3.465270 2.516042 0.000000 14 C 4.317323 3.257411 1.548415 0.000000 15 C 4.177879 3.769790 2.560076 1.561389 0.000000 16 C 4.344728 3.973172 3.595995 2.563402 1.398164 17 C 4.845726 4.977390 4.736053 3.831711 2.395588 18 C 5.237305 5.728796 5.112986 4.359277 2.797917 19 C 5.076008 5.576518 4.447336 3.867540 2.436050 20 C 4.529741 4.650804 3.164374 2.587584 1.395674 21 C 5.668675 4.637407 2.492100 1.477884 2.424375 22 C 6.824616 5.509484 3.563277 2.565609 3.609534 23 C 8.802573 7.154020 5.613855 4.719809 5.830244 24 C 9.011655 7.590546 5.668649 4.785723 5.751187 25 C 10.376834 9.016154 6.989642 6.156657 7.028361 26 C 11.480326 9.978925 8.106253 7.286865 8.232154 27 C 12.748124 11.302860 9.343190 8.547992 9.429886 28 C 13.016877 11.746139 9.603996 8.834234 9.586604 29 C 12.061518 10.947644 8.688593 7.934740 8.581475 30 C 10.717540 9.577709 7.346978 6.561296 7.250674 31 C 14.391406 13.154454 10.977097 10.229303 10.941163 32 H 1.081793 3.132187 4.453014 5.275219 4.931318 33 H 3.148310 1.080316 2.845218 3.365993 4.164344 34 H 4.495740 3.751120 3.838185 2.795585 2.181925 35 H 6.025275 6.686278 6.188529 5.444763 3.883680 36 H 5.948040 5.246188 2.894944 2.195198 2.667195 37 H 9.625726 7.868502 6.523954 5.665126 6.792734 38 H 11.449826 9.811029 8.148558 7.330986 8.366982 39 H 13.613158 12.084813 10.222646 9.433659 10.359064 40 H 12.456024 11.491699 9.143433 8.431687 8.957580 41 H 10.017259 9.040155 6.714762 5.954004 6.520406 42 H 3.744440 3.331836 1.087821 2.177562 2.830725 43 H 4.104159 2.765151 1.092651 2.153643 3.492210 16 17 18 19 20 16 C 0.000000 17 C 1.386471 0.000000 18 C 2.432978 1.395654 0.000000 19 C 2.810666 2.400826 1.386033 0.000000 20 C 2.394752 2.719270 2.365851 1.369822 0.000000 21 C 3.541666 4.670169 4.969757 4.269392 2.993382 22 C 4.482123 5.647762 6.068072 5.480641 4.285086 23 C 6.415932 7.603627 8.203421 7.779345 6.648331 24 C 6.528317 7.606309 7.974118 7.381152 6.294444 25 C 7.834152 8.822088 9.070961 8.417360 7.411159 26 C 8.946577 9.970346 10.314222 9.732726 8.718145 27 C 10.173465 11.133726 11.387152 10.761404 9.804966 28 C 10.417797 11.276991 11.359599 10.637815 9.764228 29 C 9.486692 10.282259 10.249227 9.453664 8.622295 30 C 8.161927 9.015170 9.049425 8.272045 7.370711 31 C 11.777721 12.588619 12.610465 11.868995 11.048950 32 H 5.000578 5.242087 5.486367 5.394826 5.087355 33 H 4.300829 5.449327 6.348411 6.247658 5.236358 34 H 1.083695 2.130088 3.399144 3.892880 3.398361 35 H 3.395554 2.136042 1.090402 2.177531 3.374538 36 H 3.942164 4.849316 4.837312 3.896898 2.686958 37 H 7.273426 8.467444 9.146498 8.793711 7.677096 38 H 8.984711 10.076938 10.559380 10.068441 9.010091 39 H 11.050231 12.034288 12.348909 11.767294 10.799707 40 H 9.908934 10.607188 10.433845 9.571982 8.832806 41 H 7.505227 8.290569 8.210036 7.356432 6.494412 42 H 4.066144 5.017924 5.097002 4.181160 2.926979 43 H 4.458979 5.692633 6.154802 5.497847 4.180021 21 22 23 24 25 21 C 0.000000 22 C 1.380474 0.000000 23 C 3.784798 2.420088 0.000000 24 C 3.523916 2.221660 1.406578 0.000000 25 C 4.803781 3.604217 2.556181 1.470514 0.000000 26 C 6.019612 4.726503 3.019106 2.506542 1.400870 27 C 7.218817 5.984410 4.403902 3.775138 2.420088 28 C 7.413894 6.329521 5.216980 4.262128 2.791840 29 C 6.472123 5.549159 4.972088 3.755068 2.420659 30 C 5.105904 4.165435 3.797641 2.476946 1.401711 31 C 8.794110 7.743630 6.621220 5.691746 4.221482 32 H 6.597241 7.805217 9.841265 10.005199 11.351098 33 H 4.646854 5.270701 6.601503 7.211864 8.656796 34 H 3.873849 4.588904 6.224067 6.567539 7.936304 35 H 6.006303 7.062586 9.145054 8.883407 9.918742 36 H 1.085381 2.089603 4.455047 3.865741 4.925953 37 H 4.831461 3.483376 1.081876 2.241046 2.943725 38 H 6.202198 4.841196 2.712767 2.746691 2.167490 39 H 8.153320 6.872546 5.057004 4.651504 3.403730 40 H 6.954826 6.192313 5.918076 4.623323 3.404980 41 H 4.477687 3.778859 4.072943 2.667585 2.149591 42 H 2.693051 3.887270 6.086352 5.898586 7.094943 43 H 2.770334 3.485069 5.203563 5.382928 6.698203 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.409255 1.400731 0.000000 29 C 2.792240 2.429477 1.401632 0.000000 30 C 2.418066 2.790965 2.408386 1.384503 0.000000 31 C 3.715417 2.449483 1.429643 2.451141 3.715168 32 H 12.486248 13.737865 13.958301 12.959172 11.629237 33 H 9.505257 10.857012 11.416305 10.728394 9.359825 34 H 8.932308 10.214057 10.599275 9.782551 8.438797 35 H 11.156888 12.183900 12.104175 10.978283 9.833441 36 H 6.252324 7.325306 7.314374 6.223633 4.923780 37 H 2.884754 4.218051 5.266908 5.308279 4.320070 38 H 1.084414 2.128826 3.384339 3.876529 3.409022 39 H 2.147233 1.084309 2.158323 3.411489 3.875261 40 H 3.876710 3.411284 2.158923 1.084485 2.147304 41 H 3.397117 3.875023 3.394841 2.145355 1.084120 42 H 8.298659 9.449821 9.559136 8.540334 7.252370 43 H 7.706911 8.957744 9.315277 8.506317 7.180834 31 32 33 34 35 31 C 0.000000 32 H 15.319062 0.000000 33 H 12.835007 4.164513 0.000000 34 H 11.985590 5.223918 3.852784 0.000000 35 H 13.311500 6.125544 7.328987 4.260337 0.000000 36 H 8.632146 6.782116 5.425620 4.510938 5.821836 37 H 6.598328 10.680000 7.209797 6.971570 10.072384 38 H 4.576393 12.485443 9.233744 8.840389 11.429725 39 H 2.672327 14.622067 11.572871 11.021862 13.146153 40 H 2.674138 13.303621 11.359378 10.305296 11.105510 41 H 4.593550 10.883146 8.934439 7.897181 8.981524 42 H 10.883036 4.586999 3.829186 4.541750 6.135741 43 H 10.690177 5.131918 2.758033 4.519774 7.237880 36 37 38 39 40 36 H 0.000000 37 H 5.533746 0.000000 38 H 6.607443 2.210836 0.000000 39 H 8.326206 4.658769 2.450504 0.000000 40 H 6.548384 6.334016 4.960962 4.306128 0.000000 41 H 4.115391 4.805421 4.303241 4.959329 2.478161 42 H 2.668357 7.060105 8.471897 10.383183 8.878706 43 H 3.314705 6.031189 7.669321 9.779857 9.038520 41 42 43 41 H 0.000000 42 H 6.512672 0.000000 43 H 6.668770 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167692 0.0585068 0.0553833 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6494648181 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= -0.000071 0.000040 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3037. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3266 1807. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3037. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1951 1834. Error on total polarization charges = 0.01019 SCF Done: E(RPBE1PBE) = -1753.10334361 A.U. after 5 cycles NFock= 5 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000079 0.000000057 0.000000156 2 9 -0.000001529 -0.000000276 0.000000710 3 9 -0.000000431 -0.000000244 -0.000000447 4 8 -0.000000617 -0.000000229 -0.000000044 5 1 -0.000000659 -0.000000130 0.000000256 6 7 -0.000001534 -0.000000558 -0.000000738 7 7 -0.000001236 -0.000000512 -0.000000847 8 7 -0.000000926 -0.000000452 -0.000000674 9 7 0.000000534 0.000000173 0.000000004 10 7 0.000002613 0.000000838 0.000000517 11 6 -0.000001506 -0.000000597 -0.000000835 12 6 -0.000001285 -0.000000470 -0.000000636 13 6 -0.000000616 -0.000000305 -0.000000580 14 6 -0.000000476 -0.000000106 -0.000000262 15 6 -0.000000707 -0.000000265 0.000000073 16 6 -0.000001024 -0.000000221 0.000000275 17 6 -0.000001253 -0.000000226 0.000000433 18 6 -0.000001124 -0.000000203 0.000000369 19 6 -0.000000892 -0.000000332 0.000000053 20 6 -0.000000746 -0.000000118 -0.000000125 21 6 -0.000000103 -0.000000020 -0.000000171 22 6 0.000000145 0.000000040 0.000000082 23 6 0.000000616 0.000000197 0.000000227 24 6 0.000000731 0.000000225 0.000000288 25 6 0.000001132 0.000000397 0.000000248 26 6 0.000001375 0.000000465 0.000000412 27 6 0.000001742 0.000000600 0.000000470 28 6 0.000001907 0.000000613 0.000000411 29 6 0.000001680 0.000000515 0.000000292 30 6 0.000001291 0.000000408 0.000000211 31 6 0.000002306 0.000000720 0.000000423 32 1 -0.000001774 -0.000000691 -0.000000910 33 1 -0.000001108 -0.000000422 -0.000000532 34 1 -0.000001120 -0.000000232 0.000000375 35 1 -0.000001334 -0.000000268 0.000000513 36 1 -0.000000013 -0.000000039 -0.000000211 37 1 0.000000657 0.000000246 0.000000378 38 1 0.000001258 0.000000457 0.000000466 39 1 0.000001949 0.000000658 0.000000544 40 1 0.000001787 0.000000539 0.000000217 41 1 0.000001108 0.000000333 0.000000119 42 1 -0.000000480 -0.000000295 -0.000000783 43 1 -0.000000420 -0.000000269 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002613 RMS 0.000000789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 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 25 37 DE= 1.36D-12 DEPred=-7.98D-12 R=-1.71D-01 Trust test=-1.71D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00272 0.00467 0.00523 0.00702 Eigenvalues --- 0.01159 0.01494 0.01539 0.01708 0.01797 Eigenvalues --- 0.01845 0.01888 0.01915 0.02071 0.02076 Eigenvalues --- 0.02084 0.02121 0.02138 0.02144 0.02179 Eigenvalues --- 0.02179 0.02185 0.02210 0.02216 0.02242 Eigenvalues --- 0.02304 0.02391 0.02438 0.02473 0.02505 Eigenvalues --- 0.02536 0.03755 0.04821 0.05000 0.05504 Eigenvalues --- 0.05693 0.06364 0.06719 0.07176 0.07431 Eigenvalues --- 0.07667 0.08499 0.09369 0.11345 0.12771 Eigenvalues --- 0.14864 0.15731 0.15848 0.15922 0.15981 Eigenvalues --- 0.16001 0.16007 0.16011 0.16036 0.16092 Eigenvalues --- 0.16174 0.16396 0.18878 0.21704 0.22048 Eigenvalues --- 0.22575 0.23024 0.23174 0.23714 0.23828 Eigenvalues --- 0.23878 0.23978 0.24231 0.24854 0.24940 Eigenvalues --- 0.25070 0.25158 0.25733 0.25861 0.26276 Eigenvalues --- 0.27658 0.28399 0.32048 0.33033 0.34368 Eigenvalues --- 0.34429 0.34817 0.34984 0.35258 0.35326 Eigenvalues --- 0.35367 0.35392 0.35448 0.35540 0.35793 Eigenvalues --- 0.35869 0.35909 0.36517 0.37206 0.40029 Eigenvalues --- 0.40569 0.40823 0.41279 0.41912 0.42501 Eigenvalues --- 0.43195 0.44467 0.45255 0.45812 0.46002 Eigenvalues --- 0.46641 0.46722 0.46834 0.47444 0.48621 Eigenvalues --- 0.49202 0.50443 0.51679 0.52373 0.52428 Eigenvalues --- 0.53519 0.54386 0.54579 0.56121 0.57591 Eigenvalues --- 0.59913 0.65573 1.27072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-9.37024452D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43210 0.56790 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34335 0.00000 -0.00000 -0.00000 -0.00000 3.34335 R2 3.17571 0.00000 0.00000 0.00000 0.00000 3.17571 R3 2.54587 0.00000 -0.00000 -0.00000 -0.00000 2.54587 R4 2.59648 -0.00000 -0.00000 -0.00000 -0.00000 2.59648 R5 1.82652 0.00000 -0.00000 0.00000 -0.00000 1.82652 R6 2.65754 0.00000 -0.00000 0.00000 0.00000 2.65754 R7 2.56696 -0.00000 -0.00000 0.00000 -0.00000 2.56696 R8 2.49474 0.00000 0.00000 0.00000 0.00000 2.49474 R9 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R10 2.49432 -0.00000 0.00000 -0.00000 -0.00000 2.49432 R11 2.54307 -0.00000 -0.00000 -0.00000 -0.00000 2.54307 R12 2.72197 0.00000 0.00000 0.00000 0.00000 2.72197 R13 2.53623 -0.00000 -0.00000 -0.00000 -0.00000 2.53623 R14 2.52402 0.00000 0.00000 0.00000 0.00000 2.52402 R15 2.19596 0.00000 0.00000 -0.00000 0.00000 2.19596 R16 2.04429 -0.00000 -0.00000 0.00000 0.00000 2.04429 R17 2.04150 0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92608 -0.00000 -0.00000 -0.00000 -0.00000 2.92608 R19 2.05568 0.00000 -0.00000 0.00000 -0.00000 2.05568 R20 2.06481 0.00000 -0.00000 0.00000 0.00000 2.06481 R21 2.95060 -0.00000 0.00000 -0.00000 0.00000 2.95060 R22 2.79280 0.00000 -0.00000 -0.00000 -0.00000 2.79279 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63744 0.00000 0.00000 0.00000 0.00000 2.63744 R25 2.62005 0.00000 -0.00000 -0.00000 -0.00000 2.62005 R26 2.04789 0.00000 0.00000 0.00000 0.00000 2.04789 R27 2.63740 -0.00000 0.00000 -0.00000 0.00000 2.63740 R28 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R29 2.06056 -0.00000 -0.00000 0.00000 0.00000 2.06056 R30 2.58859 -0.00000 -0.00000 -0.00000 -0.00000 2.58859 R31 2.60872 0.00000 0.00000 0.00000 0.00000 2.60872 R32 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R33 2.65805 0.00000 0.00000 0.00000 0.00000 2.65805 R34 2.04445 0.00000 0.00000 0.00000 0.00000 2.04445 R35 2.77887 0.00000 0.00000 -0.00000 0.00000 2.77887 R36 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R37 2.64885 0.00000 0.00000 -0.00000 0.00000 2.64885 R38 2.61846 0.00000 -0.00000 0.00000 -0.00000 2.61846 R39 2.04925 -0.00000 -0.00000 0.00000 -0.00000 2.04925 R40 2.64700 -0.00000 -0.00000 -0.00000 -0.00000 2.64700 R41 2.04905 -0.00000 -0.00000 0.00000 -0.00000 2.04905 R42 2.64870 -0.00000 0.00000 -0.00000 -0.00000 2.64870 R43 2.70163 -0.00000 -0.00000 -0.00000 -0.00000 2.70163 R44 2.61633 -0.00000 -0.00000 0.00000 -0.00000 2.61633 R45 2.04938 -0.00000 -0.00000 -0.00000 -0.00000 2.04938 R46 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 A1 1.55441 0.00000 0.00000 -0.00000 0.00000 1.55441 A2 1.90758 0.00000 0.00000 -0.00000 0.00000 1.90758 A3 1.78744 0.00000 0.00000 0.00000 0.00000 1.78744 A4 1.78574 0.00000 0.00000 -0.00000 0.00000 1.78574 A5 1.91619 -0.00000 -0.00000 0.00000 -0.00000 1.91619 A6 2.11312 0.00000 0.00000 -0.00000 -0.00000 2.11312 A7 2.25312 0.00000 0.00000 0.00000 0.00000 2.25312 A8 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A9 2.01029 -0.00000 -0.00000 0.00000 -0.00000 2.01029 A10 2.15150 0.00000 0.00000 -0.00000 0.00000 2.15150 A11 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A12 1.92510 -0.00000 0.00000 -0.00000 0.00000 1.92510 A13 2.21696 0.00000 0.00000 0.00000 0.00000 2.21696 A14 2.14112 -0.00000 -0.00000 -0.00000 -0.00000 2.14112 A15 1.95332 -0.00000 -0.00000 -0.00000 -0.00000 1.95332 A16 1.87901 0.00000 -0.00000 -0.00000 -0.00000 1.87901 A17 1.90905 0.00000 0.00000 -0.00000 0.00000 1.90905 A18 1.92259 0.00000 0.00000 0.00000 0.00000 1.92259 A19 1.88529 0.00000 -0.00000 0.00000 -0.00000 1.88529 A20 1.91458 -0.00000 -0.00000 -0.00000 -0.00000 1.91458 A21 1.83684 -0.00000 0.00000 -0.00000 0.00000 1.83684 A22 1.95725 -0.00000 0.00000 -0.00000 0.00000 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0.00000 2.10986 A60 2.06898 -0.00000 -0.00000 -0.00000 -0.00000 2.06898 A61 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A62 2.09919 -0.00000 -0.00000 -0.00000 -0.00000 2.09919 A63 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A64 2.09805 0.00000 -0.00000 -0.00000 -0.00000 2.09805 A65 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.09319 -0.00000 0.00000 -0.00000 0.00000 2.09319 A67 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A68 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A69 2.10075 -0.00000 -0.00000 -0.00000 -0.00000 2.10075 A70 2.10552 0.00000 0.00000 0.00000 0.00000 2.10552 A71 2.07964 0.00000 -0.00000 0.00000 0.00000 2.07964 A72 2.09802 -0.00000 -0.00000 -0.00000 -0.00000 2.09802 A73 3.14187 0.00000 -0.00000 0.00000 -0.00000 3.14187 A74 3.14129 -0.00000 -0.00000 0.00000 0.00000 3.14129 D1 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D2 3.08061 0.00000 0.00000 0.00000 0.00000 3.08061 D3 0.00177 -0.00000 0.00000 0.00000 0.00000 0.00177 D4 3.13761 -0.00000 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3.13778 0.00000 0.00000 -0.00000 -0.00000 3.13778 D60 -0.05344 0.00000 -0.00000 -0.00000 -0.00000 -0.05344 D61 0.05238 -0.00000 -0.00000 -0.00000 -0.00000 0.05238 D62 -3.13884 -0.00000 -0.00000 -0.00000 -0.00000 -3.13884 D63 -3.10809 0.00000 -0.00000 0.00000 0.00000 -3.10809 D64 0.08438 0.00000 0.00000 0.00000 0.00000 0.08438 D65 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D66 -3.00686 0.00000 0.00000 0.00000 0.00000 -3.00685 D67 -0.03627 -0.00000 -0.00000 -0.00000 -0.00000 -0.03627 D68 3.05192 -0.00000 -0.00000 -0.00000 -0.00000 3.05192 D69 3.06344 -0.00000 -0.00000 -0.00000 -0.00000 3.06344 D70 -0.04037 -0.00000 0.00000 -0.00000 -0.00000 -0.04037 D71 0.08247 -0.00000 0.00000 0.00000 0.00000 0.08248 D72 -3.11844 0.00000 0.00001 0.00000 0.00001 -3.11844 D73 -3.06572 -0.00000 0.00000 0.00000 0.00000 -3.06572 D74 0.01655 -0.00000 0.00000 0.00000 0.00000 0.01655 D75 0.00305 -0.00000 -0.00000 -0.00000 -0.00000 0.00305 D76 3.13494 -0.00000 -0.00000 -0.00000 -0.00000 3.13494 D77 -3.13224 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0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14084 0.00000 -0.00000 -0.00000 -0.00000 3.14084 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00201 0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14062 0.00000 0.00000 -0.00000 0.00000 -3.14062 D102 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 -0.00000 0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-9.395467D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200558 5.357615 7.722624 2 9 0 -0.349275 7.418362 1.467879 3 9 0 2.951194 10.149377 4.814360 4 8 0 2.728575 5.925816 5.047721 5 1 0 1.784023 5.732446 4.979503 6 7 0 5.158695 6.087781 1.633257 7 7 0 4.906172 8.149783 2.526320 8 7 0 4.745484 7.199082 3.471959 9 7 0 1.882067 7.728177 8.746225 10 7 0 -0.104267 9.145840 15.943133 11 6 0 5.152402 7.433118 1.445582 12 6 0 4.894380 5.979832 2.922172 13 6 0 4.413078 7.549073 4.829079 14 6 0 2.912962 7.317261 5.134859 15 6 0 2.013693 8.094612 4.122448 16 6 0 1.193535 7.391198 3.235085 17 6 0 0.434195 8.105914 2.321364 18 6 0 0.418133 9.501378 2.304884 19 6 0 1.256967 10.200114 3.158823 20 6 0 2.044466 9.486402 4.023042 21 6 0 2.561181 7.842536 6.470702 22 6 0 2.205308 7.122093 7.593210 23 6 0 1.769988 5.505041 9.340340 24 6 0 1.643153 6.851893 9.725520 25 6 0 1.271008 7.321207 11.068526 26 6 0 1.071094 6.427688 12.128758 27 6 0 0.717320 6.892783 13.385142 28 6 0 0.559202 8.268425 13.596466 29 6 0 0.758817 9.171298 12.543116 30 6 0 1.111845 8.695864 11.291644 31 6 0 0.193363 8.752271 14.891044 32 1 0 5.340875 7.899643 0.487924 33 1 0 4.803292 5.067384 3.493333 34 1 0 1.167856 6.308449 3.197798 35 1 0 -0.296796 9.996265 1.646902 36 1 0 2.574915 8.920615 6.595638 37 1 0 1.620321 4.621948 9.947138 38 1 0 1.192992 5.359508 11.987037 39 1 0 0.564269 6.196945 14.202522 40 1 0 0.636016 10.235716 12.710571 41 1 0 1.267641 9.385801 10.470042 42 1 0 4.666988 8.597256 4.971201 43 1 0 4.997320 6.932190 5.516104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061882 0.000000 3 F 5.655302 5.436035 0.000000 4 O 2.785096 4.951376 4.235857 0.000000 5 H 2.799770 4.441259 4.571525 0.966552 0.000000 6 N 6.809119 5.668821 5.611509 4.194077 4.765714 7 N 6.489848 5.410637 3.613231 4.005674 4.648595 8 N 5.285433 5.479141 3.704829 2.858698 3.632349 9 N 2.601684 7.619003 4.739706 4.200478 4.263889 10 N 9.340215 14.580027 11.584150 11.709122 11.636927 11 C 7.240328 5.501743 4.855104 4.595901 5.169803 12 C 5.539690 5.628522 4.974078 3.035060 3.737396 13 C 4.250922 5.830503 2.983102 2.349536 3.199171 14 C 3.323291 4.909089 2.850449 1.406312 1.951993 15 C 4.526294 3.617688 2.362141 2.463912 2.523315 16 C 5.028674 2.346065 3.631945 2.790939 2.478533 17 C 6.312432 1.347215 4.089750 4.177323 3.810654 18 C 7.049803 2.372435 3.624054 5.064182 4.819138 19 C 6.720746 3.630076 2.369342 4.899305 4.853114 20 C 5.546003 4.066404 1.374000 3.767724 3.882632 21 C 2.805742 5.803354 2.866547 2.393055 2.698171 22 C 1.769223 6.643294 4.176458 2.860839 2.989994 23 C 1.680514 8.374230 6.591632 4.418429 4.366785 24 C 2.560304 8.513477 6.058372 4.890559 4.878287 25 C 3.989337 9.736898 7.066552 6.349938 6.313758 26 C 4.672768 10.800613 8.419393 7.289733 7.218274 27 C 6.051516 11.976436 9.436838 8.630919 8.552134 28 C 6.757875 12.192234 9.294353 9.125516 9.065507 29 C 6.313472 11.267720 8.093011 8.402026 8.371678 30 C 5.006705 10.013653 6.888477 7.019512 7.005483 31 C 8.181612 13.500191 10.540262 10.550221 10.482757 32 H 8.286397 5.793940 5.430462 5.613542 6.125538 33 H 4.974471 6.014858 5.567947 2.730838 3.430305 34 H 4.737575 2.554646 4.532803 2.450401 1.971272 35 H 8.041657 2.584644 4.539347 6.106308 5.797947 36 H 3.755690 6.091105 2.196450 3.374682 3.660850 37 H 2.413782 9.143144 7.659576 5.189661 5.092877 38 H 4.381827 10.829135 8.802353 7.129714 7.042296 39 H 6.735799 12.825660 10.462157 9.411063 9.314914 40 H 7.150054 11.632129 8.229074 9.037329 9.020354 41 H 4.964364 9.355435 5.950138 6.596013 6.615109 42 H 4.914150 6.231047 2.318971 3.301499 4.064319 43 H 3.894855 6.723880 3.876772 2.525743 3.471686 6 7 8 9 10 6 N 0.000000 7 N 2.261235 0.000000 8 N 2.187820 1.350513 0.000000 9 N 8.001344 6.928938 6.024698 0.000000 10 N 15.550660 14.356444 13.521839 7.599393 0.000000 11 C 1.358379 1.319937 2.080038 8.005095 15.515958 12 C 1.320158 2.205794 1.345737 6.786040 14.302290 13 C 3.592297 2.430369 1.440404 4.667133 12.102820 14 C 4.337759 3.386806 2.477366 3.778037 11.369527 15 C 4.484917 3.304104 2.947506 4.640142 12.054851 16 C 4.470709 3.855058 3.565019 5.564198 12.894089 17 C 5.183363 4.476886 4.553397 6.596807 13.672014 18 C 5.880192 4.692370 5.038710 6.839460 13.652880 19 C 5.870444 4.233274 4.612374 6.141684 12.899729 20 C 5.192314 3.495152 3.582042 5.042438 12.116996 21 C 5.764297 4.599079 3.765325 2.377453 9.926236 22 C 6.731517 5.833025 4.841811 1.342113 8.896679 23 C 8.439315 7.953690 6.794207 2.303882 7.769499 24 C 8.855937 8.010011 6.989422 1.335654 6.853786 25 C 10.279092 9.320420 8.354324 2.435590 5.383536 26 C 11.268521 10.482378 9.435909 3.713554 4.829004 27 C 12.588909 11.706431 10.704724 4.855313 3.506364 28 C 13.001112 11.893627 11.007911 5.056350 2.591697 29 C 12.161086 10.889455 10.102922 4.214340 3.507945 30 C 10.791827 9.566923 8.751638 2.829985 4.828846 31 C 14.405657 13.246130 12.390711 6.454401 1.162054 32 H 2.151237 2.099189 3.122457 8.955015 16.433686 33 H 2.151140 3.232164 2.132589 6.573146 13.989834 34 H 4.292234 4.220948 3.697001 5.771549 13.119171 35 H 6.711096 5.590504 6.048111 7.764796 14.322797 36 H 6.271052 4.752713 4.175214 2.554794 9.726480 37 H 9.153653 8.849349 7.637814 3.340563 7.706605 38 H 11.111162 10.539379 9.408017 4.072871 5.627601 39 H 13.383089 12.609495 11.559923 5.818285 3.488932 40 H 12.663604 11.238519 10.557501 4.853497 3.490746 41 H 10.203235 8.824362 8.114820 2.469166 5.647516 42 H 4.204891 2.496975 2.051531 4.770942 11.977024 43 H 3.976879 3.229496 2.076820 4.557639 11.817333 11 12 13 14 15 11 C 0.000000 12 C 2.087806 0.000000 13 C 3.465270 2.516042 0.000000 14 C 4.317323 3.257410 1.548414 0.000000 15 C 4.177880 3.769790 2.560076 1.561389 0.000000 16 C 4.344733 3.973175 3.595997 2.563403 1.398164 17 C 4.845733 4.977393 4.736055 3.831711 2.395588 18 C 5.237309 5.728798 5.112987 4.359277 2.797917 19 C 5.076009 5.576518 4.447337 3.867541 2.436051 20 C 4.529740 4.650802 3.164374 2.587584 1.395675 21 C 5.668675 4.637408 2.492101 1.477883 2.424372 22 C 6.824619 5.509488 3.563282 2.565610 3.609529 23 C 8.802580 7.154029 5.613864 4.719810 5.830238 24 C 9.011660 7.590554 5.668657 4.785723 5.751179 25 C 10.376839 9.016162 6.989651 6.156657 7.028352 26 C 11.480340 9.978944 8.106274 7.286868 8.232140 27 C 12.748137 11.302878 9.343209 8.547993 9.429871 28 C 13.016881 11.746147 9.604004 8.834234 9.586593 29 C 12.061513 10.947643 8.688590 7.934737 8.581469 30 C 10.717535 9.577706 7.346973 6.561293 7.250669 31 C 14.391410 13.154463 10.977105 10.229302 10.941151 32 H 1.081793 3.132187 4.453014 5.275219 4.931320 33 H 3.148310 1.080316 2.845218 3.365992 4.164344 34 H 4.495748 3.751125 3.838189 2.795586 2.181925 35 H 6.025281 6.686281 6.188530 5.444763 3.883680 36 H 5.948038 5.246186 2.894944 2.195198 2.667193 37 H 9.625732 7.868510 6.523962 5.665127 6.792728 38 H 11.449849 9.811057 8.148589 7.330992 8.366965 39 H 13.613177 12.084837 10.222671 9.433662 10.359047 40 H 12.456013 11.491691 9.143422 8.431683 8.957577 41 H 10.017245 9.040144 6.714745 5.954000 6.520407 42 H 3.744440 3.331836 1.087821 2.177562 2.830726 43 H 4.104159 2.765152 1.092651 2.153642 3.492210 16 17 18 19 20 16 C 0.000000 17 C 1.386471 0.000000 18 C 2.432978 1.395654 0.000000 19 C 2.810667 2.400826 1.386033 0.000000 20 C 2.394752 2.719270 2.365851 1.369822 0.000000 21 C 3.541663 4.670165 4.969753 4.269389 2.993380 22 C 4.482115 5.647752 6.068063 5.480634 4.285082 23 C 6.415920 7.603612 8.203406 7.779335 6.648325 24 C 6.528304 7.606292 7.974101 7.381140 6.294437 25 C 7.834136 8.822067 9.070940 8.417344 7.411150 26 C 8.946550 9.970309 10.314186 9.732702 8.718131 27 C 10.173438 11.133689 11.387115 10.761377 9.804952 28 C 10.417779 11.276966 11.359573 10.637795 9.764216 29 C 9.486684 10.282248 10.249214 9.453653 8.622287 30 C 8.161921 9.015164 9.049416 8.272037 7.370706 31 C 11.777701 12.588592 12.610437 11.868973 11.048937 32 H 5.000583 5.242094 5.486373 5.394828 5.087355 33 H 4.300831 5.449328 6.348412 6.247658 5.236357 34 H 1.083695 2.130088 3.399144 3.892880 3.398361 35 H 3.395554 2.136042 1.090402 2.177531 3.374538 36 H 3.942162 4.849313 4.837309 3.896896 2.686957 37 H 7.273413 8.467428 9.146482 8.793701 7.677090 38 H 8.984677 10.076892 10.559336 10.068412 9.010076 39 H 11.050198 12.034243 12.348863 11.767262 10.799690 40 H 9.908933 10.607187 10.433841 9.571976 8.832800 41 H 7.505233 8.290579 8.210044 7.356435 6.494411 42 H 4.066146 5.017927 5.097004 4.181161 2.926979 43 H 4.458981 5.692635 6.154804 5.497847 4.180021 21 22 23 24 25 21 C 0.000000 22 C 1.380474 0.000000 23 C 3.784798 2.420088 0.000000 24 C 3.523917 2.221660 1.406578 0.000000 25 C 4.803781 3.604217 2.556182 1.470514 0.000000 26 C 6.019615 4.726504 3.019107 2.506543 1.400870 27 C 7.218818 5.984411 4.403903 3.775139 2.420089 28 C 7.413893 6.329520 5.216982 4.262128 2.791840 29 C 6.472120 5.549157 4.972090 3.755068 2.420659 30 C 5.105901 4.165433 3.797643 2.476946 1.401711 31 C 8.794109 7.743630 6.621221 5.691746 4.221482 32 H 6.597241 7.805219 9.841271 10.005203 11.351102 33 H 4.646855 5.270705 6.601513 7.211872 8.656806 34 H 3.873846 4.588897 6.224054 6.567526 7.936289 35 H 6.006298 7.062575 9.145036 8.883386 9.918716 36 H 1.085381 2.089603 4.455047 3.865741 4.925952 37 H 4.831461 3.483376 1.081876 2.241047 2.943727 38 H 6.202203 4.841199 2.712768 2.746692 2.167491 39 H 8.153322 6.872548 5.057005 4.651504 3.403730 40 H 6.954821 6.192311 5.918078 4.623323 3.404980 41 H 4.477681 3.778857 4.072945 2.667585 2.149591 42 H 2.693052 3.887274 6.086360 5.898594 7.094952 43 H 2.770336 3.485077 5.203577 5.382942 6.698218 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.409255 1.400731 0.000000 29 C 2.792240 2.429477 1.401632 0.000000 30 C 2.418066 2.790964 2.408386 1.384503 0.000000 31 C 3.715417 2.449483 1.429643 2.451141 3.715168 32 H 12.486260 13.737876 13.958304 12.959167 11.629231 33 H 9.505277 10.857032 11.416316 10.728395 9.359824 34 H 8.932281 10.214030 10.599258 9.782545 8.438793 35 H 11.156844 12.183854 12.104141 10.978268 9.833430 36 H 6.252326 7.325307 7.314373 6.223628 4.923775 37 H 2.884756 4.218054 5.266912 5.308284 4.320073 38 H 1.084414 2.128825 3.384339 3.876529 3.409022 39 H 2.147233 1.084309 2.158323 3.411489 3.875261 40 H 3.876710 3.411284 2.158923 1.084485 2.147304 41 H 3.397117 3.875022 3.394841 2.145355 1.084120 42 H 8.298681 9.449841 9.559144 8.540329 7.252363 43 H 7.706943 8.957774 9.315292 8.506316 7.180830 31 32 33 34 35 31 C 0.000000 32 H 15.319064 0.000000 33 H 12.835017 4.164513 0.000000 34 H 11.985572 5.223926 3.852788 0.000000 35 H 13.311464 6.125551 7.328988 4.260337 0.000000 36 H 8.632144 6.782115 5.425619 4.510936 5.821832 37 H 6.598333 10.680006 7.209807 6.971556 10.072365 38 H 4.576392 12.485464 9.233775 8.840353 11.429671 39 H 2.672327 14.622083 11.572897 11.021828 13.146096 40 H 2.674138 13.303610 11.359372 10.305297 11.105505 41 H 4.593550 10.883132 8.934429 7.897188 8.981532 42 H 10.883044 4.586999 3.829186 4.541753 6.135743 43 H 10.690192 5.131918 2.758034 4.519777 7.237882 36 37 38 39 40 36 H 0.000000 37 H 5.533746 0.000000 38 H 6.607449 2.210835 0.000000 39 H 8.326209 4.658771 2.450503 0.000000 40 H 6.548376 6.334020 4.960961 4.306128 0.000000 41 H 4.115382 4.805425 4.303241 4.959329 2.478160 42 H 2.668356 7.060113 8.471931 10.383211 8.878690 43 H 3.314705 6.031203 7.669368 9.779897 9.038507 41 42 43 41 H 0.000000 42 H 6.512650 0.000000 43 H 6.668749 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167687 0.0585068 0.0553834 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6496523593 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= 0.000041 -0.000023 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3277 3179. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3162 3041. Error on total polarization charges = 0.01019 SCF Done: E(RPBE1PBE) = -1753.10334361 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 0.000000094 0.000000053 0.000000169 2 9 -0.000001528 -0.000000271 0.000000710 3 9 -0.000000439 -0.000000215 -0.000000423 4 8 -0.000000606 -0.000000190 -0.000000038 5 1 -0.000000662 -0.000000125 0.000000256 6 7 -0.000001563 -0.000000598 -0.000000728 7 7 -0.000001178 -0.000000487 -0.000000799 8 7 -0.000000987 -0.000000437 -0.000000713 9 7 0.000000518 0.000000139 0.000000082 10 7 0.000002618 0.000000830 0.000000503 11 6 -0.000001538 -0.000000604 -0.000000807 12 6 -0.000001209 -0.000000465 -0.000000630 13 6 -0.000000588 -0.000000298 -0.000000599 14 6 -0.000000518 -0.000000174 -0.000000209 15 6 -0.000000728 -0.000000236 0.000000026 16 6 -0.000001046 -0.000000221 0.000000273 17 6 -0.000001244 -0.000000247 0.000000459 18 6 -0.000001188 -0.000000297 0.000000318 19 6 -0.000000888 -0.000000175 0.000000055 20 6 -0.000000675 -0.000000221 -0.000000105 21 6 -0.000000113 -0.000000054 -0.000000110 22 6 0.000000164 0.000000068 0.000000024 23 6 0.000000547 0.000000214 0.000000266 24 6 0.000000745 0.000000264 0.000000193 25 6 0.000001151 0.000000365 0.000000257 26 6 0.000001395 0.000000478 0.000000392 27 6 0.000001778 0.000000570 0.000000443 28 6 0.000001910 0.000000614 0.000000377 29 6 0.000001662 0.000000523 0.000000259 30 6 0.000001281 0.000000401 0.000000207 31 6 0.000002286 0.000000753 0.000000500 32 1 -0.000001772 -0.000000688 -0.000000913 33 1 -0.000001105 -0.000000423 -0.000000547 34 1 -0.000001112 -0.000000231 0.000000375 35 1 -0.000001326 -0.000000253 0.000000498 36 1 -0.000000010 -0.000000052 -0.000000214 37 1 0.000000674 0.000000275 0.000000378 38 1 0.000001288 0.000000452 0.000000445 39 1 0.000001957 0.000000658 0.000000561 40 1 0.000001771 0.000000543 0.000000221 41 1 0.000001095 0.000000330 0.000000112 42 1 -0.000000487 -0.000000295 -0.000000782 43 1 -0.000000423 -0.000000272 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002618 RMS 0.000000788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000010 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 38 DE= -4.55D-13 DEPred=-9.40D-12 R= 4.84D-02 Trust test= 4.84D-02 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00259 0.00467 0.00523 0.00704 Eigenvalues --- 0.01159 0.01488 0.01537 0.01708 0.01797 Eigenvalues --- 0.01844 0.01881 0.01932 0.02071 0.02076 Eigenvalues --- 0.02085 0.02123 0.02138 0.02144 0.02178 Eigenvalues --- 0.02180 0.02185 0.02210 0.02216 0.02245 Eigenvalues --- 0.02304 0.02392 0.02437 0.02476 0.02505 Eigenvalues --- 0.02534 0.03769 0.04827 0.05000 0.05507 Eigenvalues --- 0.05695 0.06368 0.06721 0.07167 0.07434 Eigenvalues --- 0.07675 0.08499 0.09378 0.11331 0.12770 Eigenvalues --- 0.14849 0.15716 0.15847 0.15921 0.15983 Eigenvalues --- 0.16000 0.16006 0.16011 0.16039 0.16093 Eigenvalues --- 0.16169 0.16425 0.18904 0.21741 0.22049 Eigenvalues --- 0.22581 0.23020 0.23164 0.23724 0.23836 Eigenvalues --- 0.23891 0.23980 0.24249 0.24861 0.24942 Eigenvalues --- 0.25070 0.25162 0.25769 0.25860 0.26286 Eigenvalues --- 0.27654 0.28408 0.32057 0.32964 0.34369 Eigenvalues --- 0.34436 0.34833 0.34984 0.35259 0.35326 Eigenvalues --- 0.35367 0.35392 0.35449 0.35540 0.35794 Eigenvalues --- 0.35869 0.35903 0.36533 0.37303 0.40039 Eigenvalues --- 0.40608 0.40892 0.41311 0.41916 0.42502 Eigenvalues --- 0.43210 0.44463 0.45229 0.45827 0.46012 Eigenvalues --- 0.46640 0.46708 0.46848 0.47441 0.48639 Eigenvalues --- 0.49230 0.50444 0.51690 0.52394 0.52458 Eigenvalues --- 0.53538 0.54379 0.54570 0.56139 0.57553 Eigenvalues --- 0.59914 0.65481 1.27081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.45849555D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.64737 0.35263 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34335 0.00000 0.00000 0.00000 0.00000 3.34335 R2 3.17571 -0.00000 -0.00000 -0.00000 -0.00000 3.17571 R3 2.54587 0.00000 0.00000 -0.00000 0.00000 2.54587 R4 2.59648 -0.00000 0.00000 -0.00000 0.00000 2.59648 R5 1.82652 0.00000 0.00000 0.00000 0.00000 1.82652 R6 2.65754 0.00000 -0.00000 0.00000 0.00000 2.65754 R7 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R8 2.49474 -0.00000 -0.00000 0.00000 -0.00000 2.49474 R9 2.55210 -0.00000 -0.00000 0.00000 0.00000 2.55210 R10 2.49432 0.00000 0.00000 -0.00000 -0.00000 2.49432 R11 2.54307 -0.00000 0.00000 -0.00000 0.00000 2.54307 R12 2.72197 0.00000 -0.00000 0.00000 0.00000 2.72197 R13 2.53623 -0.00000 0.00000 -0.00000 0.00000 2.53623 R14 2.52402 -0.00000 -0.00000 0.00000 -0.00000 2.52402 R15 2.19596 -0.00000 -0.00000 0.00000 -0.00000 2.19596 R16 2.04429 0.00000 -0.00000 0.00000 0.00000 2.04429 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92608 -0.00000 0.00000 -0.00000 0.00000 2.92608 R19 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R20 2.06481 -0.00000 -0.00000 0.00000 -0.00000 2.06481 R21 2.95060 -0.00000 -0.00000 -0.00000 -0.00000 2.95060 R22 2.79279 0.00000 0.00000 0.00000 0.00000 2.79280 R23 2.64215 0.00000 -0.00000 -0.00000 -0.00000 2.64215 R24 2.63744 0.00000 -0.00000 0.00000 -0.00000 2.63744 R25 2.62005 -0.00000 0.00000 -0.00000 0.00000 2.62005 R26 2.04789 0.00000 -0.00000 0.00000 -0.00000 2.04789 R27 2.63740 -0.00000 -0.00000 -0.00000 -0.00000 2.63740 R28 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R29 2.06056 0.00000 -0.00000 0.00000 0.00000 2.06056 R30 2.58859 0.00000 0.00000 -0.00000 -0.00000 2.58859 R31 2.60872 -0.00000 -0.00000 0.00000 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-0.00360 D95 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D96 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D102 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.097445D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200552 5.357616 7.722623 2 9 0 -0.349269 7.418369 1.467869 3 9 0 2.951195 10.149377 4.814361 4 8 0 2.728568 5.925816 5.047720 5 1 0 1.784015 5.732449 4.979502 6 7 0 5.158694 6.087776 1.633261 7 7 0 4.906174 8.149779 2.526323 8 7 0 4.745482 7.199078 3.471962 9 7 0 1.882064 7.728178 8.746225 10 7 0 -0.104260 9.145837 15.943136 11 6 0 5.152406 7.433114 1.445586 12 6 0 4.894376 5.979828 2.922175 13 6 0 4.413075 7.549070 4.829081 14 6 0 2.912957 7.317262 5.134859 15 6 0 2.013692 8.094614 4.122446 16 6 0 1.193536 7.391202 3.235080 17 6 0 0.434200 8.105919 2.321357 18 6 0 0.418140 9.501384 2.304878 19 6 0 1.256973 10.200117 3.158820 20 6 0 2.044468 9.486404 4.023041 21 6 0 2.561176 7.842537 6.470701 22 6 0 2.205304 7.122093 7.593209 23 6 0 1.769984 5.505041 9.340340 24 6 0 1.643151 6.851894 9.725520 25 6 0 1.271008 7.321207 11.068526 26 6 0 1.071112 6.427689 12.128763 27 6 0 0.717340 6.892784 13.385147 28 6 0 0.559205 8.268423 13.596468 29 6 0 0.758802 9.171296 12.543114 30 6 0 1.111828 8.695862 11.291641 31 6 0 0.193368 8.752269 14.891047 32 1 0 5.340881 7.899638 0.487928 33 1 0 4.803285 5.067380 3.493336 34 1 0 1.167856 6.308453 3.197792 35 1 0 -0.296786 9.996272 1.646894 36 1 0 2.574911 8.920615 6.595637 37 1 0 1.620316 4.621949 9.947137 38 1 0 1.193024 5.359509 11.987044 39 1 0 0.564303 6.196945 14.202530 40 1 0 0.635988 10.235713 12.710566 41 1 0 1.267610 9.385799 10.470036 42 1 0 4.666986 8.597252 4.971204 43 1 0 4.997314 6.932187 5.516107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061886 0.000000 3 F 5.655301 5.436035 0.000000 4 O 2.785096 4.951376 4.235858 0.000000 5 H 2.799771 4.441260 4.571525 0.966553 0.000000 6 N 6.809117 5.668818 5.611511 4.194077 4.765715 7 N 6.489846 5.410635 3.613233 4.005674 4.648596 8 N 5.285431 5.479139 3.704830 2.858698 3.632350 9 N 2.601684 7.619009 4.739705 4.200478 4.263890 10 N 9.340215 14.580038 11.584150 11.709122 11.636928 11 C 7.240326 5.501740 4.855107 4.595901 5.169804 12 C 5.539687 5.628519 4.974079 3.035059 3.737397 13 C 4.250919 5.830501 2.983103 2.349536 3.199171 14 C 3.323290 4.909089 2.850449 1.406312 1.951993 15 C 4.526296 3.617688 2.362141 2.463912 2.523316 16 C 5.028677 2.346065 3.631945 2.790939 2.478535 17 C 6.312436 1.347215 4.089750 4.177323 3.810656 18 C 7.049806 2.372435 3.624054 5.064182 4.819139 19 C 6.720749 3.630076 2.369342 4.899304 4.853114 20 C 5.546004 4.066404 1.374000 3.767724 3.882632 21 C 2.805742 5.803356 2.866547 2.393055 2.698171 22 C 1.769223 6.643298 4.176458 2.860839 2.989994 23 C 1.680514 8.374237 6.591631 4.418429 4.366786 24 C 2.560304 8.513485 6.058371 4.890558 4.878287 25 C 3.989337 9.736907 7.066552 6.349937 6.313759 26 C 4.672768 10.800629 8.419392 7.289733 7.218277 27 C 6.051515 11.976452 9.436837 8.630919 8.552137 28 C 6.757875 12.192244 9.294354 9.125516 9.065508 29 C 6.313472 11.267724 8.093012 8.402026 8.371676 30 C 5.006705 10.013655 6.888478 7.019512 7.005481 31 C 8.181611 13.500202 10.540262 10.550221 10.482758 32 H 8.286395 5.793938 5.430465 5.613542 6.125539 33 H 4.974468 6.014855 5.567947 2.730838 3.430305 34 H 4.737578 2.554646 4.532803 2.450401 1.971274 35 H 8.041661 2.584644 4.539347 6.106308 5.797948 36 H 3.755690 6.091106 2.196450 3.374682 3.660849 37 H 2.413782 9.143151 7.659576 5.189661 5.092878 38 H 4.381826 10.829156 8.802351 7.129714 7.042301 39 H 6.735798 12.825681 10.462155 9.411063 9.314919 40 H 7.150054 11.632128 8.229076 9.037329 9.020350 41 H 4.964364 9.355430 5.950140 6.596013 6.615104 42 H 4.914148 6.231046 2.318972 3.301499 4.064319 43 H 3.894851 6.723879 3.876773 2.525743 3.471686 6 7 8 9 10 6 N 0.000000 7 N 2.261235 0.000000 8 N 2.187820 1.350513 0.000000 9 N 8.001343 6.928937 6.024696 0.000000 10 N 15.550658 14.356443 13.521837 7.599393 0.000000 11 C 1.358379 1.319937 2.080038 8.005094 15.515957 12 C 1.320158 2.205794 1.345737 6.786038 14.302287 13 C 3.592297 2.430369 1.440404 4.667131 12.102817 14 C 4.337759 3.386806 2.477366 3.778037 11.369527 15 C 4.484917 3.304104 2.947506 4.640144 12.054854 16 C 4.470707 3.855056 3.565017 5.564202 12.894096 17 C 5.183360 4.476884 4.553395 6.596812 13.672024 18 C 5.880191 4.692369 5.038709 6.839465 13.652890 19 C 5.870444 4.233274 4.612374 6.141687 12.899737 20 C 5.192314 3.495153 3.582042 5.042440 12.117000 21 C 5.764297 4.599079 3.765325 2.377453 9.926236 22 C 6.731516 5.833024 4.841809 1.342113 8.896679 23 C 8.439313 7.953687 6.794204 2.303882 7.769499 24 C 8.855934 8.010010 6.989420 1.335654 6.853786 25 C 10.279090 9.320418 8.354321 2.435590 5.383536 26 C 11.268515 10.482373 9.435902 3.713553 4.829004 27 C 12.588904 11.706427 10.704719 4.855313 3.506364 28 C 13.001110 11.893625 11.007908 5.056350 2.591697 29 C 12.161087 10.889457 10.102923 4.214341 3.507945 30 C 10.791828 9.566926 8.751639 2.829986 4.828846 31 C 14.405655 13.246129 12.390709 6.454401 1.162054 32 H 2.151237 2.099189 3.122457 8.955014 16.433686 33 H 2.151140 3.232164 2.132589 6.573144 13.989830 34 H 4.292231 4.220946 3.696998 5.771553 13.119178 35 H 6.711094 5.590503 6.048110 7.764802 14.322809 36 H 6.271052 4.752714 4.175215 2.554794 9.726480 37 H 9.153650 8.849347 7.637811 3.340563 7.706603 38 H 11.111154 10.539370 9.408008 4.072871 5.627601 39 H 13.383082 12.609489 11.559915 5.818284 3.488932 40 H 12.663607 11.238524 10.557505 4.853498 3.490746 41 H 10.203239 8.824367 8.114825 2.469167 5.647516 42 H 4.204891 2.496974 2.051531 4.770940 11.977022 43 H 3.976879 3.229496 2.076820 4.557636 11.817328 11 12 13 14 15 11 C 0.000000 12 C 2.087806 0.000000 13 C 3.465270 2.516042 0.000000 14 C 4.317323 3.257410 1.548414 0.000000 15 C 4.177880 3.769789 2.560076 1.561389 0.000000 16 C 4.344732 3.973173 3.595996 2.563403 1.398164 17 C 4.845731 4.977391 4.736054 3.831711 2.395588 18 C 5.237308 5.728796 5.112987 4.359277 2.797917 19 C 5.076010 5.576518 4.447336 3.867540 2.436050 20 C 4.529741 4.650802 3.164374 2.587584 1.395675 21 C 5.668675 4.637407 2.492101 1.477883 2.424373 22 C 6.824618 5.509486 3.563280 2.565610 3.609531 23 C 8.802577 7.154025 5.613861 4.719809 5.830240 24 C 9.011658 7.590551 5.668654 4.785723 5.751182 25 C 10.376837 9.016160 6.989648 6.156657 7.028355 26 C 11.480336 9.978937 8.106267 7.286867 8.232145 27 C 12.748133 11.302872 9.343202 8.547993 9.429876 28 C 13.016880 11.746144 9.604002 8.834234 9.586597 29 C 12.061515 10.947644 8.688591 7.934738 8.581471 30 C 10.717537 9.577707 7.346975 6.561294 7.250670 31 C 14.391409 13.154460 10.977102 10.229303 10.941155 32 H 1.081793 3.132187 4.453014 5.275219 4.931320 33 H 3.148310 1.080316 2.845218 3.365992 4.164343 34 H 4.495745 3.751122 3.838187 2.795586 2.181925 35 H 6.025279 6.686279 6.188530 5.444763 3.883680 36 H 5.948039 5.246187 2.894944 2.195198 2.667194 37 H 9.625730 7.868507 6.523959 5.665127 6.792730 38 H 11.449842 9.811047 8.148579 7.330990 8.366971 39 H 13.613171 12.084829 10.222662 9.433661 10.359053 40 H 12.456017 11.491694 9.143426 8.431684 8.957577 41 H 10.017250 9.040148 6.714751 5.954001 6.520406 42 H 3.744440 3.331836 1.087821 2.177562 2.830725 43 H 4.104159 2.765152 1.092651 2.153643 3.492210 16 17 18 19 20 16 C 0.000000 17 C 1.386471 0.000000 18 C 2.432978 1.395654 0.000000 19 C 2.810667 2.400826 1.386033 0.000000 20 C 2.394752 2.719270 2.365851 1.369822 0.000000 21 C 3.541664 4.670167 4.969755 4.269390 2.993381 22 C 4.482118 5.647756 6.068066 5.480636 4.285083 23 C 6.415924 7.603618 8.203411 7.779338 6.648327 24 C 6.528309 7.606298 7.974107 7.381144 6.294440 25 C 7.834142 8.822074 9.070947 8.417350 7.411153 26 C 8.946560 9.970322 10.314199 9.732710 8.718136 27 C 10.173448 11.133702 11.387128 10.761386 9.804957 28 C 10.417785 11.276975 11.359581 10.637801 9.764220 29 C 9.486686 10.282252 10.249218 9.453656 8.622289 30 C 8.161923 9.015165 9.049419 8.272039 7.370707 31 C 11.777708 12.588601 12.610446 11.868980 11.048941 32 H 5.000582 5.242092 5.486372 5.394828 5.087356 33 H 4.300829 5.449326 6.348410 6.247657 5.236357 34 H 1.083695 2.130088 3.399144 3.892880 3.398361 35 H 3.395554 2.136042 1.090402 2.177531 3.374538 36 H 3.942163 4.849314 4.837310 3.896896 2.686957 37 H 7.273418 8.467434 9.146488 8.793704 7.677093 38 H 8.984690 10.076909 10.559352 10.068422 9.010081 39 H 11.050210 12.034259 12.348879 11.767273 10.799696 40 H 9.908932 10.607187 10.433841 9.571977 8.832801 41 H 7.505231 8.290575 8.210040 7.356433 6.494411 42 H 4.066145 5.017926 5.097003 4.181160 2.926979 43 H 4.458980 5.692634 6.154803 5.497847 4.180021 21 22 23 24 25 21 C 0.000000 22 C 1.380474 0.000000 23 C 3.784798 2.420088 0.000000 24 C 3.523917 2.221660 1.406578 0.000000 25 C 4.803781 3.604217 2.556182 1.470514 0.000000 26 C 6.019614 4.726504 3.019107 2.506543 1.400870 27 C 7.218818 5.984410 4.403903 3.775139 2.420089 28 C 7.413894 6.329520 5.216982 4.262128 2.791840 29 C 6.472121 5.549158 4.972090 3.755068 2.420659 30 C 5.105902 4.165433 3.797642 2.476946 1.401711 31 C 8.794109 7.743630 6.621221 5.691746 4.221482 32 H 6.597241 7.805219 9.841269 10.005202 11.351101 33 H 4.646854 5.270703 6.601508 7.211869 8.656802 34 H 3.873847 4.588900 6.224059 6.567531 7.936294 35 H 6.006300 7.062579 9.145043 8.883393 9.918725 36 H 1.085381 2.089603 4.455047 3.865741 4.925952 37 H 4.831461 3.483376 1.081876 2.241047 2.943727 38 H 6.202202 4.841198 2.712768 2.746692 2.167491 39 H 8.153322 6.872547 5.057005 4.651504 3.403730 40 H 6.954823 6.192312 5.918077 4.623323 3.404980 41 H 4.477683 3.778857 4.072944 2.667585 2.149591 42 H 2.693051 3.887273 6.086357 5.898591 7.094949 43 H 2.770335 3.485074 5.203571 5.382937 6.698213 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.409255 1.400731 0.000000 29 C 2.792240 2.429477 1.401632 0.000000 30 C 2.418066 2.790964 2.408386 1.384503 0.000000 31 C 3.715417 2.449483 1.429643 2.451141 3.715168 32 H 12.486256 13.737873 13.958304 12.959169 11.629233 33 H 9.505270 10.857025 11.416312 10.728394 9.359824 34 H 8.932291 10.214040 10.599264 9.782547 8.438794 35 H 11.156860 12.183870 12.104152 10.978272 9.833433 36 H 6.252326 7.325307 7.314373 6.223630 4.923777 37 H 2.884755 4.218053 5.266911 5.308282 4.320072 38 H 1.084414 2.128825 3.384339 3.876529 3.409022 39 H 2.147233 1.084309 2.158323 3.411489 3.875261 40 H 3.876710 3.411284 2.158923 1.084485 2.147304 41 H 3.397117 3.875022 3.394841 2.145355 1.084120 42 H 8.298673 9.449835 9.559141 8.540331 7.252366 43 H 7.706932 8.957763 9.315287 8.506316 7.180832 31 32 33 34 35 31 C 0.000000 32 H 15.319064 0.000000 33 H 12.835014 4.164513 0.000000 34 H 11.985578 5.223923 3.852785 0.000000 35 H 13.311476 6.125550 7.328986 4.260337 0.000000 36 H 8.632144 6.782116 5.425619 4.510937 5.821833 37 H 6.598331 10.680004 7.209803 6.971562 10.072372 38 H 4.576392 12.485457 9.233765 8.840366 11.429690 39 H 2.672327 14.622078 11.572888 11.021841 13.146116 40 H 2.674138 13.303614 11.359374 10.305296 11.105506 41 H 4.593550 10.883137 8.934432 7.897185 8.981528 42 H 10.883042 4.586998 3.829186 4.541752 6.135742 43 H 10.690187 5.131918 2.758034 4.519776 7.237881 36 37 38 39 40 36 H 0.000000 37 H 5.533746 0.000000 38 H 6.607447 2.210836 0.000000 39 H 8.326208 4.658771 2.450503 0.000000 40 H 6.548378 6.334019 4.960961 4.306128 0.000000 41 H 4.115385 4.805423 4.303241 4.959329 2.478160 42 H 2.668357 7.060110 8.471919 10.383202 8.878696 43 H 3.314705 6.031198 7.669352 9.779883 9.038512 41 42 43 41 H 0.000000 42 H 6.512658 0.000000 43 H 6.668756 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167689 0.0585068 0.0553834 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6495851462 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= -0.000014 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3020 2923. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3315 3197. Error on total polarization charges = 0.01019 SCF Done: E(RPBE1PBE) = -1753.10334361 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000084 0.000000069 0.000000221 2 9 -0.000001542 -0.000000286 0.000000693 3 9 -0.000000467 -0.000000222 -0.000000444 4 8 -0.000000650 -0.000000202 -0.000000041 5 1 -0.000000616 -0.000000115 0.000000253 6 7 -0.000001570 -0.000000615 -0.000000704 7 7 -0.000001178 -0.000000466 -0.000000824 8 7 -0.000000981 -0.000000456 -0.000000715 9 7 0.000000531 0.000000044 0.000000048 10 7 0.000002606 0.000000844 0.000000534 11 6 -0.000001545 -0.000000584 -0.000000800 12 6 -0.000001202 -0.000000487 -0.000000637 13 6 -0.000000581 -0.000000280 -0.000000568 14 6 -0.000000560 -0.000000184 -0.000000117 15 6 -0.000000695 -0.000000274 0.000000052 16 6 -0.000001036 -0.000000198 0.000000278 17 6 -0.000001266 -0.000000342 0.000000458 18 6 -0.000001294 -0.000000491 0.000000214 19 6 -0.000000842 0.000000319 0.000000095 20 6 -0.000000563 -0.000000417 -0.000000008 21 6 -0.000000145 -0.000000069 -0.000000041 22 6 0.000000184 0.000000149 -0.000000036 23 6 0.000000558 0.000000228 0.000000219 24 6 0.000000745 0.000000323 0.000000159 25 6 0.000001155 0.000000341 0.000000254 26 6 0.000001386 0.000000484 0.000000383 27 6 0.000001755 0.000000623 0.000000449 28 6 0.000001897 0.000000644 0.000000414 29 6 0.000001668 0.000000489 0.000000313 30 6 0.000001289 0.000000409 0.000000233 31 6 0.000002326 0.000000698 0.000000368 32 1 -0.000001775 -0.000000687 -0.000000916 33 1 -0.000001101 -0.000000410 -0.000000552 34 1 -0.000001113 -0.000000229 0.000000374 35 1 -0.000001343 -0.000000222 0.000000484 36 1 -0.000000004 -0.000000110 -0.000000223 37 1 0.000000678 0.000000288 0.000000369 38 1 0.000001263 0.000000453 0.000000440 39 1 0.000001933 0.000000655 0.000000545 40 1 0.000001798 0.000000529 0.000000217 41 1 0.000001121 0.000000331 0.000000116 42 1 -0.000000482 -0.000000307 -0.000000790 43 1 -0.000000426 -0.000000264 -0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002606 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 0.000000348 RMS 0.000000046 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 DE= -2.55D-11 DEPred=-2.10D-12 R= 1.21D+01 Trust test= 1.21D+01 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00061 0.00287 0.00454 0.00522 0.00701 Eigenvalues --- 0.01155 0.01490 0.01537 0.01708 0.01797 Eigenvalues --- 0.01846 0.01862 0.01918 0.02072 0.02076 Eigenvalues --- 0.02087 0.02124 0.02138 0.02144 0.02180 Eigenvalues --- 0.02180 0.02187 0.02210 0.02216 0.02246 Eigenvalues --- 0.02305 0.02393 0.02444 0.02478 0.02505 Eigenvalues --- 0.02535 0.03769 0.04830 0.04998 0.05505 Eigenvalues --- 0.05689 0.06379 0.06718 0.07158 0.07436 Eigenvalues --- 0.07687 0.08499 0.09362 0.11485 0.12779 Eigenvalues --- 0.14866 0.15725 0.15834 0.15925 0.15979 Eigenvalues --- 0.16000 0.16005 0.16009 0.16041 0.16097 Eigenvalues --- 0.16173 0.16392 0.18836 0.21633 0.22046 Eigenvalues --- 0.22579 0.23019 0.23205 0.23701 0.23835 Eigenvalues --- 0.23871 0.23969 0.24243 0.24827 0.24946 Eigenvalues --- 0.25040 0.25155 0.25799 0.25861 0.26277 Eigenvalues --- 0.27647 0.28429 0.32099 0.33047 0.34357 Eigenvalues --- 0.34456 0.34822 0.34985 0.35261 0.35326 Eigenvalues --- 0.35367 0.35391 0.35449 0.35539 0.35794 Eigenvalues --- 0.35871 0.35907 0.36531 0.37101 0.40027 Eigenvalues --- 0.40587 0.40819 0.41262 0.41921 0.42504 Eigenvalues --- 0.43186 0.44445 0.45081 0.45829 0.45925 Eigenvalues --- 0.46638 0.46674 0.46836 0.47430 0.48659 Eigenvalues --- 0.49308 0.50444 0.51675 0.52384 0.52457 Eigenvalues --- 0.53607 0.54285 0.54502 0.56168 0.57519 Eigenvalues --- 0.59926 0.65595 1.27031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.45633921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.27930 0.72070 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34335 -0.00000 -0.00000 -0.00000 -0.00000 3.34335 R2 3.17571 -0.00000 0.00000 -0.00000 -0.00000 3.17571 R3 2.54587 0.00000 -0.00000 0.00000 0.00000 2.54587 R4 2.59648 -0.00000 -0.00000 0.00000 0.00000 2.59648 R5 1.82652 -0.00000 -0.00000 -0.00000 -0.00000 1.82652 R6 2.65754 0.00000 -0.00000 -0.00000 -0.00000 2.65754 R7 2.56696 0.00000 -0.00000 0.00000 0.00000 2.56696 R8 2.49474 -0.00000 0.00000 -0.00000 0.00000 2.49474 R9 2.55210 0.00000 -0.00000 0.00000 0.00000 2.55210 R10 2.49432 -0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.54307 -0.00000 -0.00000 -0.00000 -0.00000 2.54307 R12 2.72197 0.00000 -0.00000 0.00000 0.00000 2.72197 R13 2.53623 -0.00000 -0.00000 0.00000 -0.00000 2.53623 R14 2.52402 -0.00000 0.00000 -0.00000 -0.00000 2.52402 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04429 0.00000 -0.00000 0.00000 0.00000 2.04429 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92608 0.00000 -0.00000 0.00000 -0.00000 2.92608 R19 2.05568 -0.00000 -0.00000 -0.00000 -0.00000 2.05568 R20 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R21 2.95060 -0.00000 0.00000 -0.00000 -0.00000 2.95060 R22 2.79280 -0.00000 -0.00000 0.00000 -0.00000 2.79280 R23 2.64215 0.00000 0.00000 -0.00000 0.00000 2.64215 R24 2.63744 0.00000 0.00000 0.00000 0.00000 2.63744 R25 2.62005 -0.00000 -0.00000 -0.00000 -0.00000 2.62005 R26 2.04789 0.00000 0.00000 0.00000 0.00000 2.04789 R27 2.63740 0.00000 0.00000 -0.00000 0.00000 2.63740 R28 2.61922 0.00000 -0.00000 0.00000 0.00000 2.61922 R29 2.06056 0.00000 -0.00000 0.00000 0.00000 2.06056 R30 2.58859 0.00000 0.00000 0.00000 0.00000 2.58859 R31 2.60872 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14084 0.00000 -0.00000 0.00000 -0.00000 3.14084 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14062 0.00000 0.00000 -0.00000 0.00000 -3.14062 D102 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 -0.00000 0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 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=-4.548703D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200556 5.357616 7.722624 2 9 0 -0.349273 7.418364 1.467875 3 9 0 2.951194 10.149377 4.814360 4 8 0 2.728572 5.925816 5.047721 5 1 0 1.784020 5.732447 4.979503 6 7 0 5.158695 6.087779 1.633259 7 7 0 4.906173 8.149782 2.526322 8 7 0 4.745483 7.199081 3.471960 9 7 0 1.882066 7.728178 8.746225 10 7 0 -0.104264 9.145839 15.943134 11 6 0 5.152404 7.433117 1.445584 12 6 0 4.894378 5.979830 2.922173 13 6 0 4.413076 7.549073 4.829080 14 6 0 2.912960 7.317262 5.134859 15 6 0 2.013692 8.094612 4.122447 16 6 0 1.193535 7.391199 3.235083 17 6 0 0.434197 8.105915 2.321361 18 6 0 0.418135 9.501380 2.304882 19 6 0 1.256969 10.200115 3.158822 20 6 0 2.044466 9.486402 4.023041 21 6 0 2.561179 7.842537 6.470702 22 6 0 2.205307 7.122093 7.593210 23 6 0 1.769987 5.505041 9.340340 24 6 0 1.643153 6.851894 9.725520 25 6 0 1.271008 7.321208 11.068526 26 6 0 1.071099 6.427688 12.128760 27 6 0 0.717326 6.892783 13.385144 28 6 0 0.559203 8.268424 13.596467 29 6 0 0.758813 9.171297 12.543115 30 6 0 1.111840 8.695863 11.291643 31 6 0 0.193365 8.752270 14.891046 32 1 0 5.340878 7.899641 0.487926 33 1 0 4.803289 5.067383 3.493334 34 1 0 1.167856 6.308449 3.197796 35 1 0 -0.296792 9.996266 1.646898 36 1 0 2.574913 8.920615 6.595637 37 1 0 1.620319 4.621948 9.947138 38 1 0 1.193002 5.359508 11.987039 39 1 0 0.564280 6.196945 14.202524 40 1 0 0.636008 10.235715 12.710570 41 1 0 1.267632 9.385801 10.470040 42 1 0 4.666987 8.597255 4.971202 43 1 0 4.997318 6.932190 5.516105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061883 0.000000 3 F 5.655301 5.436035 0.000000 4 O 2.785096 4.951376 4.235857 0.000000 5 H 2.799771 4.441259 4.571525 0.966552 0.000000 6 N 6.809118 5.668819 5.611510 4.194077 4.765715 7 N 6.489847 5.410637 3.613232 4.005674 4.648596 8 N 5.285432 5.479141 3.704829 2.858698 3.632350 9 N 2.601684 7.619005 4.739705 4.200478 4.263890 10 N 9.340215 14.580032 11.584150 11.709122 11.636928 11 C 7.240327 5.501742 4.855105 4.595901 5.169803 12 C 5.539689 5.628520 4.974078 3.035059 3.737396 13 C 4.250920 5.830502 2.983102 2.349536 3.199171 14 C 3.323290 4.909089 2.850449 1.406312 1.951993 15 C 4.526295 3.617688 2.362141 2.463912 2.523315 16 C 5.028675 2.346065 3.631945 2.790939 2.478533 17 C 6.312433 1.347215 4.089750 4.177323 3.810655 18 C 7.049804 2.372435 3.624054 5.064182 4.819138 19 C 6.720747 3.630076 2.369342 4.899305 4.853114 20 C 5.546003 4.066404 1.374000 3.767724 3.882632 21 C 2.805742 5.803355 2.866547 2.393055 2.698171 22 C 1.769223 6.643295 4.176458 2.860839 2.989994 23 C 1.680514 8.374232 6.591631 4.418429 4.366785 24 C 2.560304 8.513480 6.058371 4.890558 4.878287 25 C 3.989337 9.736901 7.066552 6.349937 6.313758 26 C 4.672768 10.800618 8.419392 7.289733 7.218275 27 C 6.051515 11.976442 9.436837 8.630918 8.552135 28 C 6.757875 12.192238 9.294353 9.125515 9.065508 29 C 6.313472 11.267723 8.093011 8.402026 8.371677 30 C 5.006705 10.013654 6.888477 7.019512 7.005482 31 C 8.181611 13.500195 10.540262 10.550221 10.482758 32 H 8.286396 5.793940 5.430463 5.613542 6.125539 33 H 4.974469 6.014855 5.567946 2.730837 3.430304 34 H 4.737576 2.554646 4.532803 2.450401 1.971273 35 H 8.041658 2.584644 4.539347 6.106308 5.797947 36 H 3.755690 6.091106 2.196450 3.374682 3.660850 37 H 2.413782 9.143146 7.659576 5.189661 5.092878 38 H 4.381826 10.829141 8.802352 7.129713 7.042297 39 H 6.735798 12.825667 10.462156 9.411062 9.314916 40 H 7.150054 11.632130 8.229075 9.037329 9.020353 41 H 4.964365 9.355435 5.950138 6.596013 6.615108 42 H 4.914149 6.231047 2.318971 3.301499 4.064319 43 H 3.894853 6.723880 3.876772 2.525743 3.471686 6 7 8 9 10 6 N 0.000000 7 N 2.261235 0.000000 8 N 2.187820 1.350513 0.000000 9 N 8.001343 6.928938 6.024697 0.000000 10 N 15.550659 14.356443 13.521838 7.599393 0.000000 11 C 1.358379 1.319937 2.080038 8.005094 15.515957 12 C 1.320158 2.205794 1.345737 6.786039 14.302288 13 C 3.592297 2.430369 1.440404 4.667132 12.102819 14 C 4.337759 3.386806 2.477366 3.778037 11.369527 15 C 4.484917 3.304104 2.947506 4.640143 12.054852 16 C 4.470708 3.855058 3.565018 5.564199 12.894092 17 C 5.183361 4.476886 4.553396 6.596809 13.672018 18 C 5.880191 4.692370 5.038709 6.839462 13.652884 19 C 5.870444 4.233274 4.612374 6.141685 12.899733 20 C 5.192313 3.495153 3.582042 5.042439 12.116998 21 C 5.764296 4.599079 3.765325 2.377452 9.926236 22 C 6.731517 5.833025 4.841810 1.342113 8.896679 23 C 8.439314 7.953689 6.794206 2.303882 7.769499 24 C 8.855936 8.010011 6.989421 1.335654 6.853786 25 C 10.279091 9.320419 8.354323 2.435590 5.383536 26 C 11.268519 10.482376 9.435906 3.713553 4.829004 27 C 12.588907 11.706430 10.704722 4.855313 3.506363 28 C 13.001111 11.893626 11.007910 5.056350 2.591697 29 C 12.161086 10.889456 10.102922 4.214341 3.507945 30 C 10.791827 9.566924 8.751638 2.829985 4.828846 31 C 14.405656 13.246130 12.390710 6.454401 1.162054 32 H 2.151237 2.099189 3.122457 8.955014 16.433686 33 H 2.151140 3.232164 2.132589 6.573145 13.989832 34 H 4.292233 4.220948 3.697000 5.771550 13.119174 35 H 6.711095 5.590504 6.048110 7.764798 14.322802 36 H 6.271052 4.752714 4.175214 2.554794 9.726480 37 H 9.153652 8.849348 7.637813 3.340563 7.706604 38 H 11.111159 10.539376 9.408014 4.072871 5.627601 39 H 13.383086 12.609493 11.559920 5.818284 3.488932 40 H 12.663605 11.238521 10.557502 4.853497 3.490746 41 H 10.203236 8.824363 8.114821 2.469166 5.647516 42 H 4.204891 2.496974 2.051531 4.770941 11.977023 43 H 3.976879 3.229496 2.076820 4.557638 11.817331 11 12 13 14 15 11 C 0.000000 12 C 2.087806 0.000000 13 C 3.465270 2.516042 0.000000 14 C 4.317323 3.257410 1.548414 0.000000 15 C 4.177880 3.769789 2.560076 1.561389 0.000000 16 C 4.344733 3.973174 3.595997 2.563403 1.398164 17 C 4.845732 4.977392 4.736054 3.831711 2.395588 18 C 5.237309 5.728796 5.112987 4.359277 2.797917 19 C 5.076010 5.576518 4.447337 3.867541 2.436051 20 C 4.529740 4.650802 3.164374 2.587584 1.395675 21 C 5.668675 4.637407 2.492101 1.477883 2.424373 22 C 6.824619 5.509487 3.563281 2.565610 3.609529 23 C 8.802579 7.154027 5.613862 4.719809 5.830238 24 C 9.011659 7.590552 5.668656 4.785723 5.751180 25 C 10.376838 9.016161 6.989649 6.156657 7.028353 26 C 11.480339 9.978941 8.106271 7.286868 8.232142 27 C 12.748135 11.302875 9.343206 8.547993 9.429873 28 C 13.016881 11.746146 9.604003 8.834234 9.586595 29 C 12.061514 10.947643 8.688590 7.934738 8.581470 30 C 10.717536 9.577706 7.346973 6.561293 7.250670 31 C 14.391410 13.154461 10.977104 10.229302 10.941153 32 H 1.081793 3.132187 4.453014 5.275219 4.931320 33 H 3.148310 1.080316 2.845218 3.365992 4.164343 34 H 4.495748 3.751123 3.838188 2.795586 2.181925 35 H 6.025280 6.686280 6.188530 5.444763 3.883680 36 H 5.948038 5.246186 2.894944 2.195198 2.667193 37 H 9.625731 7.868509 6.523961 5.665127 6.792728 38 H 11.449847 9.811053 8.148585 7.330991 8.366967 39 H 13.613175 12.084834 10.222668 9.433661 10.359049 40 H 12.456015 11.491692 9.143423 8.431683 8.957578 41 H 10.017247 9.040145 6.714747 5.954000 6.520407 42 H 3.744439 3.331836 1.087821 2.177562 2.830725 43 H 4.104159 2.765152 1.092651 2.153643 3.492210 16 17 18 19 20 16 C 0.000000 17 C 1.386471 0.000000 18 C 2.432978 1.395654 0.000000 19 C 2.810667 2.400826 1.386033 0.000000 20 C 2.394752 2.719270 2.365851 1.369822 0.000000 21 C 3.541663 4.670166 4.969754 4.269389 2.993380 22 C 4.482116 5.647754 6.068064 5.480635 4.285082 23 C 6.415921 7.603614 8.203407 7.779336 6.648326 24 C 6.528305 7.606294 7.974103 7.381141 6.294438 25 C 7.834138 8.822069 9.070943 8.417346 7.411151 26 C 8.946553 9.970314 10.314190 9.732705 8.718133 27 C 10.173442 11.133693 11.387119 10.761381 9.804954 28 C 10.417781 11.276969 11.359576 10.637798 9.764218 29 C 9.486685 10.282250 10.249217 9.453655 8.622288 30 C 8.161923 9.015165 9.049418 8.272038 7.370707 31 C 11.777704 12.588596 12.610440 11.868976 11.048938 32 H 5.000583 5.242094 5.486373 5.394828 5.087355 33 H 4.300829 5.449327 6.348410 6.247657 5.236356 34 H 1.083695 2.130088 3.399144 3.892881 3.398361 35 H 3.395554 2.136042 1.090402 2.177531 3.374538 36 H 3.942162 4.849313 4.837309 3.896896 2.686957 37 H 7.273415 8.467430 9.146484 8.793702 7.677091 38 H 8.984681 10.076897 10.559341 10.068415 9.010078 39 H 11.050202 12.034248 12.348868 11.767266 10.799692 40 H 9.908933 10.607188 10.433843 9.571978 8.832801 41 H 7.505233 8.290578 8.210044 7.356435 6.494412 42 H 4.066146 5.017926 5.097003 4.181160 2.926979 43 H 4.458981 5.692635 6.154803 5.497847 4.180021 21 22 23 24 25 21 C 0.000000 22 C 1.380474 0.000000 23 C 3.784798 2.420088 0.000000 24 C 3.523917 2.221660 1.406578 0.000000 25 C 4.803781 3.604217 2.556182 1.470514 0.000000 26 C 6.019614 4.726504 3.019107 2.506543 1.400870 27 C 7.218818 5.984410 4.403903 3.775139 2.420089 28 C 7.413893 6.329520 5.216982 4.262128 2.791840 29 C 6.472120 5.549158 4.972090 3.755068 2.420659 30 C 5.105901 4.165433 3.797643 2.476946 1.401711 31 C 8.794109 7.743630 6.621221 5.691746 4.221482 32 H 6.597241 7.805219 9.841270 10.005203 11.351102 33 H 4.646854 5.270704 6.601511 7.211871 8.656804 34 H 3.873846 4.588898 6.224056 6.567528 7.936291 35 H 6.006299 7.062577 9.145038 8.883389 9.918720 36 H 1.085381 2.089603 4.455047 3.865741 4.925952 37 H 4.831461 3.483376 1.081876 2.241047 2.943727 38 H 6.202202 4.841198 2.712767 2.746692 2.167491 39 H 8.153322 6.872547 5.057005 4.651504 3.403730 40 H 6.954822 6.192311 5.918077 4.623323 3.404980 41 H 4.477682 3.778857 4.072945 2.667585 2.149591 42 H 2.693052 3.887274 6.086359 5.898593 7.094951 43 H 2.770335 3.485076 5.203574 5.382940 6.698216 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.409255 1.400731 0.000000 29 C 2.792240 2.429477 1.401632 0.000000 30 C 2.418066 2.790964 2.408386 1.384503 0.000000 31 C 3.715417 2.449483 1.429643 2.451141 3.715168 32 H 12.486259 13.737875 13.958304 12.959167 11.629232 33 H 9.505274 10.857029 11.416314 10.728394 9.359823 34 H 8.932284 10.214033 10.599260 9.782546 8.438794 35 H 11.156850 12.183860 12.104146 10.978270 9.833433 36 H 6.252326 7.325307 7.314373 6.223629 4.923776 37 H 2.884755 4.218053 5.266911 5.308283 4.320073 38 H 1.084414 2.128825 3.384339 3.876529 3.409022 39 H 2.147233 1.084309 2.158323 3.411489 3.875261 40 H 3.876710 3.411284 2.158923 1.084485 2.147304 41 H 3.397117 3.875022 3.394841 2.145355 1.084120 42 H 8.298678 9.449839 9.559143 8.540329 7.252363 43 H 7.706939 8.957770 9.315290 8.506315 7.180830 31 32 33 34 35 31 C 0.000000 32 H 15.319064 0.000000 33 H 12.835016 4.164513 0.000000 34 H 11.985574 5.223925 3.852786 0.000000 35 H 13.311470 6.125551 7.328986 4.260337 0.000000 36 H 8.632144 6.782115 5.425619 4.510936 5.821833 37 H 6.598332 10.680005 7.209805 6.971558 10.072367 38 H 4.576392 12.485461 9.233771 8.840357 11.429677 39 H 2.672327 14.622081 11.572893 11.021832 13.146103 40 H 2.674138 13.303611 11.359372 10.305297 11.105507 41 H 4.593550 10.883134 8.934429 7.897188 8.981532 42 H 10.883043 4.586998 3.829186 4.541752 6.135742 43 H 10.690190 5.131918 2.758035 4.519777 7.237881 36 37 38 39 40 36 H 0.000000 37 H 5.533745 0.000000 38 H 6.607448 2.210835 0.000000 39 H 8.326209 4.658771 2.450503 0.000000 40 H 6.548377 6.334020 4.960961 4.306128 0.000000 41 H 4.115383 4.805424 4.303241 4.959329 2.478160 42 H 2.668356 7.060112 8.471927 10.383208 8.878692 43 H 3.314705 6.031201 7.669363 9.779892 9.038508 41 42 43 41 H 0.000000 42 H 6.512653 0.000000 43 H 6.668751 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167688 0.0585068 0.0553834 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6496575572 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1316. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3246 1795. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1316. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2835 2589. Error on total polarization charges = 0.01019 SCF Done: E(RPBE1PBE) = -1753.10334361 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000098 0.000000039 0.000000147 2 9 -0.000001519 -0.000000261 0.000000722 3 9 -0.000000445 -0.000000221 -0.000000437 4 8 -0.000000597 -0.000000190 -0.000000032 5 1 -0.000000671 -0.000000128 0.000000253 6 7 -0.000001565 -0.000000576 -0.000000727 7 7 -0.000001182 -0.000000510 -0.000000810 8 7 -0.000000987 -0.000000426 -0.000000683 9 7 0.000000518 0.000000173 0.000000075 10 7 0.000002619 0.000000827 0.000000489 11 6 -0.000001532 -0.000000604 -0.000000827 12 6 -0.000001209 -0.000000465 -0.000000635 13 6 -0.000000592 -0.000000299 -0.000000625 14 6 -0.000000495 -0.000000163 -0.000000224 15 6 -0.000000751 -0.000000220 0.000000012 16 6 -0.000001049 -0.000000232 0.000000279 17 6 -0.000001245 -0.000000230 0.000000440 18 6 -0.000001148 -0.000000225 0.000000355 19 6 -0.000000914 -0.000000333 0.000000031 20 6 -0.000000688 -0.000000148 -0.000000103 21 6 -0.000000100 -0.000000049 -0.000000166 22 6 0.000000149 0.000000044 0.000000062 23 6 0.000000551 0.000000212 0.000000288 24 6 0.000000742 0.000000237 0.000000220 25 6 0.000001144 0.000000382 0.000000262 26 6 0.000001389 0.000000476 0.000000387 27 6 0.000001775 0.000000539 0.000000444 28 6 0.000001915 0.000000601 0.000000366 29 6 0.000001674 0.000000544 0.000000229 30 6 0.000001293 0.000000387 0.000000197 31 6 0.000002270 0.000000773 0.000000561 32 1 -0.000001772 -0.000000689 -0.000000910 33 1 -0.000001105 -0.000000428 -0.000000540 34 1 -0.000001111 -0.000000228 0.000000374 35 1 -0.000001319 -0.000000262 0.000000510 36 1 -0.000000009 -0.000000031 -0.000000213 37 1 0.000000669 0.000000266 0.000000381 38 1 0.000001292 0.000000452 0.000000449 39 1 0.000001959 0.000000661 0.000000567 40 1 0.000001764 0.000000551 0.000000226 41 1 0.000001090 0.000000330 0.000000112 42 1 -0.000000484 -0.000000294 -0.000000775 43 1 -0.000000422 -0.000000281 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002619 RMS 0.000000789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000015 Search for a local minimum. Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 40 DE= 6.82D-12 DEPred=-4.55D-12 R=-1.50D+00 Trust test=-1.50D+00 RLast= 2.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00252 0.00457 0.00522 0.00703 Eigenvalues --- 0.01156 0.01484 0.01537 0.01707 0.01797 Eigenvalues --- 0.01843 0.01878 0.01941 0.02072 0.02077 Eigenvalues --- 0.02088 0.02125 0.02138 0.02145 0.02178 Eigenvalues --- 0.02180 0.02186 0.02210 0.02216 0.02251 Eigenvalues --- 0.02304 0.02394 0.02444 0.02480 0.02506 Eigenvalues --- 0.02533 0.03795 0.04835 0.04996 0.05509 Eigenvalues --- 0.05682 0.06361 0.06723 0.07152 0.07436 Eigenvalues --- 0.07691 0.08499 0.09370 0.11313 0.12773 Eigenvalues --- 0.14837 0.15716 0.15848 0.15923 0.15983 Eigenvalues --- 0.16000 0.16006 0.16011 0.16043 0.16096 Eigenvalues --- 0.16168 0.16422 0.18905 0.21733 0.22050 Eigenvalues --- 0.22582 0.23018 0.23162 0.23726 0.23846 Eigenvalues --- 0.23895 0.23979 0.24257 0.24857 0.24947 Eigenvalues --- 0.25051 0.25166 0.25829 0.25866 0.26279 Eigenvalues --- 0.27653 0.28430 0.32073 0.32946 0.34365 Eigenvalues --- 0.34441 0.34836 0.34985 0.35259 0.35326 Eigenvalues --- 0.35367 0.35394 0.35449 0.35541 0.35795 Eigenvalues --- 0.35868 0.35901 0.36537 0.37292 0.40049 Eigenvalues --- 0.40637 0.40910 0.41328 0.41930 0.42504 Eigenvalues --- 0.43218 0.44452 0.45199 0.45845 0.45945 Eigenvalues --- 0.46636 0.46671 0.46851 0.47464 0.48648 Eigenvalues --- 0.49236 0.50474 0.51699 0.52399 0.52475 Eigenvalues --- 0.53531 0.54338 0.54500 0.56131 0.57497 Eigenvalues --- 0.59916 0.65506 1.27054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.74611431D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69259 0.30741 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34335 0.00000 0.00000 0.00000 0.00000 3.34335 R2 3.17571 0.00000 0.00000 -0.00000 -0.00000 3.17571 R3 2.54587 -0.00000 -0.00000 0.00000 -0.00000 2.54587 R4 2.59648 -0.00000 -0.00000 0.00000 -0.00000 2.59648 R5 1.82652 0.00000 0.00000 -0.00000 0.00000 1.82652 R6 2.65754 0.00000 0.00000 0.00000 0.00000 2.65754 R7 2.56696 -0.00000 -0.00000 0.00000 -0.00000 2.56696 R8 2.49474 0.00000 -0.00000 0.00000 0.00000 2.49474 R9 2.55210 0.00000 -0.00000 0.00000 0.00000 2.55210 R10 2.49432 0.00000 -0.00000 -0.00000 -0.00000 2.49432 R11 2.54307 0.00000 0.00000 -0.00000 0.00000 2.54307 R12 2.72197 0.00000 -0.00000 0.00000 0.00000 2.72197 R13 2.53623 0.00000 0.00000 -0.00000 -0.00000 2.53623 R14 2.52402 0.00000 0.00000 -0.00000 -0.00000 2.52402 R15 2.19596 -0.00000 -0.00000 -0.00000 -0.00000 2.19596 R16 2.04429 -0.00000 -0.00000 0.00000 -0.00000 2.04429 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92608 -0.00000 0.00000 -0.00000 0.00000 2.92608 R19 2.05568 0.00000 0.00000 -0.00000 0.00000 2.05568 R20 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R21 2.95060 0.00000 0.00000 -0.00000 -0.00000 2.95060 R22 2.79280 0.00000 0.00000 0.00000 0.00000 2.79280 R23 2.64215 0.00000 -0.00000 0.00000 0.00000 2.64215 R24 2.63744 0.00000 -0.00000 0.00000 0.00000 2.63744 R25 2.62005 0.00000 0.00000 -0.00000 -0.00000 2.62005 R26 2.04789 -0.00000 -0.00000 0.00000 -0.00000 2.04789 R27 2.63740 -0.00000 -0.00000 0.00000 -0.00000 2.63740 R28 2.61922 -0.00000 -0.00000 0.00000 0.00000 2.61922 R29 2.06056 -0.00000 -0.00000 0.00000 0.00000 2.06056 R30 2.58859 -0.00000 -0.00000 0.00000 0.00000 2.58859 R31 2.60872 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.78574 A5 1.91619 -0.00000 -0.00000 -0.00000 -0.00000 1.91619 A6 2.11312 0.00000 0.00000 -0.00000 -0.00000 2.11312 A7 2.25312 0.00000 -0.00000 0.00000 0.00000 2.25312 A8 1.95702 0.00000 -0.00000 0.00000 -0.00000 1.95702 A9 2.01029 -0.00000 -0.00000 -0.00000 -0.00000 2.01029 A10 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A11 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A12 1.92510 0.00000 0.00000 -0.00000 0.00000 1.92510 A13 2.21696 -0.00000 0.00000 -0.00000 0.00000 2.21696 A14 2.14112 0.00000 -0.00000 0.00000 -0.00000 2.14112 A15 1.95332 -0.00000 0.00000 -0.00000 -0.00000 1.95332 A16 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A17 1.90905 -0.00000 -0.00000 0.00000 0.00000 1.90905 A18 1.92259 0.00000 -0.00000 -0.00000 -0.00000 1.92259 A19 1.88529 -0.00000 -0.00000 0.00000 0.00000 1.88529 A20 1.91458 0.00000 -0.00000 0.00000 0.00000 1.91458 A21 1.83684 -0.00000 -0.00000 0.00000 -0.00000 1.83684 A22 1.95725 0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.06993 D59 3.13778 -0.00000 0.00000 -0.00000 -0.00000 3.13778 D60 -0.05344 -0.00000 0.00000 -0.00000 0.00000 -0.05344 D61 0.05238 0.00000 0.00000 -0.00000 -0.00000 0.05238 D62 -3.13884 0.00000 0.00000 -0.00000 0.00000 -3.13884 D63 -3.10809 0.00000 0.00000 0.00000 0.00000 -3.10809 D64 0.08438 0.00000 -0.00000 0.00000 0.00000 0.08438 D65 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D66 -3.00685 0.00000 -0.00000 0.00000 -0.00000 -3.00685 D67 -0.03627 0.00000 -0.00000 0.00000 -0.00000 -0.03627 D68 3.05192 -0.00000 -0.00000 0.00000 0.00000 3.05192 D69 3.06344 -0.00000 -0.00000 -0.00000 -0.00000 3.06344 D70 -0.04037 -0.00000 0.00000 -0.00000 -0.00000 -0.04037 D71 0.08248 0.00000 -0.00000 0.00000 -0.00000 0.08248 D72 -3.11844 0.00000 -0.00000 0.00000 -0.00000 -3.11844 D73 -3.06572 0.00000 -0.00000 0.00000 0.00000 -3.06572 D74 0.01655 0.00000 -0.00000 0.00000 -0.00000 0.01655 D75 0.00305 -0.00000 0.00000 -0.00000 0.00000 0.00305 D76 3.13494 -0.00000 -0.00000 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-0.00360 D95 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D96 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14062 -0.00000 -0.00000 0.00000 0.00000 -3.14062 D102 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.969842D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200555 5.357616 7.722624 2 9 0 -0.349272 7.418366 1.467873 3 9 0 2.951194 10.149377 4.814361 4 8 0 2.728571 5.925816 5.047721 5 1 0 1.784019 5.732447 4.979502 6 7 0 5.158694 6.087778 1.633259 7 7 0 4.906174 8.149781 2.526322 8 7 0 4.745483 7.199080 3.471960 9 7 0 1.882066 7.728178 8.746225 10 7 0 -0.104263 9.145838 15.943135 11 6 0 5.152405 7.433116 1.445585 12 6 0 4.894377 5.979829 2.922174 13 6 0 4.413076 7.549072 4.829081 14 6 0 2.912959 7.317262 5.134859 15 6 0 2.013692 8.094613 4.122447 16 6 0 1.193536 7.391200 3.235082 17 6 0 0.434198 8.105916 2.321360 18 6 0 0.418136 9.501381 2.304881 19 6 0 1.256970 10.200116 3.158821 20 6 0 2.044466 9.486403 4.023041 21 6 0 2.561178 7.842537 6.470701 22 6 0 2.205306 7.122093 7.593209 23 6 0 1.769986 5.505041 9.340340 24 6 0 1.643152 6.851894 9.725520 25 6 0 1.271008 7.321208 11.068526 26 6 0 1.071103 6.427688 12.128761 27 6 0 0.717330 6.892783 13.385145 28 6 0 0.559203 8.268424 13.596467 29 6 0 0.758809 9.171297 12.543115 30 6 0 1.111836 8.695863 11.291643 31 6 0 0.193365 8.752270 14.891046 32 1 0 5.340879 7.899640 0.487927 33 1 0 4.803287 5.067382 3.493334 34 1 0 1.167856 6.308450 3.197795 35 1 0 -0.296790 9.996268 1.646897 36 1 0 2.574912 8.920615 6.595637 37 1 0 1.620318 4.621949 9.947138 38 1 0 1.193009 5.359509 11.987040 39 1 0 0.564287 6.196945 14.202526 40 1 0 0.636002 10.235715 12.710569 41 1 0 1.267625 9.385800 10.470039 42 1 0 4.666987 8.597254 4.971202 43 1 0 4.997316 6.932189 5.516106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061884 0.000000 3 F 5.655301 5.436035 0.000000 4 O 2.785096 4.951376 4.235857 0.000000 5 H 2.799771 4.441260 4.571525 0.966552 0.000000 6 N 6.809118 5.668819 5.611510 4.194076 4.765715 7 N 6.489847 5.410637 3.613232 4.005674 4.648596 8 N 5.285432 5.479140 3.704830 2.858698 3.632350 9 N 2.601684 7.619006 4.739705 4.200478 4.263890 10 N 9.340215 14.580034 11.584150 11.709122 11.636928 11 C 7.240327 5.501741 4.855106 4.595901 5.169804 12 C 5.539688 5.628520 4.974079 3.035059 3.737396 13 C 4.250920 5.830502 2.983103 2.349536 3.199171 14 C 3.323290 4.909089 2.850449 1.406312 1.951993 15 C 4.526295 3.617688 2.362141 2.463912 2.523315 16 C 5.028676 2.346065 3.631945 2.790939 2.478534 17 C 6.312434 1.347215 4.089750 4.177323 3.810655 18 C 7.049805 2.372435 3.624054 5.064182 4.819138 19 C 6.720748 3.630076 2.369342 4.899305 4.853115 20 C 5.546004 4.066404 1.374000 3.767724 3.882632 21 C 2.805742 5.803355 2.866547 2.393055 2.698171 22 C 1.769223 6.643296 4.176458 2.860839 2.989994 23 C 1.680514 8.374234 6.591631 4.418429 4.366785 24 C 2.560304 8.513482 6.058371 4.890558 4.878287 25 C 3.989337 9.736903 7.066552 6.349937 6.313759 26 C 4.672768 10.800621 8.419392 7.289733 7.218276 27 C 6.051515 11.976445 9.436837 8.630918 8.552136 28 C 6.757875 12.192240 9.294353 9.125515 9.065508 29 C 6.313472 11.267723 8.093012 8.402026 8.371677 30 C 5.006705 10.013654 6.888478 7.019512 7.005482 31 C 8.181611 13.500197 10.540262 10.550221 10.482758 32 H 8.286396 5.793940 5.430464 5.613542 6.125539 33 H 4.974469 6.014855 5.567947 2.730837 3.430304 34 H 4.737577 2.554646 4.532803 2.450401 1.971273 35 H 8.041659 2.584644 4.539347 6.106308 5.797947 36 H 3.755690 6.091106 2.196450 3.374682 3.660850 37 H 2.413782 9.143148 7.659576 5.189661 5.092878 38 H 4.381826 10.829146 8.802352 7.129713 7.042298 39 H 6.735798 12.825671 10.462156 9.411062 9.314917 40 H 7.150054 11.632129 8.229075 9.037329 9.020352 41 H 4.964365 9.355433 5.950139 6.596013 6.615107 42 H 4.914149 6.231046 2.318971 3.301499 4.064319 43 H 3.894852 6.723880 3.876772 2.525743 3.471686 6 7 8 9 10 6 N 0.000000 7 N 2.261235 0.000000 8 N 2.187820 1.350513 0.000000 9 N 8.001343 6.928937 6.024697 0.000000 10 N 15.550659 14.356443 13.521838 7.599393 0.000000 11 C 1.358379 1.319937 2.080038 8.005094 15.515957 12 C 1.320158 2.205794 1.345737 6.786038 14.302288 13 C 3.592297 2.430369 1.440404 4.667131 12.102819 14 C 4.337759 3.386806 2.477366 3.778037 11.369527 15 C 4.484916 3.304104 2.947506 4.640143 12.054853 16 C 4.470708 3.855058 3.565018 5.564200 12.894093 17 C 5.183361 4.476886 4.553396 6.596810 13.672020 18 C 5.880191 4.692370 5.038709 6.839463 13.652886 19 C 5.870444 4.233275 4.612374 6.141686 12.899734 20 C 5.192314 3.495153 3.582042 5.042439 12.116998 21 C 5.764296 4.599080 3.765325 2.377452 9.926236 22 C 6.731517 5.833025 4.841810 1.342113 8.896679 23 C 8.439313 7.953688 6.794205 2.303882 7.769499 24 C 8.855935 8.010011 6.989421 1.335654 6.853786 25 C 10.279091 9.320419 8.354322 2.435590 5.383536 26 C 11.268517 10.482375 9.435905 3.713553 4.829004 27 C 12.588906 11.706429 10.704721 4.855313 3.506364 28 C 13.001110 11.893626 11.007909 5.056350 2.591697 29 C 12.161086 10.889456 10.102923 4.214341 3.507945 30 C 10.791827 9.566924 8.751638 2.829985 4.828846 31 C 14.405656 13.246130 12.390710 6.454401 1.162054 32 H 2.151237 2.099189 3.122457 8.955014 16.433686 33 H 2.151140 3.232164 2.132589 6.573145 13.989831 34 H 4.292232 4.220947 3.696999 5.771551 13.119175 35 H 6.711095 5.590504 6.048110 7.764799 14.322804 36 H 6.271052 4.752714 4.175215 2.554794 9.726480 37 H 9.153651 8.849347 7.637812 3.340563 7.706604 38 H 11.111157 10.539374 9.408012 4.072871 5.627601 39 H 13.383085 12.609492 11.559918 5.818284 3.488933 40 H 12.663606 11.238522 10.557503 4.853497 3.490746 41 H 10.203237 8.824365 8.114822 2.469166 5.647516 42 H 4.204891 2.496974 2.051531 4.770941 11.977023 43 H 3.976879 3.229496 2.076820 4.557637 11.817330 11 12 13 14 15 11 C 0.000000 12 C 2.087806 0.000000 13 C 3.465270 2.516042 0.000000 14 C 4.317323 3.257410 1.548414 0.000000 15 C 4.177880 3.769789 2.560076 1.561389 0.000000 16 C 4.344733 3.973173 3.595997 2.563403 1.398164 17 C 4.845732 4.977391 4.736054 3.831711 2.395588 18 C 5.237309 5.728796 5.112987 4.359277 2.797917 19 C 5.076010 5.576518 4.447337 3.867541 2.436051 20 C 4.529741 4.650802 3.164374 2.587584 1.395675 21 C 5.668675 4.637407 2.492101 1.477883 2.424373 22 C 6.824618 5.509487 3.563281 2.565610 3.609530 23 C 8.802578 7.154026 5.613862 4.719809 5.830239 24 C 9.011659 7.590552 5.668655 4.785723 5.751181 25 C 10.376838 9.016160 6.989649 6.156657 7.028353 26 C 11.480338 9.978940 8.106270 7.286867 8.232143 27 C 12.748134 11.302874 9.343205 8.547993 9.429874 28 C 13.016881 11.746145 9.604003 8.834234 9.586595 29 C 12.061514 10.947643 8.688590 7.934738 8.581470 30 C 10.717536 9.577706 7.346974 6.561293 7.250670 31 C 14.391410 13.154461 10.977103 10.229303 10.941153 32 H 1.081793 3.132187 4.453014 5.275219 4.931320 33 H 3.148310 1.080316 2.845218 3.365992 4.164342 34 H 4.495747 3.751123 3.838188 2.795586 2.181925 35 H 6.025280 6.686279 6.188530 5.444763 3.883680 36 H 5.948039 5.246186 2.894944 2.195198 2.667193 37 H 9.625731 7.868508 6.523960 5.665127 6.792729 38 H 11.449845 9.811051 8.148583 7.330990 8.366968 39 H 13.613173 12.084832 10.222666 9.433661 10.359050 40 H 12.456016 11.491693 9.143424 8.431684 8.957577 41 H 10.017248 9.040146 6.714748 5.954000 6.520407 42 H 3.744439 3.331836 1.087821 2.177562 2.830725 43 H 4.104159 2.765152 1.092651 2.153643 3.492210 16 17 18 19 20 16 C 0.000000 17 C 1.386471 0.000000 18 C 2.432978 1.395654 0.000000 19 C 2.810667 2.400827 1.386033 0.000000 20 C 2.394752 2.719270 2.365851 1.369822 0.000000 21 C 3.541664 4.670166 4.969754 4.269390 2.993381 22 C 4.482116 5.647754 6.068064 5.480635 4.285082 23 C 6.415922 7.603615 8.203409 7.779337 6.648326 24 C 6.528306 7.606295 7.974104 7.381142 6.294438 25 C 7.834139 8.822071 9.070944 8.417347 7.411151 26 C 8.946555 9.970316 10.314192 9.732706 8.718134 27 C 10.173443 11.133696 11.387122 10.761382 9.804954 28 C 10.417782 11.276971 11.359578 10.637799 9.764218 29 C 9.486685 10.282251 10.249217 9.453655 8.622288 30 C 8.161923 9.015165 9.049418 8.272038 7.370707 31 C 11.777705 12.588597 12.610442 11.868977 11.048939 32 H 5.000583 5.242094 5.486373 5.394829 5.087356 33 H 4.300828 5.449326 6.348410 6.247657 5.236356 34 H 1.083695 2.130088 3.399144 3.892881 3.398361 35 H 3.395554 2.136042 1.090402 2.177531 3.374538 36 H 3.942162 4.849313 4.837309 3.896896 2.686957 37 H 7.273416 8.467431 9.146485 8.793703 7.677091 38 H 8.984683 10.076901 10.559344 10.068417 9.010079 39 H 11.050204 12.034251 12.348871 11.767268 10.799693 40 H 9.908933 10.607188 10.433842 9.571977 8.832801 41 H 7.505232 8.290577 8.210042 7.356434 6.494411 42 H 4.066146 5.017926 5.097003 4.181161 2.926979 43 H 4.458980 5.692635 6.154803 5.497848 4.180021 21 22 23 24 25 21 C 0.000000 22 C 1.380474 0.000000 23 C 3.784798 2.420088 0.000000 24 C 3.523917 2.221660 1.406578 0.000000 25 C 4.803781 3.604217 2.556182 1.470514 0.000000 26 C 6.019614 4.726504 3.019107 2.506543 1.400870 27 C 7.218818 5.984410 4.403903 3.775139 2.420089 28 C 7.413894 6.329520 5.216982 4.262128 2.791840 29 C 6.472120 5.549158 4.972090 3.755068 2.420659 30 C 5.105901 4.165433 3.797642 2.476946 1.401711 31 C 8.794109 7.743630 6.621221 5.691746 4.221482 32 H 6.597241 7.805219 9.841270 10.005203 11.351102 33 H 4.646854 5.270704 6.601510 7.211870 8.656804 34 H 3.873846 4.588898 6.224057 6.567529 7.936292 35 H 6.006299 7.062577 9.145039 8.883390 9.918721 36 H 1.085381 2.089603 4.455047 3.865741 4.925952 37 H 4.831461 3.483376 1.081876 2.241047 2.943727 38 H 6.202202 4.841198 2.712767 2.746692 2.167491 39 H 8.153322 6.872547 5.057005 4.651504 3.403730 40 H 6.954822 6.192312 5.918077 4.623323 3.404980 41 H 4.477682 3.778857 4.072945 2.667585 2.149591 42 H 2.693052 3.887274 6.086358 5.898593 7.094950 43 H 2.770335 3.485075 5.203573 5.382939 6.698215 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.409255 1.400731 0.000000 29 C 2.792240 2.429477 1.401632 0.000000 30 C 2.418066 2.790964 2.408386 1.384503 0.000000 31 C 3.715417 2.449483 1.429643 2.451141 3.715168 32 H 12.486258 13.737874 13.958304 12.959168 11.629232 33 H 9.505273 10.857027 11.416313 10.728394 9.359823 34 H 8.932286 10.214035 10.599261 9.782546 8.438794 35 H 11.156853 12.183863 12.104148 10.978271 9.833433 36 H 6.252326 7.325307 7.314373 6.223629 4.923776 37 H 2.884755 4.218053 5.266911 5.308283 4.320073 38 H 1.084414 2.128825 3.384339 3.876529 3.409022 39 H 2.147233 1.084309 2.158323 3.411489 3.875261 40 H 3.876710 3.411284 2.158923 1.084485 2.147304 41 H 3.397117 3.875022 3.394841 2.145355 1.084120 42 H 8.298677 9.449838 9.559143 8.540330 7.252364 43 H 7.706937 8.957768 9.315289 8.506316 7.180831 31 32 33 34 35 31 C 0.000000 32 H 15.319064 0.000000 33 H 12.835015 4.164513 0.000000 34 H 11.985575 5.223925 3.852785 0.000000 35 H 13.311471 6.125551 7.328986 4.260337 0.000000 36 H 8.632144 6.782115 5.425619 4.510936 5.821833 37 H 6.598332 10.680005 7.209804 6.971559 10.072368 38 H 4.576392 12.485460 9.233769 8.840360 11.429681 39 H 2.672327 14.622080 11.572891 11.021835 13.146107 40 H 2.674138 13.303612 11.359372 10.305297 11.105506 41 H 4.593550 10.883135 8.934430 7.897187 8.981531 42 H 10.883043 4.586998 3.829186 4.541752 6.135742 43 H 10.690189 5.131918 2.758035 4.519777 7.237881 36 37 38 39 40 36 H 0.000000 37 H 5.533745 0.000000 38 H 6.607448 2.210835 0.000000 39 H 8.326209 4.658771 2.450503 0.000000 40 H 6.548378 6.334020 4.960961 4.306128 0.000000 41 H 4.115384 4.805424 4.303241 4.959329 2.478160 42 H 2.668357 7.060111 8.471924 10.383206 8.878693 43 H 3.314705 6.031200 7.669360 9.779889 9.038509 41 42 43 41 H 0.000000 42 H 6.512654 0.000000 43 H 6.668752 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167688 0.0585068 0.0553834 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6496374406 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 767 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2482 1735. Error on total polarization charges = 0.01019 SCF Done: E(RPBE1PBE) = -1753.10334361 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 0.000000109 0.000000066 0.000000134 2 9 -0.000001535 -0.000000267 0.000000737 3 9 -0.000000405 -0.000000200 -0.000000420 4 8 -0.000000577 -0.000000166 -0.000000025 5 1 -0.000000693 -0.000000145 0.000000250 6 7 -0.000001556 -0.000000559 -0.000000752 7 7 -0.000001219 -0.000000531 -0.000000784 8 7 -0.000000971 -0.000000399 -0.000000686 9 7 0.000000531 0.000000246 0.000000040 10 7 0.000002613 0.000000835 0.000000502 11 6 -0.000001550 -0.000000627 -0.000000831 12 6 -0.000001188 -0.000000445 -0.000000622 13 6 -0.000000590 -0.000000315 -0.000000652 14 6 -0.000000470 -0.000000135 -0.000000246 15 6 -0.000000759 -0.000000210 -0.000000009 16 6 -0.000001037 -0.000000245 0.000000301 17 6 -0.000001233 -0.000000184 0.000000436 18 6 -0.000001102 -0.000000116 0.000000421 19 6 -0.000000941 -0.000000549 0.000000000 20 6 -0.000000759 -0.000000097 -0.000000172 21 6 -0.000000085 -0.000000049 -0.000000191 22 6 0.000000149 -0.000000015 0.000000083 23 6 0.000000544 0.000000179 0.000000279 24 6 0.000000724 0.000000198 0.000000232 25 6 0.000001141 0.000000411 0.000000272 26 6 0.000001302 0.000000447 0.000000430 27 6 0.000001679 0.000000637 0.000000455 28 6 0.000001900 0.000000600 0.000000423 29 6 0.000001736 0.000000494 0.000000319 30 6 0.000001364 0.000000434 0.000000224 31 6 0.000002313 0.000000718 0.000000411 32 1 -0.000001780 -0.000000688 -0.000000908 33 1 -0.000001097 -0.000000438 -0.000000535 34 1 -0.000001112 -0.000000227 0.000000377 35 1 -0.000001318 -0.000000281 0.000000522 36 1 -0.000000008 -0.000000017 -0.000000208 37 1 0.000000664 0.000000248 0.000000400 38 1 0.000001242 0.000000430 0.000000423 39 1 0.000001909 0.000000659 0.000000529 40 1 0.000001823 0.000000547 0.000000227 41 1 0.000001148 0.000000331 0.000000118 42 1 -0.000000486 -0.000000295 -0.000000770 43 1 -0.000000420 -0.000000281 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002613 RMS 0.000000789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000084 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 41 Trust test= 0.00D+00 RLast= 6.79D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00041 0.00353 0.00497 0.00526 0.00705 Eigenvalues --- 0.01158 0.01495 0.01533 0.01705 0.01789 Eigenvalues --- 0.01799 0.01848 0.01948 0.02073 0.02076 Eigenvalues --- 0.02100 0.02123 0.02138 0.02145 0.02179 Eigenvalues --- 0.02181 0.02195 0.02210 0.02218 0.02283 Eigenvalues --- 0.02353 0.02401 0.02451 0.02505 0.02510 Eigenvalues --- 0.02566 0.03776 0.04839 0.04989 0.05505 Eigenvalues --- 0.05768 0.06373 0.06712 0.07155 0.07436 Eigenvalues --- 0.07694 0.08499 0.09319 0.11283 0.12793 Eigenvalues --- 0.14872 0.15721 0.15807 0.15928 0.15977 Eigenvalues --- 0.15998 0.16003 0.16007 0.16045 0.16100 Eigenvalues --- 0.16171 0.16282 0.18779 0.21504 0.22044 Eigenvalues --- 0.22586 0.23018 0.23222 0.23682 0.23828 Eigenvalues --- 0.23870 0.23964 0.24195 0.24788 0.24945 Eigenvalues --- 0.25019 0.25149 0.25845 0.25890 0.26272 Eigenvalues --- 0.27641 0.28455 0.32082 0.33078 0.34331 Eigenvalues --- 0.34417 0.34778 0.34986 0.35251 0.35326 Eigenvalues --- 0.35366 0.35392 0.35449 0.35539 0.35797 Eigenvalues --- 0.35871 0.35906 0.36471 0.36887 0.40013 Eigenvalues --- 0.40604 0.40778 0.41250 0.41932 0.42505 Eigenvalues --- 0.43185 0.44448 0.45076 0.45810 0.45855 Eigenvalues --- 0.46643 0.46663 0.46831 0.47461 0.48631 Eigenvalues --- 0.49214 0.50523 0.51668 0.52310 0.52424 Eigenvalues --- 0.53457 0.54261 0.54484 0.56092 0.57465 Eigenvalues --- 0.59897 0.65685 1.26990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.04556748D-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: 0.10978 0.89022 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34335 0.00000 -0.00000 0.00000 0.00000 3.34335 R2 3.17571 0.00000 0.00000 0.00000 0.00000 3.17571 R3 2.54587 -0.00000 0.00000 -0.00000 -0.00000 2.54587 R4 2.59648 0.00000 0.00000 -0.00000 -0.00000 2.59648 R5 1.82652 0.00000 -0.00000 0.00000 0.00000 1.82652 R6 2.65754 0.00000 -0.00000 0.00000 0.00000 2.65754 R7 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R8 2.49474 0.00000 -0.00000 0.00000 0.00000 2.49474 R9 2.55210 -0.00000 -0.00000 0.00000 -0.00000 2.55210 R10 2.49432 -0.00000 0.00000 -0.00000 0.00000 2.49432 R11 2.54307 -0.00000 -0.00000 -0.00000 -0.00000 2.54307 R12 2.72197 -0.00000 -0.00000 0.00000 -0.00000 2.72197 R13 2.53623 0.00000 0.00000 -0.00000 -0.00000 2.53623 R14 2.52402 0.00000 0.00000 0.00000 0.00000 2.52402 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04429 -0.00000 0.00000 -0.00000 -0.00000 2.04429 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92608 0.00000 -0.00000 -0.00000 -0.00000 2.92608 R19 2.05568 0.00000 -0.00000 0.00000 0.00000 2.05568 R20 2.06481 0.00000 -0.00000 0.00000 0.00000 2.06481 R21 2.95060 -0.00000 0.00000 0.00000 0.00000 2.95060 R22 2.79280 0.00000 -0.00000 0.00000 0.00000 2.79280 R23 2.64215 -0.00000 -0.00000 0.00000 0.00000 2.64215 R24 2.63744 -0.00000 -0.00000 0.00000 0.00000 2.63744 R25 2.62005 -0.00000 0.00000 0.00000 0.00000 2.62005 R26 2.04789 0.00000 0.00000 -0.00000 0.00000 2.04789 R27 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R28 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R29 2.06056 -0.00000 -0.00000 -0.00000 -0.00000 2.06056 R30 2.58859 -0.00000 -0.00000 -0.00000 -0.00000 2.58859 R31 2.60872 0.00000 0.00000 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0.06993 D59 3.13778 0.00000 0.00000 -0.00000 -0.00000 3.13778 D60 -0.05344 0.00000 -0.00000 -0.00000 -0.00000 -0.05344 D61 0.05238 -0.00000 0.00000 0.00000 0.00000 0.05238 D62 -3.13884 -0.00000 -0.00000 -0.00000 -0.00000 -3.13884 D63 -3.10809 -0.00000 -0.00000 0.00000 0.00000 -3.10809 D64 0.08438 -0.00000 -0.00000 0.00000 0.00000 0.08438 D65 0.08386 0.00000 -0.00000 0.00000 0.00000 0.08386 D66 -3.00685 0.00000 0.00000 0.00000 0.00000 -3.00685 D67 -0.03627 -0.00000 0.00000 -0.00000 -0.00000 -0.03627 D68 3.05192 -0.00000 -0.00000 -0.00000 -0.00000 3.05192 D69 3.06344 0.00000 0.00000 -0.00000 -0.00000 3.06344 D70 -0.04037 0.00000 0.00000 -0.00000 -0.00000 -0.04037 D71 0.08248 -0.00000 0.00000 0.00000 0.00000 0.08248 D72 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D73 -3.06572 -0.00000 -0.00000 0.00000 -0.00000 -3.06572 D74 0.01655 -0.00000 0.00000 0.00000 0.00000 0.01655 D75 0.00305 0.00000 -0.00000 0.00000 -0.00000 0.00305 D76 3.13494 0.00000 0.00000 -0.00000 0.00000 3.13494 D77 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-0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D96 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14062 0.00000 -0.00000 0.00000 0.00000 -3.14062 D102 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.260582D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200556 5.357616 7.722624 2 9 0 -0.349273 7.418364 1.467876 3 9 0 2.951195 10.149377 4.814360 4 8 0 2.728573 5.925816 5.047721 5 1 0 1.784021 5.732447 4.979503 6 7 0 5.158694 6.087780 1.633258 7 7 0 4.906173 8.149782 2.526321 8 7 0 4.745483 7.199081 3.471960 9 7 0 1.882066 7.728177 8.746225 10 7 0 -0.104265 9.145839 15.943134 11 6 0 5.152404 7.433117 1.445584 12 6 0 4.894378 5.979830 2.922173 13 6 0 4.413077 7.549072 4.829080 14 6 0 2.912960 7.317261 5.134859 15 6 0 2.013692 8.094612 4.122447 16 6 0 1.193535 7.391199 3.235084 17 6 0 0.434196 8.105915 2.321362 18 6 0 0.418135 9.501380 2.304883 19 6 0 1.256969 10.200115 3.158822 20 6 0 2.044466 9.486402 4.023042 21 6 0 2.561179 7.842536 6.470702 22 6 0 2.205307 7.122093 7.593210 23 6 0 1.769987 5.505041 9.340340 24 6 0 1.643153 6.851893 9.725520 25 6 0 1.271008 7.321207 11.068526 26 6 0 1.071099 6.427688 12.128760 27 6 0 0.717326 6.892784 13.385144 28 6 0 0.559203 8.268424 13.596466 29 6 0 0.758812 9.171297 12.543115 30 6 0 1.111840 8.695863 11.291643 31 6 0 0.193364 8.752271 14.891045 32 1 0 5.340877 7.899642 0.487926 33 1 0 4.803289 5.067383 3.493333 34 1 0 1.167856 6.308450 3.197796 35 1 0 -0.296793 9.996267 1.646900 36 1 0 2.574914 8.920615 6.595638 37 1 0 1.620319 4.621948 9.947138 38 1 0 1.193002 5.359508 11.987039 39 1 0 0.564280 6.196945 14.202524 40 1 0 0.636008 10.235716 12.710570 41 1 0 1.267632 9.385800 10.470040 42 1 0 4.666987 8.597255 4.971202 43 1 0 4.997318 6.932189 5.516105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061883 0.000000 3 F 5.655302 5.436035 0.000000 4 O 2.785096 4.951376 4.235858 0.000000 5 H 2.799770 4.441259 4.571525 0.966553 0.000000 6 N 6.809119 5.668820 5.611509 4.194077 4.765715 7 N 6.489847 5.410637 3.613231 4.005674 4.648596 8 N 5.285433 5.479141 3.704829 2.858698 3.632350 9 N 2.601684 7.619005 4.739705 4.200478 4.263889 10 N 9.340215 14.580031 11.584150 11.709122 11.636927 11 C 7.240328 5.501742 4.855105 4.595901 5.169804 12 C 5.539689 5.628520 4.974078 3.035059 3.737396 13 C 4.250921 5.830502 2.983103 2.349536 3.199171 14 C 3.323291 4.909089 2.850449 1.406312 1.951993 15 C 4.526295 3.617688 2.362141 2.463912 2.523315 16 C 5.028675 2.346065 3.631945 2.790939 2.478534 17 C 6.312433 1.347215 4.089750 4.177323 3.810655 18 C 7.049804 2.372435 3.624054 5.064182 4.819138 19 C 6.720747 3.630076 2.369342 4.899305 4.853114 20 C 5.546003 4.066404 1.374000 3.767724 3.882632 21 C 2.805742 5.803354 2.866547 2.393055 2.698171 22 C 1.769223 6.643295 4.176458 2.860839 2.989994 23 C 1.680514 8.374232 6.591631 4.418429 4.366785 24 C 2.560304 8.513480 6.058371 4.890558 4.878287 25 C 3.989337 9.736900 7.066552 6.349938 6.313758 26 C 4.672768 10.800618 8.419392 7.289733 7.218275 27 C 6.051515 11.976441 9.436837 8.630919 8.552135 28 C 6.757875 12.192237 9.294353 9.125516 9.065507 29 C 6.313472 11.267721 8.093011 8.402026 8.371677 30 C 5.006705 10.013653 6.888477 7.019512 7.005482 31 C 8.181612 13.500194 10.540262 10.550221 10.482757 32 H 8.286397 5.793940 5.430463 5.613542 6.125539 33 H 4.974470 6.014856 5.567947 2.730838 3.430305 34 H 4.737576 2.554646 4.532803 2.450401 1.971273 35 H 8.041658 2.584644 4.539347 6.106308 5.797947 36 H 3.755690 6.091106 2.196450 3.374682 3.660850 37 H 2.413782 9.143146 7.659576 5.189661 5.092877 38 H 4.381827 10.829141 8.802353 7.129714 7.042297 39 H 6.735799 12.825666 10.462156 9.411063 9.314916 40 H 7.150054 11.632128 8.229075 9.037329 9.020352 41 H 4.964364 9.355434 5.950138 6.596013 6.615107 42 H 4.914150 6.231047 2.318971 3.301499 4.064319 43 H 3.894854 6.723880 3.876772 2.525743 3.471686 6 7 8 9 10 6 N 0.000000 7 N 2.261235 0.000000 8 N 2.187820 1.350513 0.000000 9 N 8.001344 6.928938 6.024697 0.000000 10 N 15.550659 14.356444 13.521838 7.599393 0.000000 11 C 1.358379 1.319937 2.080038 8.005094 15.515958 12 C 1.320158 2.205794 1.345737 6.786039 14.302289 13 C 3.592297 2.430369 1.440404 4.667132 12.102819 14 C 4.337759 3.386806 2.477366 3.778037 11.369527 15 C 4.484917 3.304104 2.947506 4.640143 12.054852 16 C 4.470708 3.855058 3.565018 5.564199 12.894091 17 C 5.183362 4.476886 4.553396 6.596809 13.672017 18 C 5.880191 4.692370 5.038710 6.839462 13.652883 19 C 5.870444 4.233274 4.612374 6.141685 12.899731 20 C 5.192314 3.495153 3.582042 5.042439 12.116997 21 C 5.764297 4.599079 3.765325 2.377453 9.926236 22 C 6.731517 5.833025 4.841810 1.342113 8.896679 23 C 8.439315 7.953689 6.794206 2.303882 7.769499 24 C 8.855936 8.010011 6.989421 1.335654 6.853786 25 C 10.279092 9.320419 8.354323 2.435589 5.383536 26 C 11.268519 10.482377 9.435907 3.713553 4.829004 27 C 12.588908 11.706430 10.704723 4.855313 3.506364 28 C 13.001111 11.893626 11.007910 5.056350 2.591697 29 C 12.161086 10.889456 10.102923 4.214340 3.507945 30 C 10.791827 9.566924 8.751638 2.829985 4.828846 31 C 14.405657 13.246130 12.390711 6.454401 1.162054 32 H 2.151237 2.099189 3.122457 8.955015 16.433686 33 H 2.151140 3.232164 2.132589 6.573146 13.989833 34 H 4.292233 4.220948 3.697000 5.771550 13.119173 35 H 6.711095 5.590505 6.048111 7.764798 14.322800 36 H 6.271052 4.752714 4.175215 2.554794 9.726480 37 H 9.153653 8.849348 7.637814 3.340563 7.706604 38 H 11.111160 10.539376 9.408014 4.072871 5.627601 39 H 13.383087 12.609494 11.559920 5.818284 3.488933 40 H 12.663605 11.238520 10.557502 4.853497 3.490746 41 H 10.203236 8.824363 8.114821 2.469166 5.647516 42 H 4.204891 2.496974 2.051531 4.770942 11.977023 43 H 3.976879 3.229496 2.076820 4.557639 11.817332 11 12 13 14 15 11 C 0.000000 12 C 2.087806 0.000000 13 C 3.465270 2.516042 0.000000 14 C 4.317323 3.257410 1.548414 0.000000 15 C 4.177880 3.769789 2.560076 1.561389 0.000000 16 C 4.344733 3.973174 3.595997 2.563403 1.398164 17 C 4.845733 4.977392 4.736055 3.831711 2.395588 18 C 5.237309 5.728797 5.112987 4.359277 2.797917 19 C 5.076010 5.576518 4.447337 3.867541 2.436051 20 C 4.529740 4.650802 3.164374 2.587584 1.395675 21 C 5.668675 4.637407 2.492101 1.477883 2.424373 22 C 6.824619 5.509487 3.563281 2.565610 3.609529 23 C 8.802579 7.154028 5.613863 4.719810 5.830238 24 C 9.011660 7.590553 5.668656 4.785723 5.751180 25 C 10.376838 9.016162 6.989650 6.156657 7.028353 26 C 11.480339 9.978942 8.106272 7.286868 8.232142 27 C 12.748136 11.302876 9.343207 8.547993 9.429873 28 C 13.016881 11.746146 9.604003 8.834234 9.586594 29 C 12.061514 10.947643 8.688590 7.934738 8.581469 30 C 10.717536 9.577706 7.346973 6.561293 7.250669 31 C 14.391410 13.154462 10.977104 10.229303 10.941152 32 H 1.081793 3.132187 4.453014 5.275219 4.931320 33 H 3.148310 1.080316 2.845218 3.365992 4.164343 34 H 4.495748 3.751123 3.838188 2.795586 2.181925 35 H 6.025281 6.686280 6.188530 5.444763 3.883680 36 H 5.948038 5.246186 2.894944 2.195198 2.667193 37 H 9.625732 7.868509 6.523961 5.665127 6.792728 38 H 11.449847 9.811054 8.148586 7.330991 8.366967 39 H 13.613175 12.084834 10.222668 9.433661 10.359049 40 H 12.456015 11.491692 9.143423 8.431683 8.957577 41 H 10.017247 9.040145 6.714747 5.954000 6.520407 42 H 3.744440 3.331836 1.087821 2.177562 2.830725 43 H 4.104159 2.765152 1.092651 2.153642 3.492210 16 17 18 19 20 16 C 0.000000 17 C 1.386471 0.000000 18 C 2.432978 1.395654 0.000000 19 C 2.810667 2.400826 1.386033 0.000000 20 C 2.394752 2.719270 2.365851 1.369822 0.000000 21 C 3.541663 4.670165 4.969753 4.269389 2.993380 22 C 4.482116 5.647753 6.068063 5.480634 4.285082 23 C 6.415921 7.603613 8.203407 7.779336 6.648326 24 C 6.528305 7.606294 7.974102 7.381141 6.294438 25 C 7.834138 8.822069 9.070942 8.417346 7.411150 26 C 8.946553 9.970313 10.314189 9.732704 8.718133 27 C 10.173441 11.133693 11.387119 10.761380 9.804953 28 C 10.417781 11.276969 11.359575 10.637797 9.764217 29 C 9.486684 10.282249 10.249215 9.453654 8.622287 30 C 8.161922 9.015164 9.049417 8.272037 7.370706 31 C 11.777704 12.588595 12.610439 11.868975 11.048938 32 H 5.000584 5.242094 5.486373 5.394828 5.087355 33 H 4.300829 5.449327 6.348411 6.247657 5.236356 34 H 1.083695 2.130088 3.399144 3.892880 3.398361 35 H 3.395554 2.136042 1.090402 2.177531 3.374538 36 H 3.942162 4.849313 4.837309 3.896896 2.686957 37 H 7.273415 8.467430 9.146484 8.793702 7.677091 38 H 8.984681 10.076897 10.559341 10.068415 9.010078 39 H 11.050202 12.034247 12.348867 11.767265 10.799692 40 H 9.908933 10.607187 10.433841 9.571976 8.832800 41 H 7.505232 8.290577 8.210042 7.356434 6.494411 42 H 4.066146 5.017926 5.097004 4.181161 2.926979 43 H 4.458981 5.692635 6.154803 5.497847 4.180021 21 22 23 24 25 21 C 0.000000 22 C 1.380474 0.000000 23 C 3.784798 2.420088 0.000000 24 C 3.523917 2.221660 1.406578 0.000000 25 C 4.803781 3.604217 2.556182 1.470514 0.000000 26 C 6.019614 4.726504 3.019107 2.506543 1.400870 27 C 7.218818 5.984410 4.403903 3.775139 2.420089 28 C 7.413893 6.329520 5.216982 4.262128 2.791840 29 C 6.472120 5.549157 4.972090 3.755068 2.420659 30 C 5.105901 4.165433 3.797643 2.476946 1.401711 31 C 8.794109 7.743630 6.621221 5.691746 4.221483 32 H 6.597241 7.805219 9.841271 10.005203 11.351102 33 H 4.646854 5.270705 6.601511 7.211871 8.656805 34 H 3.873846 4.588898 6.224056 6.567527 7.936290 35 H 6.006299 7.062576 9.145038 8.883388 9.918719 36 H 1.085381 2.089603 4.455047 3.865741 4.925952 37 H 4.831461 3.483376 1.081876 2.241047 2.943727 38 H 6.202203 4.841198 2.712768 2.746692 2.167491 39 H 8.153322 6.872547 5.057005 4.651504 3.403730 40 H 6.954822 6.192311 5.918077 4.623323 3.404980 41 H 4.477682 3.778857 4.072945 2.667585 2.149591 42 H 2.693052 3.887274 6.086359 5.898593 7.094951 43 H 2.770335 3.485076 5.203575 5.382941 6.698216 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.409255 1.400731 0.000000 29 C 2.792240 2.429477 1.401632 0.000000 30 C 2.418066 2.790964 2.408386 1.384503 0.000000 31 C 3.715417 2.449484 1.429643 2.451141 3.715169 32 H 12.486259 13.737875 13.958304 12.959167 11.629232 33 H 9.505275 10.857029 11.416314 10.728395 9.359824 34 H 8.932284 10.214033 10.599260 9.782546 8.438794 35 H 11.156849 12.183859 12.104144 10.978269 9.833431 36 H 6.252326 7.325307 7.314373 6.223629 4.923775 37 H 2.884755 4.218053 5.266912 5.308283 4.320073 38 H 1.084414 2.128825 3.384339 3.876529 3.409022 39 H 2.147233 1.084309 2.158323 3.411489 3.875261 40 H 3.876710 3.411284 2.158923 1.084485 2.147304 41 H 3.397117 3.875022 3.394841 2.145355 1.084120 42 H 8.298679 9.449839 9.559143 8.540330 7.252364 43 H 7.706940 8.957771 9.315291 8.506316 7.180831 31 32 33 34 35 31 C 0.000000 32 H 15.319064 0.000000 33 H 12.835016 4.164513 0.000000 34 H 11.985574 5.223925 3.852786 0.000000 35 H 13.311468 6.125552 7.328987 4.260337 0.000000 36 H 8.632144 6.782115 5.425619 4.510936 5.821832 37 H 6.598332 10.680006 7.209806 6.971558 10.072367 38 H 4.576392 12.485462 9.233772 8.840357 11.429676 39 H 2.672327 14.622082 11.572894 11.021832 13.146102 40 H 2.674138 13.303611 11.359372 10.305297 11.105505 41 H 4.593550 10.883134 8.934430 7.897188 8.981531 42 H 10.883043 4.586998 3.829186 4.541752 6.135742 43 H 10.690191 5.131918 2.758035 4.519777 7.237882 36 37 38 39 40 36 H 0.000000 37 H 5.533746 0.000000 38 H 6.607448 2.210835 0.000000 39 H 8.326209 4.658771 2.450503 0.000000 40 H 6.548377 6.334020 4.960961 4.306128 0.000000 41 H 4.115383 4.805424 4.303241 4.959329 2.478160 42 H 2.668356 7.060112 8.471927 10.383208 8.878692 43 H 3.314705 6.031201 7.669364 9.779893 9.038509 41 42 43 41 H 0.000000 42 H 6.512653 0.000000 43 H 6.668751 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167688 0.0585068 0.0553834 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6496253364 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1697 178. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2824 1264. Error on total polarization charges = 0.01019 SCF Done: E(RPBE1PBE) = -1753.10334361 A.U. after 4 cycles NFock= 4 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 0.000000093 0.000000073 0.000000172 2 9 -0.000001532 -0.000000277 0.000000708 3 9 -0.000000413 -0.000000199 -0.000000399 4 8 -0.000000612 -0.000000171 -0.000000029 5 1 -0.000000662 -0.000000132 0.000000248 6 7 -0.000001562 -0.000000577 -0.000000734 7 7 -0.000001187 -0.000000504 -0.000000795 8 7 -0.000000983 -0.000000413 -0.000000702 9 7 0.000000520 0.000000171 0.000000065 10 7 0.000002616 0.000000831 0.000000505 11 6 -0.000001532 -0.000000620 -0.000000816 12 6 -0.000001213 -0.000000464 -0.000000631 13 6 -0.000000588 -0.000000304 -0.000000625 14 6 -0.000000505 -0.000000165 -0.000000210 15 6 -0.000000735 -0.000000230 0.000000023 16 6 -0.000001035 -0.000000237 0.000000289 17 6 -0.000001247 -0.000000233 0.000000446 18 6 -0.000001157 -0.000000233 0.000000350 19 6 -0.000000903 -0.000000262 0.000000040 20 6 -0.000000721 -0.000000213 -0.000000141 21 6 -0.000000111 -0.000000062 -0.000000126 22 6 0.000000162 0.000000033 0.000000029 23 6 0.000000558 0.000000201 0.000000252 24 6 0.000000742 0.000000250 0.000000197 25 6 0.000001146 0.000000387 0.000000272 26 6 0.000001391 0.000000471 0.000000405 27 6 0.000001768 0.000000601 0.000000464 28 6 0.000001908 0.000000600 0.000000393 29 6 0.000001660 0.000000516 0.000000273 30 6 0.000001283 0.000000402 0.000000202 31 6 0.000002298 0.000000739 0.000000460 32 1 -0.000001774 -0.000000687 -0.000000908 33 1 -0.000001105 -0.000000428 -0.000000541 34 1 -0.000001113 -0.000000227 0.000000378 35 1 -0.000001324 -0.000000264 0.000000502 36 1 -0.000000009 -0.000000045 -0.000000216 37 1 0.000000671 0.000000267 0.000000385 38 1 0.000001285 0.000000446 0.000000441 39 1 0.000001953 0.000000663 0.000000551 40 1 0.000001777 0.000000542 0.000000223 41 1 0.000001101 0.000000329 0.000000113 42 1 -0.000000483 -0.000000298 -0.000000777 43 1 -0.000000427 -0.000000276 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002616 RMS 0.000000788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000029 RMS 0.000000006 Search for a local minimum. Step number 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 42 DE= -1.46D-11 DEPred=-5.26D-12 R= 2.77D+00 Trust test= 2.77D+00 RLast= 6.54D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00053 0.00196 0.00453 0.00522 0.00731 Eigenvalues --- 0.01174 0.01484 0.01536 0.01704 0.01797 Eigenvalues --- 0.01844 0.01878 0.01957 0.02073 0.02078 Eigenvalues --- 0.02094 0.02123 0.02138 0.02145 0.02179 Eigenvalues --- 0.02180 0.02187 0.02210 0.02217 0.02259 Eigenvalues --- 0.02309 0.02395 0.02450 0.02486 0.02507 Eigenvalues --- 0.02535 0.03807 0.04861 0.04984 0.05510 Eigenvalues --- 0.05713 0.06321 0.06733 0.07140 0.07435 Eigenvalues --- 0.07701 0.08499 0.09365 0.11213 0.12766 Eigenvalues --- 0.14777 0.15673 0.15869 0.15925 0.15984 Eigenvalues --- 0.15998 0.16006 0.16008 0.16046 0.16100 Eigenvalues --- 0.16167 0.16393 0.18945 0.21755 0.22051 Eigenvalues --- 0.22589 0.23002 0.23128 0.23738 0.23856 Eigenvalues --- 0.23903 0.23978 0.24280 0.24845 0.24954 Eigenvalues --- 0.25031 0.25161 0.25851 0.25908 0.26286 Eigenvalues --- 0.27673 0.28427 0.32091 0.32879 0.34363 Eigenvalues --- 0.34425 0.34832 0.34983 0.35260 0.35327 Eigenvalues --- 0.35367 0.35391 0.35449 0.35542 0.35797 Eigenvalues --- 0.35861 0.35896 0.36541 0.37306 0.40057 Eigenvalues --- 0.40734 0.40957 0.41308 0.41949 0.42505 Eigenvalues --- 0.43239 0.44368 0.45158 0.45832 0.45879 Eigenvalues --- 0.46634 0.46670 0.46863 0.47478 0.48667 Eigenvalues --- 0.49265 0.50598 0.51749 0.52392 0.52460 Eigenvalues --- 0.53512 0.54358 0.54473 0.56070 0.57397 Eigenvalues --- 0.59904 0.65409 1.27007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.00420658D-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: 0.96498 0.03502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34335 -0.00000 -0.00000 -0.00000 -0.00000 3.34335 R2 3.17571 -0.00000 -0.00000 -0.00000 -0.00000 3.17571 R3 2.54587 0.00000 0.00000 0.00000 0.00000 2.54587 R4 2.59648 0.00000 0.00000 0.00000 0.00000 2.59648 R5 1.82652 0.00000 -0.00000 0.00000 0.00000 1.82652 R6 2.65754 -0.00000 -0.00000 0.00000 0.00000 2.65754 R7 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R8 2.49474 0.00000 -0.00000 0.00000 0.00000 2.49474 R9 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R10 2.49432 0.00000 -0.00000 0.00000 0.00000 2.49432 R11 2.54307 -0.00000 0.00000 0.00000 0.00000 2.54307 R12 2.72197 -0.00000 0.00000 -0.00000 -0.00000 2.72197 R13 2.53623 -0.00000 0.00000 0.00000 0.00000 2.53623 R14 2.52402 0.00000 -0.00000 -0.00000 -0.00000 2.52402 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04429 -0.00000 0.00000 -0.00000 -0.00000 2.04429 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92608 -0.00000 0.00000 0.00000 0.00000 2.92608 R19 2.05568 0.00000 -0.00000 0.00000 0.00000 2.05568 R20 2.06481 0.00000 -0.00000 0.00000 0.00000 2.06481 R21 2.95060 -0.00000 -0.00000 -0.00000 -0.00000 2.95060 R22 2.79280 0.00000 -0.00000 0.00000 0.00000 2.79280 R23 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R24 2.63744 0.00000 -0.00000 -0.00000 -0.00000 2.63744 R25 2.62005 0.00000 -0.00000 0.00000 0.00000 2.62005 R26 2.04789 -0.00000 -0.00000 -0.00000 -0.00000 2.04789 R27 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R28 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R29 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R30 2.58859 -0.00000 0.00000 -0.00000 -0.00000 2.58859 R31 2.60872 -0.00000 -0.00000 -0.00000 -0.00000 2.60872 R32 2.05107 0.00000 -0.00000 0.00000 0.00000 2.05107 R33 2.65805 0.00000 0.00000 0.00000 0.00000 2.65805 R34 2.04445 0.00000 -0.00000 0.00000 0.00000 2.04445 R35 2.77887 0.00000 -0.00000 0.00000 0.00000 2.77887 R36 2.64726 0.00000 -0.00000 0.00000 0.00000 2.64726 R37 2.64885 -0.00000 -0.00000 -0.00000 -0.00000 2.64885 R38 2.61846 -0.00000 0.00000 0.00000 0.00000 2.61846 R39 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64700 -0.00000 -0.00000 -0.00000 -0.00000 2.64700 R41 2.04905 -0.00000 -0.00000 -0.00000 -0.00000 2.04905 R42 2.64870 -0.00000 -0.00000 -0.00000 -0.00000 2.64870 R43 2.70163 -0.00000 -0.00000 -0.00000 -0.00000 2.70163 R44 2.61633 0.00000 -0.00000 0.00000 0.00000 2.61633 R45 2.04938 0.00000 -0.00000 0.00000 0.00000 2.04938 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55441 0.00000 -0.00000 -0.00000 -0.00000 1.55441 A2 1.90758 0.00000 -0.00000 0.00000 0.00000 1.90758 A3 1.78744 -0.00000 -0.00000 -0.00000 -0.00000 1.78744 A4 1.78574 -0.00000 -0.00000 -0.00000 -0.00000 1.78574 A5 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A6 2.11312 -0.00000 0.00000 -0.00000 -0.00000 2.11312 A7 2.25312 0.00000 -0.00000 0.00000 0.00000 2.25312 A8 1.95702 -0.00000 -0.00000 -0.00000 -0.00000 1.95702 A9 2.01029 0.00000 0.00000 0.00000 0.00000 2.01029 A10 2.15150 -0.00000 -0.00000 -0.00000 -0.00000 2.15150 A11 2.12137 -0.00000 -0.00000 -0.00000 -0.00000 2.12137 A12 1.92510 -0.00000 -0.00000 0.00000 0.00000 1.92510 A13 2.21696 -0.00000 0.00000 -0.00000 -0.00000 2.21696 A14 2.14112 0.00000 -0.00000 0.00000 0.00000 2.14112 A15 1.95332 0.00000 -0.00000 0.00000 0.00000 1.95332 A16 1.87901 -0.00000 -0.00000 -0.00000 -0.00000 1.87901 A17 1.90905 -0.00000 -0.00000 0.00000 0.00000 1.90905 A18 1.92259 0.00000 -0.00000 -0.00000 -0.00000 1.92259 A19 1.88529 -0.00000 0.00000 -0.00000 -0.00000 1.88529 A20 1.91458 0.00000 0.00000 0.00000 0.00000 1.91458 A21 1.83684 -0.00000 0.00000 -0.00000 -0.00000 1.83684 A22 1.95725 -0.00000 0.00000 -0.00000 -0.00000 1.95725 A23 1.95677 0.00000 -0.00000 -0.00000 -0.00000 1.95677 A24 1.93413 0.00000 -0.00000 -0.00000 -0.00000 1.93413 A25 1.93467 -0.00000 -0.00000 -0.00000 -0.00000 1.93467 A26 1.84631 -0.00000 0.00000 0.00000 0.00000 1.84631 A27 2.09312 0.00000 -0.00000 -0.00000 -0.00000 2.09312 A28 2.12934 -0.00000 0.00000 0.00000 0.00000 2.12934 A29 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 A30 2.07166 -0.00000 -0.00000 -0.00000 -0.00000 2.07166 A31 2.13933 0.00000 -0.00000 -0.00000 -0.00000 2.13933 A32 2.07076 0.00000 0.00000 0.00000 0.00000 2.07076 A33 2.06340 -0.00000 -0.00000 -0.00000 -0.00000 2.06340 A34 2.08991 -0.00000 -0.00000 0.00000 0.00000 2.08991 A35 2.12882 0.00000 0.00000 0.00000 0.00000 2.12882 A36 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A37 2.05835 -0.00000 -0.00000 0.00000 0.00000 2.05835 A38 2.14097 0.00000 -0.00000 0.00000 0.00000 2.14097 A39 2.06458 0.00000 -0.00000 0.00000 0.00000 2.06458 A40 2.04283 -0.00000 -0.00000 -0.00000 -0.00000 2.04283 A41 2.08441 0.00000 -0.00000 0.00000 0.00000 2.08441 A42 2.15536 0.00000 0.00000 -0.00000 -0.00000 2.15536 A43 2.22794 0.00000 -0.00000 -0.00000 -0.00000 2.22794 A44 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A45 2.01311 -0.00000 0.00000 0.00000 0.00000 2.01311 A46 1.96805 0.00000 0.00000 0.00000 0.00000 1.96805 A47 2.19033 -0.00000 -0.00000 -0.00000 -0.00000 2.19033 A48 2.12348 -0.00000 0.00000 -0.00000 -0.00000 2.12348 A49 1.95057 -0.00000 0.00000 0.00000 0.00000 1.95057 A50 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A51 2.23386 -0.00000 -0.00000 -0.00000 -0.00000 2.23386 A52 1.99468 0.00000 -0.00000 0.00000 0.00000 1.99468 A53 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A54 2.18770 -0.00000 -0.00000 0.00000 -0.00000 2.18770 A55 2.12206 -0.00000 -0.00000 0.00000 0.00000 2.12206 A56 2.07956 0.00000 0.00000 0.00000 0.00000 2.07956 A57 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A58 2.10434 -0.00000 -0.00000 -0.00000 -0.00000 2.10434 A59 2.10986 -0.00000 -0.00000 -0.00000 -0.00000 2.10986 A60 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A61 2.08893 -0.00000 0.00000 -0.00000 -0.00000 2.08893 A62 2.09919 0.00000 -0.00000 0.00000 0.00000 2.09919 A63 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A64 2.09805 0.00000 0.00000 0.00000 0.00000 2.09805 A65 2.09195 -0.00000 -0.00000 -0.00000 -0.00000 2.09195 A66 2.09319 -0.00000 -0.00000 -0.00000 -0.00000 2.09319 A67 2.08796 0.00000 -0.00000 0.00000 0.00000 2.08796 A68 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A69 2.10075 0.00000 -0.00000 0.00000 0.00000 2.10075 A70 2.10552 -0.00000 -0.00000 -0.00000 -0.00000 2.10552 A71 2.07964 0.00000 0.00000 0.00000 0.00000 2.07964 A72 2.09802 0.00000 0.00000 0.00000 0.00000 2.09802 A73 3.14187 -0.00000 -0.00000 -0.00000 -0.00000 3.14187 A74 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D1 -0.00623 -0.00000 -0.00000 -0.00000 -0.00000 -0.00623 D2 3.08061 -0.00000 -0.00000 -0.00000 -0.00000 3.08061 D3 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D4 3.13761 0.00000 -0.00000 0.00000 0.00000 3.13761 D5 -2.86452 -0.00000 0.00000 -0.00000 -0.00000 -2.86452 D6 -0.76021 0.00000 -0.00000 -0.00000 -0.00000 -0.76021 D7 1.31396 0.00000 0.00000 -0.00000 -0.00000 1.31396 D8 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D9 3.13608 -0.00000 0.00000 0.00000 0.00000 3.13608 D10 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D11 3.13810 0.00000 -0.00000 0.00000 0.00000 3.13810 D12 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10802 -0.00000 -0.00000 -0.00000 -0.00000 -3.10802 D14 0.00156 0.00000 -0.00000 0.00000 0.00000 0.00156 D15 -3.13255 -0.00000 -0.00000 -0.00000 -0.00000 -3.13255 D16 0.00642 -0.00000 -0.00000 -0.00000 -0.00000 0.00642 D17 -3.13661 0.00000 0.00000 -0.00000 -0.00000 -3.13661 D18 3.10581 0.00000 0.00000 0.00000 0.00000 3.10581 D19 -0.03722 0.00000 0.00000 0.00000 0.00000 -0.03722 D20 1.78162 0.00000 0.00000 0.00000 0.00000 1.78162 D21 -0.33355 0.00000 0.00000 0.00000 0.00000 -0.33355 D22 -2.41294 0.00000 0.00000 0.00000 0.00000 -2.41294 D23 -1.31361 0.00000 0.00000 0.00000 0.00000 -1.31361 D24 2.85440 0.00000 0.00000 0.00000 0.00000 2.85440 D25 0.77501 0.00000 0.00000 0.00000 0.00000 0.77501 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08011 0.00000 0.00000 0.00000 0.00000 -3.08011 D28 -0.00788 -0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D29 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D30 1.14873 0.00000 -0.00000 0.00000 0.00000 1.14873 D31 -0.97073 -0.00000 -0.00000 0.00000 0.00000 -0.97072 D32 -3.01528 -0.00000 -0.00000 0.00000 0.00000 -3.01528 D33 -3.04467 0.00000 -0.00000 0.00000 0.00000 -3.04467 D34 1.11906 0.00000 -0.00000 0.00000 0.00000 1.11906 D35 -0.92549 0.00000 -0.00000 0.00000 -0.00000 -0.92549 D36 -0.95378 0.00000 -0.00000 0.00000 0.00000 -0.95378 D37 -3.07324 0.00000 -0.00000 0.00000 0.00000 -3.07324 D38 1.16539 -0.00000 -0.00000 -0.00000 -0.00000 1.16539 D39 -0.04172 -0.00000 -0.00000 -0.00000 -0.00000 -0.04172 D40 -3.12775 0.00000 -0.00000 -0.00000 -0.00000 -3.12775 D41 2.00525 -0.00000 -0.00000 -0.00000 -0.00000 2.00525 D42 -1.08077 -0.00000 -0.00000 -0.00000 -0.00000 -1.08077 D43 -2.17988 -0.00000 -0.00000 -0.00000 -0.00000 -2.17988 D44 1.01728 -0.00000 -0.00000 -0.00000 -0.00000 1.01728 D45 0.10116 0.00000 0.00000 0.00000 0.00000 0.10116 D46 -3.03374 0.00000 0.00000 0.00000 0.00000 -3.03374 D47 -1.94587 0.00000 0.00000 0.00000 0.00000 -1.94587 D48 1.20242 0.00000 0.00000 0.00000 0.00000 1.20243 D49 2.23961 0.00000 0.00000 0.00000 0.00000 2.23961 D50 -0.89528 0.00000 0.00000 0.00000 0.00000 -0.89528 D51 -3.10993 0.00000 0.00000 0.00000 0.00000 -3.10993 D52 -0.02686 0.00000 0.00000 0.00000 0.00000 -0.02686 D53 -0.02170 0.00000 -0.00000 -0.00000 -0.00000 -0.02170 D54 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D55 0.05234 -0.00000 -0.00000 -0.00000 -0.00000 0.05234 D56 -3.12620 -0.00000 -0.00000 -0.00000 -0.00000 -3.12620 D57 -3.03471 -0.00000 -0.00000 -0.00000 -0.00000 -3.03471 D58 0.06993 -0.00000 -0.00000 -0.00000 -0.00000 0.06993 D59 3.13778 -0.00000 0.00000 0.00000 0.00000 3.13778 D60 -0.05344 -0.00000 0.00000 0.00000 0.00000 -0.05344 D61 0.05238 -0.00000 -0.00000 -0.00000 -0.00000 0.05238 D62 -3.13884 0.00000 0.00000 0.00000 0.00000 -3.13884 D63 -3.10809 0.00000 -0.00000 -0.00000 -0.00000 -3.10809 D64 0.08438 0.00000 -0.00000 -0.00000 -0.00000 0.08438 D65 0.08386 -0.00000 -0.00000 -0.00000 -0.00000 0.08386 D66 -3.00685 0.00000 -0.00000 -0.00000 -0.00000 -3.00685 D67 -0.03627 0.00000 0.00000 0.00000 0.00000 -0.03627 D68 3.05192 0.00000 0.00000 0.00000 0.00000 3.05192 D69 3.06344 -0.00000 0.00000 0.00000 0.00000 3.06344 D70 -0.04037 -0.00000 0.00000 0.00000 0.00000 -0.04037 D71 0.08248 0.00000 -0.00000 -0.00000 -0.00000 0.08248 D72 -3.11844 -0.00000 -0.00000 -0.00000 -0.00000 -3.11844 D73 -3.06572 0.00000 0.00000 -0.00000 -0.00000 -3.06572 D74 0.01655 0.00000 -0.00000 -0.00000 -0.00000 0.01655 D75 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D76 3.13494 0.00000 -0.00000 0.00000 0.00000 3.13494 D77 -3.13225 -0.00000 0.00000 -0.00000 -0.00000 -3.13225 D78 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D79 -3.09284 0.00000 0.00000 -0.00000 0.00000 -3.09284 D80 0.04957 0.00000 0.00000 -0.00000 0.00000 0.04957 D81 0.05900 0.00000 0.00000 -0.00000 -0.00000 0.05900 D82 -3.08177 0.00000 0.00000 -0.00000 -0.00000 -3.08177 D83 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 -0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13516 0.00000 0.00000 -0.00000 -0.00000 -3.13516 D87 3.13884 -0.00000 0.00000 0.00000 0.00000 3.13884 D88 -0.00151 0.00000 -0.00000 -0.00000 -0.00000 -0.00151 D89 -0.00195 -0.00000 -0.00000 0.00000 0.00000 -0.00195 D90 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D91 -0.00071 0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D93 3.13673 0.00000 -0.00000 0.00000 0.00000 3.13673 D94 -0.00360 -0.00000 -0.00000 0.00000 0.00000 -0.00360 D95 -0.00102 -0.00000 -0.00000 0.00000 0.00000 -0.00102 D96 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D97 3.13932 0.00000 -0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D102 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D103 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-5.951693D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7692 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6805 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3472 -DE/DX = 0.0 ! ! R4 R(3,20) 1.374 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9666 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4063 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3584 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3202 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3505 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3199 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3457 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4404 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3421 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3357 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1621 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0818 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5484 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0878 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0927 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5614 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4779 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3982 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3957 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3865 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0837 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3957 -DE/DX = 0.0 ! ! R28 R(18,19) 1.386 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0904 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3698 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3805 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0854 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4066 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0819 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4705 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4009 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4017 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3856 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0844 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4007 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0843 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4016 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4296 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3845 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0845 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0841 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0609 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.296 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4125 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3156 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7894 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0731 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.094 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1292 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.1812 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2718 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5456 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3002 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0227 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6771 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.9168 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6593 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.3804 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.1564 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.019 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6972 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.2431 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.1421 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1148 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.8178 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.8483 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.7859 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.9267 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.0025 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.9972 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.6973 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.5745 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6455 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2243 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7428 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9722 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.3286 -DE/DX = 0.0 ! ! A37 A(17,18,35) 117.9348 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.6687 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.2919 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.0458 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.4279 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.493 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.6513 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0048 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.3429 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7611 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.4964 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.6667 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7596 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2486 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9908 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.2868 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3647 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3462 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5851 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1501 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.2648 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5698 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.886 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5438 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6869 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2748 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0383 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.2096 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8596 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9308 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6314 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.0047 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3639 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6374 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1548 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2078 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.016 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9829 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3571 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.5061 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.1012 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7718 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -164.1252 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -43.5566 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 75.2844 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.121 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.684 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.287 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7998 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2671 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.0765 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0896 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.4817 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3677 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7146 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 177.95 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -2.1323 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.0795 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.111 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.2515 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.2644 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.5452 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.4047 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5224 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.4771 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.4514 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9258 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.8174 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.6185 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -172.7628 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.4465 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.1176 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.0267 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.6476 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.0835 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.7722 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.3906 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.207 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.8926 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -61.9238 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.8978 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.2858 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.7958 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.8204 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.49 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 68.8938 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.3203 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.2958 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.1857 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.5387 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.2431 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.4038 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.9989 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.1181 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.8763 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.0067 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7816 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.0617 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.0011 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.8421 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.0806 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.8347 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.8047 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.28 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.0781 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.8622 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.5221 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.313 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.7255 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.6733 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.6529 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.9483 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.1745 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6186 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4645 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) -0.0204 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.2068 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.84 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.3805 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.5726 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8283 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4154 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1248 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6315 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8425 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0863 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1117 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9595 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0405 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9683 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7215 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2063 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0583 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9571 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8697 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1149 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0712 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9677 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9443 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0169 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0145 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9426 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9464 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0184 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200556 5.357616 7.722624 2 9 0 -0.349273 7.418364 1.467876 3 9 0 2.951195 10.149377 4.814360 4 8 0 2.728573 5.925816 5.047721 5 1 0 1.784021 5.732447 4.979503 6 7 0 5.158694 6.087780 1.633258 7 7 0 4.906173 8.149782 2.526321 8 7 0 4.745483 7.199081 3.471960 9 7 0 1.882066 7.728177 8.746225 10 7 0 -0.104265 9.145839 15.943134 11 6 0 5.152404 7.433117 1.445584 12 6 0 4.894378 5.979830 2.922173 13 6 0 4.413077 7.549072 4.829080 14 6 0 2.912960 7.317261 5.134859 15 6 0 2.013692 8.094612 4.122447 16 6 0 1.193535 7.391199 3.235084 17 6 0 0.434196 8.105915 2.321362 18 6 0 0.418135 9.501380 2.304883 19 6 0 1.256969 10.200115 3.158822 20 6 0 2.044466 9.486402 4.023042 21 6 0 2.561179 7.842536 6.470702 22 6 0 2.205307 7.122093 7.593210 23 6 0 1.769987 5.505041 9.340340 24 6 0 1.643153 6.851893 9.725520 25 6 0 1.271008 7.321207 11.068526 26 6 0 1.071099 6.427688 12.128760 27 6 0 0.717326 6.892784 13.385144 28 6 0 0.559203 8.268424 13.596466 29 6 0 0.758812 9.171297 12.543115 30 6 0 1.111840 8.695863 11.291643 31 6 0 0.193364 8.752271 14.891045 32 1 0 5.340877 7.899642 0.487926 33 1 0 4.803289 5.067383 3.493333 34 1 0 1.167856 6.308450 3.197796 35 1 0 -0.296793 9.996267 1.646900 36 1 0 2.574914 8.920615 6.595638 37 1 0 1.620319 4.621948 9.947138 38 1 0 1.193002 5.359508 11.987039 39 1 0 0.564280 6.196945 14.202524 40 1 0 0.636008 10.235716 12.710570 41 1 0 1.267632 9.385800 10.470040 42 1 0 4.666987 8.597255 4.971202 43 1 0 4.997318 6.932189 5.516105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061883 0.000000 3 F 5.655302 5.436035 0.000000 4 O 2.785096 4.951376 4.235858 0.000000 5 H 2.799770 4.441259 4.571525 0.966553 0.000000 6 N 6.809119 5.668820 5.611509 4.194077 4.765715 7 N 6.489847 5.410637 3.613231 4.005674 4.648596 8 N 5.285433 5.479141 3.704829 2.858698 3.632350 9 N 2.601684 7.619005 4.739705 4.200478 4.263889 10 N 9.340215 14.580031 11.584150 11.709122 11.636927 11 C 7.240328 5.501742 4.855105 4.595901 5.169804 12 C 5.539689 5.628520 4.974078 3.035059 3.737396 13 C 4.250921 5.830502 2.983103 2.349536 3.199171 14 C 3.323291 4.909089 2.850449 1.406312 1.951993 15 C 4.526295 3.617688 2.362141 2.463912 2.523315 16 C 5.028675 2.346065 3.631945 2.790939 2.478534 17 C 6.312433 1.347215 4.089750 4.177323 3.810655 18 C 7.049804 2.372435 3.624054 5.064182 4.819138 19 C 6.720747 3.630076 2.369342 4.899305 4.853114 20 C 5.546003 4.066404 1.374000 3.767724 3.882632 21 C 2.805742 5.803354 2.866547 2.393055 2.698171 22 C 1.769223 6.643295 4.176458 2.860839 2.989994 23 C 1.680514 8.374232 6.591631 4.418429 4.366785 24 C 2.560304 8.513480 6.058371 4.890558 4.878287 25 C 3.989337 9.736900 7.066552 6.349938 6.313758 26 C 4.672768 10.800618 8.419392 7.289733 7.218275 27 C 6.051515 11.976441 9.436837 8.630919 8.552135 28 C 6.757875 12.192237 9.294353 9.125516 9.065507 29 C 6.313472 11.267721 8.093011 8.402026 8.371677 30 C 5.006705 10.013653 6.888477 7.019512 7.005482 31 C 8.181612 13.500194 10.540262 10.550221 10.482757 32 H 8.286397 5.793940 5.430463 5.613542 6.125539 33 H 4.974470 6.014856 5.567947 2.730838 3.430305 34 H 4.737576 2.554646 4.532803 2.450401 1.971273 35 H 8.041658 2.584644 4.539347 6.106308 5.797947 36 H 3.755690 6.091106 2.196450 3.374682 3.660850 37 H 2.413782 9.143146 7.659576 5.189661 5.092877 38 H 4.381827 10.829141 8.802353 7.129714 7.042297 39 H 6.735799 12.825666 10.462156 9.411063 9.314916 40 H 7.150054 11.632128 8.229075 9.037329 9.020352 41 H 4.964364 9.355434 5.950138 6.596013 6.615107 42 H 4.914150 6.231047 2.318971 3.301499 4.064319 43 H 3.894854 6.723880 3.876772 2.525743 3.471686 6 7 8 9 10 6 N 0.000000 7 N 2.261235 0.000000 8 N 2.187820 1.350513 0.000000 9 N 8.001344 6.928938 6.024697 0.000000 10 N 15.550659 14.356444 13.521838 7.599393 0.000000 11 C 1.358379 1.319937 2.080038 8.005094 15.515958 12 C 1.320158 2.205794 1.345737 6.786039 14.302289 13 C 3.592297 2.430369 1.440404 4.667132 12.102819 14 C 4.337759 3.386806 2.477366 3.778037 11.369527 15 C 4.484917 3.304104 2.947506 4.640143 12.054852 16 C 4.470708 3.855058 3.565018 5.564199 12.894091 17 C 5.183362 4.476886 4.553396 6.596809 13.672017 18 C 5.880191 4.692370 5.038710 6.839462 13.652883 19 C 5.870444 4.233274 4.612374 6.141685 12.899731 20 C 5.192314 3.495153 3.582042 5.042439 12.116997 21 C 5.764297 4.599079 3.765325 2.377453 9.926236 22 C 6.731517 5.833025 4.841810 1.342113 8.896679 23 C 8.439315 7.953689 6.794206 2.303882 7.769499 24 C 8.855936 8.010011 6.989421 1.335654 6.853786 25 C 10.279092 9.320419 8.354323 2.435589 5.383536 26 C 11.268519 10.482377 9.435907 3.713553 4.829004 27 C 12.588908 11.706430 10.704723 4.855313 3.506364 28 C 13.001111 11.893626 11.007910 5.056350 2.591697 29 C 12.161086 10.889456 10.102923 4.214340 3.507945 30 C 10.791827 9.566924 8.751638 2.829985 4.828846 31 C 14.405657 13.246130 12.390711 6.454401 1.162054 32 H 2.151237 2.099189 3.122457 8.955015 16.433686 33 H 2.151140 3.232164 2.132589 6.573146 13.989833 34 H 4.292233 4.220948 3.697000 5.771550 13.119173 35 H 6.711095 5.590505 6.048111 7.764798 14.322800 36 H 6.271052 4.752714 4.175215 2.554794 9.726480 37 H 9.153653 8.849348 7.637814 3.340563 7.706604 38 H 11.111160 10.539376 9.408014 4.072871 5.627601 39 H 13.383087 12.609494 11.559920 5.818284 3.488933 40 H 12.663605 11.238520 10.557502 4.853497 3.490746 41 H 10.203236 8.824363 8.114821 2.469166 5.647516 42 H 4.204891 2.496974 2.051531 4.770942 11.977023 43 H 3.976879 3.229496 2.076820 4.557639 11.817332 11 12 13 14 15 11 C 0.000000 12 C 2.087806 0.000000 13 C 3.465270 2.516042 0.000000 14 C 4.317323 3.257410 1.548414 0.000000 15 C 4.177880 3.769789 2.560076 1.561389 0.000000 16 C 4.344733 3.973174 3.595997 2.563403 1.398164 17 C 4.845733 4.977392 4.736055 3.831711 2.395588 18 C 5.237309 5.728797 5.112987 4.359277 2.797917 19 C 5.076010 5.576518 4.447337 3.867541 2.436051 20 C 4.529740 4.650802 3.164374 2.587584 1.395675 21 C 5.668675 4.637407 2.492101 1.477883 2.424373 22 C 6.824619 5.509487 3.563281 2.565610 3.609529 23 C 8.802579 7.154028 5.613863 4.719810 5.830238 24 C 9.011660 7.590553 5.668656 4.785723 5.751180 25 C 10.376838 9.016162 6.989650 6.156657 7.028353 26 C 11.480339 9.978942 8.106272 7.286868 8.232142 27 C 12.748136 11.302876 9.343207 8.547993 9.429873 28 C 13.016881 11.746146 9.604003 8.834234 9.586594 29 C 12.061514 10.947643 8.688590 7.934738 8.581469 30 C 10.717536 9.577706 7.346973 6.561293 7.250669 31 C 14.391410 13.154462 10.977104 10.229303 10.941152 32 H 1.081793 3.132187 4.453014 5.275219 4.931320 33 H 3.148310 1.080316 2.845218 3.365992 4.164343 34 H 4.495748 3.751123 3.838188 2.795586 2.181925 35 H 6.025281 6.686280 6.188530 5.444763 3.883680 36 H 5.948038 5.246186 2.894944 2.195198 2.667193 37 H 9.625732 7.868509 6.523961 5.665127 6.792728 38 H 11.449847 9.811054 8.148586 7.330991 8.366967 39 H 13.613175 12.084834 10.222668 9.433661 10.359049 40 H 12.456015 11.491692 9.143423 8.431683 8.957577 41 H 10.017247 9.040145 6.714747 5.954000 6.520407 42 H 3.744440 3.331836 1.087821 2.177562 2.830725 43 H 4.104159 2.765152 1.092651 2.153642 3.492210 16 17 18 19 20 16 C 0.000000 17 C 1.386471 0.000000 18 C 2.432978 1.395654 0.000000 19 C 2.810667 2.400826 1.386033 0.000000 20 C 2.394752 2.719270 2.365851 1.369822 0.000000 21 C 3.541663 4.670165 4.969753 4.269389 2.993380 22 C 4.482116 5.647753 6.068063 5.480634 4.285082 23 C 6.415921 7.603613 8.203407 7.779336 6.648326 24 C 6.528305 7.606294 7.974102 7.381141 6.294438 25 C 7.834138 8.822069 9.070942 8.417346 7.411150 26 C 8.946553 9.970313 10.314189 9.732704 8.718133 27 C 10.173441 11.133693 11.387119 10.761380 9.804953 28 C 10.417781 11.276969 11.359575 10.637797 9.764217 29 C 9.486684 10.282249 10.249215 9.453654 8.622287 30 C 8.161922 9.015164 9.049417 8.272037 7.370706 31 C 11.777704 12.588595 12.610439 11.868975 11.048938 32 H 5.000584 5.242094 5.486373 5.394828 5.087355 33 H 4.300829 5.449327 6.348411 6.247657 5.236356 34 H 1.083695 2.130088 3.399144 3.892880 3.398361 35 H 3.395554 2.136042 1.090402 2.177531 3.374538 36 H 3.942162 4.849313 4.837309 3.896896 2.686957 37 H 7.273415 8.467430 9.146484 8.793702 7.677091 38 H 8.984681 10.076897 10.559341 10.068415 9.010078 39 H 11.050202 12.034247 12.348867 11.767265 10.799692 40 H 9.908933 10.607187 10.433841 9.571976 8.832800 41 H 7.505232 8.290577 8.210042 7.356434 6.494411 42 H 4.066146 5.017926 5.097004 4.181161 2.926979 43 H 4.458981 5.692635 6.154803 5.497847 4.180021 21 22 23 24 25 21 C 0.000000 22 C 1.380474 0.000000 23 C 3.784798 2.420088 0.000000 24 C 3.523917 2.221660 1.406578 0.000000 25 C 4.803781 3.604217 2.556182 1.470514 0.000000 26 C 6.019614 4.726504 3.019107 2.506543 1.400870 27 C 7.218818 5.984410 4.403903 3.775139 2.420089 28 C 7.413893 6.329520 5.216982 4.262128 2.791840 29 C 6.472120 5.549157 4.972090 3.755068 2.420659 30 C 5.105901 4.165433 3.797643 2.476946 1.401711 31 C 8.794109 7.743630 6.621221 5.691746 4.221483 32 H 6.597241 7.805219 9.841271 10.005203 11.351102 33 H 4.646854 5.270705 6.601511 7.211871 8.656805 34 H 3.873846 4.588898 6.224056 6.567527 7.936290 35 H 6.006299 7.062576 9.145038 8.883388 9.918719 36 H 1.085381 2.089603 4.455047 3.865741 4.925952 37 H 4.831461 3.483376 1.081876 2.241047 2.943727 38 H 6.202203 4.841198 2.712768 2.746692 2.167491 39 H 8.153322 6.872547 5.057005 4.651504 3.403730 40 H 6.954822 6.192311 5.918077 4.623323 3.404980 41 H 4.477682 3.778857 4.072945 2.667585 2.149591 42 H 2.693052 3.887274 6.086359 5.898593 7.094951 43 H 2.770335 3.485076 5.203575 5.382941 6.698216 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.409255 1.400731 0.000000 29 C 2.792240 2.429477 1.401632 0.000000 30 C 2.418066 2.790964 2.408386 1.384503 0.000000 31 C 3.715417 2.449484 1.429643 2.451141 3.715169 32 H 12.486259 13.737875 13.958304 12.959167 11.629232 33 H 9.505275 10.857029 11.416314 10.728395 9.359824 34 H 8.932284 10.214033 10.599260 9.782546 8.438794 35 H 11.156849 12.183859 12.104144 10.978269 9.833431 36 H 6.252326 7.325307 7.314373 6.223629 4.923775 37 H 2.884755 4.218053 5.266912 5.308283 4.320073 38 H 1.084414 2.128825 3.384339 3.876529 3.409022 39 H 2.147233 1.084309 2.158323 3.411489 3.875261 40 H 3.876710 3.411284 2.158923 1.084485 2.147304 41 H 3.397117 3.875022 3.394841 2.145355 1.084120 42 H 8.298679 9.449839 9.559143 8.540330 7.252364 43 H 7.706940 8.957771 9.315291 8.506316 7.180831 31 32 33 34 35 31 C 0.000000 32 H 15.319064 0.000000 33 H 12.835016 4.164513 0.000000 34 H 11.985574 5.223925 3.852786 0.000000 35 H 13.311468 6.125552 7.328987 4.260337 0.000000 36 H 8.632144 6.782115 5.425619 4.510936 5.821832 37 H 6.598332 10.680006 7.209806 6.971558 10.072367 38 H 4.576392 12.485462 9.233772 8.840357 11.429676 39 H 2.672327 14.622082 11.572894 11.021832 13.146102 40 H 2.674138 13.303611 11.359372 10.305297 11.105505 41 H 4.593550 10.883134 8.934430 7.897188 8.981531 42 H 10.883043 4.586998 3.829186 4.541752 6.135742 43 H 10.690191 5.131918 2.758035 4.519777 7.237882 36 37 38 39 40 36 H 0.000000 37 H 5.533746 0.000000 38 H 6.607448 2.210835 0.000000 39 H 8.326209 4.658771 2.450503 0.000000 40 H 6.548377 6.334020 4.960961 4.306128 0.000000 41 H 4.115383 4.805424 4.303241 4.959329 2.478160 42 H 2.668356 7.060112 8.471927 10.383208 8.878692 43 H 3.314705 6.031201 7.669364 9.779893 9.038509 41 42 43 41 H 0.000000 42 H 6.512653 0.000000 43 H 6.668751 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167688 0.0585068 0.0553834 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11956 -24.79422 -24.78965 -19.27116 -14.49956 Alpha occ. eigenvalues -- -14.44214 -14.43030 -14.41417 -14.39860 -10.35095 Alpha occ. eigenvalues -- -10.34106 -10.32151 -10.32098 -10.32019 -10.31269 Alpha occ. eigenvalues -- -10.30947 -10.30537 -10.29994 -10.29789 -10.29373 Alpha occ. eigenvalues -- -10.28535 -10.28532 -10.27588 -10.27367 -10.27290 Alpha occ. eigenvalues -- -10.26976 -10.26519 -10.25203 -10.24221 -10.21413 Alpha occ. eigenvalues -- -8.08681 -6.02348 -6.01979 -6.01812 -1.25256 Alpha occ. eigenvalues -- -1.24139 -1.12310 -1.10554 -1.03701 -0.94804 Alpha occ. eigenvalues -- -0.94332 -0.91729 -0.89654 -0.87925 -0.86979 Alpha occ. eigenvalues -- -0.86558 -0.83478 -0.80126 -0.80006 -0.77172 Alpha occ. eigenvalues -- -0.76145 -0.74541 -0.69584 -0.68507 -0.65801 Alpha occ. eigenvalues -- -0.65515 -0.63866 -0.62962 -0.62566 -0.61541 Alpha occ. eigenvalues -- -0.60194 -0.58819 -0.57120 -0.56732 -0.55109 Alpha occ. eigenvalues -- -0.54325 -0.53519 -0.52244 -0.51324 -0.51241 Alpha occ. eigenvalues -- -0.49741 -0.48815 -0.48144 -0.47692 -0.47417 Alpha occ. eigenvalues -- -0.47333 -0.46004 -0.45899 -0.45314 -0.44913 Alpha occ. eigenvalues -- -0.44202 -0.43884 -0.43416 -0.42927 -0.42685 Alpha occ. eigenvalues -- -0.42293 -0.40479 -0.40112 -0.38914 -0.38780 Alpha occ. eigenvalues -- -0.38626 -0.38110 -0.37208 -0.36107 -0.35660 Alpha occ. eigenvalues -- -0.35096 -0.33994 -0.33827 -0.32953 -0.32608 Alpha occ. eigenvalues -- -0.30939 -0.30031 -0.29202 -0.28389 -0.27164 Alpha occ. eigenvalues -- -0.26530 -0.24336 -0.19442 Alpha virt. eigenvalues -- -0.15646 -0.07454 -0.02458 -0.01463 0.00301 Alpha virt. eigenvalues -- 0.00810 0.01148 0.01798 0.03114 0.03628 Alpha virt. eigenvalues -- 0.05450 0.06897 0.08897 0.10231 0.10612 Alpha virt. eigenvalues -- 0.11223 0.12259 0.13241 0.14256 0.14404 Alpha virt. eigenvalues -- 0.15366 0.15720 0.16121 0.16950 0.17314 Alpha virt. eigenvalues -- 0.17906 0.17950 0.18184 0.18701 0.19512 Alpha virt. eigenvalues -- 0.20400 0.20811 0.21221 0.22408 0.22612 Alpha virt. eigenvalues -- 0.23373 0.24430 0.25141 0.26147 0.27161 Alpha virt. eigenvalues -- 0.27652 0.29004 0.29731 0.30592 0.30953 Alpha virt. eigenvalues -- 0.32613 0.33035 0.34786 0.35186 0.35765 Alpha virt. eigenvalues -- 0.36599 0.37859 0.38841 0.40356 0.40555 Alpha virt. eigenvalues -- 0.41700 0.43705 0.45042 0.45910 0.47457 Alpha virt. eigenvalues -- 0.48225 0.48934 0.49511 0.50233 0.50520 Alpha virt. eigenvalues -- 0.51053 0.52110 0.52741 0.53799 0.54161 Alpha virt. eigenvalues -- 0.54389 0.54629 0.55317 0.55488 0.56150 Alpha virt. eigenvalues -- 0.56735 0.57052 0.57944 0.58366 0.58555 Alpha virt. eigenvalues -- 0.59276 0.59639 0.60041 0.60124 0.60627 Alpha virt. eigenvalues -- 0.61257 0.62074 0.62500 0.62886 0.63112 Alpha virt. eigenvalues -- 0.64535 0.64891 0.65514 0.65937 0.66326 Alpha virt. eigenvalues -- 0.66864 0.67330 0.67523 0.67933 0.68932 Alpha virt. eigenvalues -- 0.70571 0.71048 0.71335 0.71962 0.72708 Alpha virt. eigenvalues -- 0.72979 0.73546 0.74413 0.75148 0.76230 Alpha virt. eigenvalues -- 0.76675 0.77680 0.78005 0.78209 0.79023 Alpha virt. eigenvalues -- 0.79489 0.79813 0.80278 0.80739 0.81062 Alpha virt. eigenvalues -- 0.82522 0.82960 0.83759 0.84080 0.84138 Alpha virt. eigenvalues -- 0.84664 0.85317 0.86446 0.86857 0.87129 Alpha virt. eigenvalues -- 0.87518 0.88282 0.88697 0.89153 0.89602 Alpha virt. eigenvalues -- 0.90629 0.90790 0.91154 0.92304 0.93098 Alpha virt. eigenvalues -- 0.93507 0.94565 0.95147 0.95614 0.97230 Alpha virt. eigenvalues -- 0.98059 0.98812 0.99594 1.00216 1.01388 Alpha virt. eigenvalues -- 1.02346 1.03293 1.04795 1.06105 1.06976 Alpha virt. eigenvalues -- 1.08436 1.10501 1.11832 1.12148 1.13496 Alpha virt. eigenvalues -- 1.13822 1.15769 1.16801 1.17201 1.18734 Alpha virt. eigenvalues -- 1.20002 1.20816 1.22104 1.23294 1.23463 Alpha virt. eigenvalues -- 1.24550 1.24762 1.25654 1.26206 1.28302 Alpha virt. eigenvalues -- 1.28463 1.30274 1.30660 1.31186 1.31680 Alpha virt. eigenvalues -- 1.32180 1.33606 1.35013 1.35736 1.36156 Alpha virt. eigenvalues -- 1.37025 1.37183 1.37709 1.38082 1.38814 Alpha virt. eigenvalues -- 1.39678 1.40646 1.41766 1.42564 1.43084 Alpha virt. eigenvalues -- 1.44251 1.45090 1.46203 1.46982 1.47654 Alpha virt. eigenvalues -- 1.48178 1.49462 1.50175 1.50523 1.50915 Alpha virt. eigenvalues -- 1.52076 1.52328 1.53880 1.54393 1.55682 Alpha virt. eigenvalues -- 1.58266 1.58958 1.62179 1.63370 1.64737 Alpha virt. eigenvalues -- 1.66721 1.67447 1.69199 1.70979 1.72351 Alpha virt. eigenvalues -- 1.73564 1.75117 1.76348 1.76877 1.77653 Alpha virt. eigenvalues -- 1.78558 1.78928 1.79690 1.80549 1.81443 Alpha virt. eigenvalues -- 1.82190 1.82586 1.83583 1.84012 1.85154 Alpha virt. eigenvalues -- 1.85947 1.87804 1.88500 1.88967 1.89440 Alpha virt. eigenvalues -- 1.90211 1.91867 1.92111 1.92566 1.92812 Alpha virt. eigenvalues -- 1.93584 1.93679 1.95578 1.95834 1.96623 Alpha virt. eigenvalues -- 1.96700 1.97447 1.97679 1.98906 2.00186 Alpha virt. eigenvalues -- 2.00903 2.01673 2.03163 2.03547 2.04096 Alpha virt. eigenvalues -- 2.05516 2.05917 2.06555 2.07386 2.07918 Alpha virt. eigenvalues -- 2.09153 2.10358 2.10972 2.11457 2.12252 Alpha virt. eigenvalues -- 2.13382 2.13583 2.15238 2.16487 2.17649 Alpha virt. eigenvalues -- 2.19440 2.20786 2.22793 2.23591 2.25178 Alpha virt. eigenvalues -- 2.25494 2.26307 2.27330 2.28359 2.28759 Alpha virt. eigenvalues -- 2.28874 2.30211 2.31122 2.31304 2.32158 Alpha virt. eigenvalues -- 2.32744 2.33489 2.34981 2.36071 2.37651 Alpha virt. eigenvalues -- 2.38216 2.39500 2.40060 2.40362 2.41095 Alpha virt. eigenvalues -- 2.43173 2.43755 2.44314 2.44738 2.45697 Alpha virt. eigenvalues -- 2.47834 2.48117 2.49056 2.49912 2.50192 Alpha virt. eigenvalues -- 2.50562 2.51811 2.52446 2.53398 2.53583 Alpha virt. eigenvalues -- 2.55511 2.56287 2.57889 2.59161 2.60228 Alpha virt. eigenvalues -- 2.60508 2.61076 2.62372 2.63206 2.63933 Alpha virt. eigenvalues -- 2.64442 2.65017 2.65270 2.66753 2.67361 Alpha virt. eigenvalues -- 2.67787 2.68907 2.70494 2.70925 2.71836 Alpha virt. eigenvalues -- 2.72883 2.75342 2.77163 2.77905 2.78629 Alpha virt. eigenvalues -- 2.81510 2.82479 2.83406 2.83884 2.84043 Alpha virt. eigenvalues -- 2.85790 2.88289 2.89893 2.91762 2.94917 Alpha virt. eigenvalues -- 2.96260 2.97466 2.98558 2.99474 3.05517 Alpha virt. eigenvalues -- 3.05942 3.07820 3.08158 3.10394 3.13540 Alpha virt. eigenvalues -- 3.15569 3.17647 3.19268 3.20211 3.22072 Alpha virt. eigenvalues -- 3.26549 3.27617 3.31750 3.34265 3.37228 Alpha virt. eigenvalues -- 3.40084 3.42602 3.42935 3.45735 3.46086 Alpha virt. eigenvalues -- 3.49713 3.52536 3.53090 3.58379 3.68842 Alpha virt. eigenvalues -- 3.80749 3.85001 3.96140 4.04904 4.05894 Alpha virt. eigenvalues -- 4.07223 4.10409 4.13215 4.14513 4.16567 Alpha virt. eigenvalues -- 4.16867 4.18867 4.20119 4.24247 4.24752 Alpha virt. eigenvalues -- 4.30301 4.33830 4.35820 4.39895 4.43332 Alpha virt. eigenvalues -- 4.44053 4.44720 4.48782 4.55048 4.64064 Alpha virt. eigenvalues -- 4.66330 4.72810 4.80151 4.92116 5.22376 Alpha virt. eigenvalues -- 5.49709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.166291 -0.000000 -0.000003 0.022589 -0.000958 0.000000 2 F -0.000000 9.113927 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.159976 0.000010 0.000001 -0.000000 4 O 0.022589 0.000000 0.000010 8.205015 0.290747 -0.000062 5 H -0.000958 0.000000 0.000001 0.290747 0.370951 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000062 0.000004 6.776279 7 N 0.000000 0.000000 -0.000050 0.000116 0.000001 -0.070068 8 N -0.000028 -0.000000 -0.000397 -0.002583 -0.000198 -0.076121 9 N -0.075011 -0.000000 -0.000007 0.000240 0.000006 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000007 0.000007 0.000001 0.451077 12 C 0.000002 -0.000000 -0.000010 0.003974 -0.000340 0.505659 13 C -0.000039 0.000000 -0.003656 -0.068422 0.008217 0.005714 14 C -0.001943 -0.000021 -0.002116 0.200675 -0.025185 -0.000048 15 C 0.000891 0.004461 -0.063744 -0.035957 -0.006197 -0.000100 16 C -0.000034 -0.042692 0.002012 -0.003931 0.004916 -0.000215 17 C -0.000010 0.272189 0.000170 0.000872 0.000019 -0.000011 18 C 0.000001 -0.042960 0.001820 -0.000007 -0.000031 0.000000 19 C -0.000002 0.004089 -0.038622 -0.000078 0.000005 0.000001 20 C -0.000070 0.000027 0.235393 0.002485 0.000388 0.000010 21 C -0.073148 0.000000 -0.003132 -0.056957 -0.003644 -0.000001 22 C 0.267937 0.000000 0.000890 -0.007632 0.001191 0.000000 23 C 0.321169 0.000000 0.000000 0.000653 -0.000145 0.000000 24 C -0.071035 0.000000 -0.000000 0.000025 -0.000002 0.000000 25 C 0.001741 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000119 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000129 -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 -0.040794 33 H 0.000036 -0.000000 0.000000 0.004506 -0.000170 -0.029295 34 H -0.000061 -0.000930 -0.000016 0.006614 0.001269 0.000002 35 H -0.000000 0.000405 -0.000011 -0.000000 -0.000000 0.000000 36 H 0.004100 -0.000000 0.019623 0.002639 -0.000032 -0.000000 37 H -0.026890 0.000000 0.000000 0.000000 -0.000000 0.000000 38 H 0.000014 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 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-0.006481 -0.009864 -0.000166 -0.000157 -0.011016 0.000000 25 C -0.004450 -0.034813 0.002609 0.002780 -0.038680 0.000000 26 C 0.002187 0.375152 -0.026310 0.000443 0.004140 0.000000 27 C 0.000074 -0.028497 0.381062 0.003677 0.000420 -0.000000 28 C 0.000001 0.003306 -0.038277 -0.039120 0.003440 0.000000 29 C 0.000001 0.000488 0.003584 0.381611 -0.031474 -0.000000 30 C -0.000150 0.004001 0.000521 -0.026587 0.378956 -0.000000 31 C 0.000000 -0.000192 -0.005005 -0.005139 -0.000174 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000085 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000072 0.000360 37 H 0.424679 0.002529 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002529 0.515724 -0.003989 0.000014 -0.000122 0.000000 39 H -0.000002 -0.003989 0.501652 -0.000121 0.000014 0.000000 40 H 0.000000 0.000014 -0.000121 0.503330 -0.003945 0.000000 41 H -0.000007 -0.000122 0.000014 -0.003945 0.504281 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.483639 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.016711 43 1 S 0.001000 2 F -0.000000 3 F 0.000162 4 O -0.001379 5 H -0.000284 6 N 0.000116 7 N 0.002454 8 N -0.036148 9 N -0.000024 10 N 0.000000 11 C -0.000206 12 C -0.001009 13 C 0.388033 14 C -0.039934 15 C 0.005743 16 C 0.000001 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000017 21 C -0.002639 22 C 0.001059 23 C -0.000003 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000005 33 H 0.001041 34 H -0.000006 35 H -0.000000 36 H 0.000125 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.016711 43 H 0.496367 Mulliken charges: 1 1 S 0.463148 2 F -0.308495 3 F -0.322139 4 O -0.567039 5 H 0.359663 6 N -0.521970 7 N -0.287302 8 N -0.303575 9 N -0.493313 10 N -0.526784 11 C 0.185661 12 C 0.285931 13 C -0.072062 14 C 0.144789 15 C -0.012681 16 C -0.242023 17 C 0.347525 18 C -0.248793 19 C -0.214019 20 C 0.285798 21 C -0.055776 22 C 0.041937 23 C -0.343232 24 C 0.291054 25 C 0.047804 26 C -0.150008 27 C -0.113764 28 C 0.037271 29 C -0.107623 30 C -0.132880 31 C 0.286526 32 H 0.168311 33 H 0.194066 34 H 0.160510 35 H 0.143019 36 H 0.221773 37 H 0.240447 38 H 0.172143 39 H 0.183908 40 H 0.182714 41 H 0.178877 42 H 0.198383 43 H 0.202221 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.463148 2 F -0.308495 3 F -0.322139 4 O -0.207377 6 N -0.521970 7 N -0.287302 8 N -0.303575 9 N -0.493313 10 N -0.526784 11 C 0.353973 12 C 0.479997 13 C 0.328543 14 C 0.144789 15 C -0.012681 16 C -0.081513 17 C 0.347525 18 C -0.105774 19 C -0.214019 20 C 0.285798 21 C 0.165996 22 C 0.041937 23 C -0.102785 24 C 0.291054 25 C 0.047804 26 C 0.022135 27 C 0.070144 28 C 0.037271 29 C 0.075090 30 C 0.045997 31 C 0.286526 Electronic spatial extent (au): = 101862.8363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7657 Y= -11.2384 Z= 8.9404 Tot= 14.3812 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8132 YY= -345.9315 ZZ= -150.3575 XY= -8.1205 XZ= 45.0213 YZ= -25.9792 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.2209 YY= -119.8974 ZZ= 75.6766 XY= -8.1205 XZ= 45.0213 YZ= -25.9792 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1149.3651 YYY= -6032.5871 ZZZ= -4836.1591 XYY= -551.3447 XXY= -1394.9803 XXZ= -1135.7833 XZZ= 132.3005 YZZ= -2125.9601 YYZ= -2018.5946 XYZ= 233.0646 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7814.1218 YYYY= -85398.1316 ZZZZ= -106991.8712 XXXY= -8331.4181 XXXZ= -5379.3326 YYYX= -10615.6957 YYYZ= -38227.8713 ZZZX= -335.8640 ZZZY= -49660.3662 XXYY= -12414.4463 XXZZ= -12272.9427 YYZZ= -34497.5365 XXYZ= -8925.7859 YYXZ= -752.8118 ZZXY= 444.3322 N-N= 2.805649625336D+03 E-N=-9.715529597176D+03 KE= 1.740978853328D+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=dmso)\\gaussian input\\0,1\S,2.200556 4275,5.3576155498,7.7226241354\F,-0.3492734031,7.4183643397,1.46787595 01\F,2.9511946588,10.1493770626,4.8143600442\O,2.7285726512,5.92581563 84,5.0477206388\H,1.7840206258,5.7324466671,4.9795028623\N,5.158694317 9,6.087779615,1.6332581052\N,4.9061730512,8.1497822963,2.5263213264\N, 4.7454834425,7.1990809747,3.4719595697\N,1.8820663882,7.728177437,8.74 62253132\N,-0.1042645403,9.145839265,15.9431338809\C,5.1524037112,7.43 31170883,1.4455836106\C,4.8943782729,5.9798304029,2.9221729139\C,4.413 0768696,7.5490723693,4.8290798691\C,2.9129603161,7.3172614052,5.134858 808\C,2.0136924758,8.0946124972,4.1224472407\C,1.1935354399,7.39119883 02,3.2350837734\C,0.4341964342,8.1059151497,2.3213618905\C,0.418134730 6,9.5013798233,2.3048826801\C,1.2569688655,10.2001146995,3.1588224951\ C,2.0444661908,9.4864024087,4.0230419119\C,2.5611794103,7.8425363477,6 .4707016299\C,2.2053069345,7.1220927331,7.5932096657\C,1.7699869231,5. 5050408347,9.3403399625\C,1.6431526546,6.8518932856,9.7255199061\C,1.2 710079141,7.3212074162,11.0685257006\C,1.0710994229,6.4276881048,12.12 87597475\C,0.717326066,6.8927835269,13.3851435188\C,0.5592025515,8.268 4243101,13.5964664874\C,0.7588122322,9.1712973882,12.5431149021\C,1.11 18396634,8.6958633292,11.2916429077\C,0.1933642584,8.7522708273,14.891 0453951\H,5.3408772266,7.8996416546,0.4879256723\H,4.8032888498,5.0673 830002,3.4933332546\H,1.167855961,6.3084496197,3.1977960644\H,-0.29679 30484,9.9962668179,1.6468997894\H,2.5749137463,8.9206149343,6.59563762 23\H,1.6203189915,4.6219482029,9.9471376874\H,1.1930019455,5.359508196 5,11.9870391108\H,0.5642796583,6.1969449953,14.202524302\H,0.636007770 3,10.2357156143,12.710569573\H,1.2676315997,9.3858004073,10.4700397751 \H,4.6669873249,8.5972545417,4.9712015913\H,4.9973180172,6.9321893918, 5.5161047145\\Version=ES64L-G16RevA.03\HF=-1753.1033436\RMSD=4.705e-09 \RMSF=7.883e-07\Dipole=0.3012479,-4.4215394,3.517439\Quadrupole=32.877 1319,-89.1408006,56.2636687,-6.0374274,33.4722641,-19.3148723\PG=C01 [ X(C21H13F2N5O1S1)]\\@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 6 hours 46 minutes 41.6 seconds. Elapsed time: 0 days 1 hours 41 minutes 47.8 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 29 08:14:13 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-19591.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.2005564275,5.3576155498,7.7226241354 F,0,-0.3492734031,7.4183643397,1.4678759501 F,0,2.9511946588,10.1493770626,4.8143600442 O,0,2.7285726512,5.9258156384,5.0477206388 H,0,1.7840206258,5.7324466671,4.9795028623 N,0,5.1586943179,6.087779615,1.6332581052 N,0,4.9061730512,8.1497822963,2.5263213264 N,0,4.7454834425,7.1990809747,3.4719595697 N,0,1.8820663882,7.728177437,8.7462253132 N,0,-0.1042645403,9.145839265,15.9431338809 C,0,5.1524037112,7.4331170883,1.4455836106 C,0,4.8943782729,5.9798304029,2.9221729139 C,0,4.4130768696,7.5490723693,4.8290798691 C,0,2.9129603161,7.3172614052,5.134858808 C,0,2.0136924758,8.0946124972,4.1224472407 C,0,1.1935354399,7.3911988302,3.2350837734 C,0,0.4341964342,8.1059151497,2.3213618905 C,0,0.4181347306,9.5013798233,2.3048826801 C,0,1.2569688655,10.2001146995,3.1588224951 C,0,2.0444661908,9.4864024087,4.0230419119 C,0,2.5611794103,7.8425363477,6.4707016299 C,0,2.2053069345,7.1220927331,7.5932096657 C,0,1.7699869231,5.5050408347,9.3403399625 C,0,1.6431526546,6.8518932856,9.7255199061 C,0,1.2710079141,7.3212074162,11.0685257006 C,0,1.0710994229,6.4276881048,12.1287597475 C,0,0.717326066,6.8927835269,13.3851435188 C,0,0.5592025515,8.2684243101,13.5964664874 C,0,0.7588122322,9.1712973882,12.5431149021 C,0,1.1118396634,8.6958633292,11.2916429077 C,0,0.1933642584,8.7522708273,14.8910453951 H,0,5.3408772266,7.8996416546,0.4879256723 H,0,4.8032888498,5.0673830002,3.4933332546 H,0,1.167855961,6.3084496197,3.1977960644 H,0,-0.2967930484,9.9962668179,1.6468997894 H,0,2.5749137463,8.9206149343,6.5956376223 H,0,1.6203189915,4.6219482029,9.9471376874 H,0,1.1930019455,5.3595081965,11.9870391108 H,0,0.5642796583,6.1969449953,14.202524302 H,0,0.6360077703,10.2357156143,12.710569573 H,0,1.2676315997,9.3858004073,10.4700397751 H,0,4.6669873249,8.5972545417,4.9712015913 H,0,4.9973180172,6.9321893918,5.5161047145 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7692 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6805 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3472 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.374 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9666 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4063 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3584 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3202 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3505 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3199 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3457 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4404 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3421 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3357 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1621 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0818 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0803 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5484 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0878 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0927 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5614 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4779 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3982 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3957 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3865 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0837 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3957 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.386 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0904 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3698 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3805 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0854 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4066 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0819 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4705 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4009 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4017 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3856 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0844 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4007 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0843 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4016 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4296 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3845 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0845 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 89.0609 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.296 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.4125 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.3156 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7894 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.0731 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.094 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.1292 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.1812 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2718 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5456 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3002 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.0227 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.6771 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 111.9168 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.6593 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.3804 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.1564 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.019 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6972 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 105.2431 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 112.1421 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.1148 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.8178 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.8483 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 105.7859 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.9267 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 122.0025 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 117.9972 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.6973 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.5745 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.6455 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.2243 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.7428 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.9722 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 119.3286 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 117.9348 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.6687 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 118.2919 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.0458 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.4279 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 123.493 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.6513 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.0048 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.3429 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.7611 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.4964 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.6667 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.7596 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2486 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.9908 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.2868 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.3647 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.3462 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5851 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.1501 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.2648 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.5698 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.886 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.5438 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.6869 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.2748 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 120.0383 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.2096 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.8596 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.9308 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.6314 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 120.0047 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.3639 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6374 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.1548 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.2078 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.016 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9829 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3571 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.5061 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.1012 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7718 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -164.1252 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -43.5566 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 75.2844 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.121 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.684 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.287 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.7998 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.2671 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -178.0765 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.0896 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.4817 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.3677 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.7146 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 177.95 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -2.1323 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 102.0795 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -19.111 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -138.2515 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -75.2644 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 163.5452 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 44.4047 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.5224 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.4771 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.4514 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.9258 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.8174 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -55.6185 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -172.7628 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -174.4465 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 64.1176 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -53.0267 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -54.6476 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.0835 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 66.7722 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.3906 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.207 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 114.8926 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -61.9238 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -124.8978 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.2858 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 5.7958 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -173.8204 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -111.49 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 68.8938 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 128.3203 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -51.2958 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.1857 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.5387 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.2431 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.4038 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 2.9989 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.1181 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.8763 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.0067 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.7816 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.0617 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.0011 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.8421 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.0806 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.8347 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.8047 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -172.28 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.0781 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 174.8622 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.5221 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.313 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 4.7255 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -178.6733 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -175.6529 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.9483 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.1745 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.6186 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.4645 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) -0.0204 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -177.2068 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 2.84 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.3805 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.5726 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8283 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.4154 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1248 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.6315 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8425 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0863 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1117 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9595 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0405 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9683 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.7215 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2063 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0583 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9571 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8697 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1149 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0712 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9677 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9443 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) 0.0169 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0145 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9426 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9464 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0184 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 2.200556 5.357616 7.722624 2 9 0 -0.349273 7.418364 1.467876 3 9 0 2.951195 10.149377 4.814360 4 8 0 2.728573 5.925816 5.047721 5 1 0 1.784021 5.732447 4.979503 6 7 0 5.158694 6.087780 1.633258 7 7 0 4.906173 8.149782 2.526321 8 7 0 4.745483 7.199081 3.471960 9 7 0 1.882066 7.728177 8.746225 10 7 0 -0.104265 9.145839 15.943134 11 6 0 5.152404 7.433117 1.445584 12 6 0 4.894378 5.979830 2.922173 13 6 0 4.413077 7.549072 4.829080 14 6 0 2.912960 7.317261 5.134859 15 6 0 2.013692 8.094612 4.122447 16 6 0 1.193535 7.391199 3.235084 17 6 0 0.434196 8.105915 2.321362 18 6 0 0.418135 9.501380 2.304883 19 6 0 1.256969 10.200115 3.158822 20 6 0 2.044466 9.486402 4.023042 21 6 0 2.561179 7.842536 6.470702 22 6 0 2.205307 7.122093 7.593210 23 6 0 1.769987 5.505041 9.340340 24 6 0 1.643153 6.851893 9.725520 25 6 0 1.271008 7.321207 11.068526 26 6 0 1.071099 6.427688 12.128760 27 6 0 0.717326 6.892784 13.385144 28 6 0 0.559203 8.268424 13.596466 29 6 0 0.758812 9.171297 12.543115 30 6 0 1.111840 8.695863 11.291643 31 6 0 0.193364 8.752271 14.891045 32 1 0 5.340877 7.899642 0.487926 33 1 0 4.803289 5.067383 3.493333 34 1 0 1.167856 6.308450 3.197796 35 1 0 -0.296793 9.996267 1.646900 36 1 0 2.574914 8.920615 6.595638 37 1 0 1.620319 4.621948 9.947138 38 1 0 1.193002 5.359508 11.987039 39 1 0 0.564280 6.196945 14.202524 40 1 0 0.636008 10.235716 12.710570 41 1 0 1.267632 9.385800 10.470040 42 1 0 4.666987 8.597255 4.971202 43 1 0 4.997318 6.932189 5.516105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061883 0.000000 3 F 5.655302 5.436035 0.000000 4 O 2.785096 4.951376 4.235858 0.000000 5 H 2.799770 4.441259 4.571525 0.966553 0.000000 6 N 6.809119 5.668820 5.611509 4.194077 4.765715 7 N 6.489847 5.410637 3.613231 4.005674 4.648596 8 N 5.285433 5.479141 3.704829 2.858698 3.632350 9 N 2.601684 7.619005 4.739705 4.200478 4.263889 10 N 9.340215 14.580031 11.584150 11.709122 11.636927 11 C 7.240328 5.501742 4.855105 4.595901 5.169804 12 C 5.539689 5.628520 4.974078 3.035059 3.737396 13 C 4.250921 5.830502 2.983103 2.349536 3.199171 14 C 3.323291 4.909089 2.850449 1.406312 1.951993 15 C 4.526295 3.617688 2.362141 2.463912 2.523315 16 C 5.028675 2.346065 3.631945 2.790939 2.478534 17 C 6.312433 1.347215 4.089750 4.177323 3.810655 18 C 7.049804 2.372435 3.624054 5.064182 4.819138 19 C 6.720747 3.630076 2.369342 4.899305 4.853114 20 C 5.546003 4.066404 1.374000 3.767724 3.882632 21 C 2.805742 5.803354 2.866547 2.393055 2.698171 22 C 1.769223 6.643295 4.176458 2.860839 2.989994 23 C 1.680514 8.374232 6.591631 4.418429 4.366785 24 C 2.560304 8.513480 6.058371 4.890558 4.878287 25 C 3.989337 9.736900 7.066552 6.349938 6.313758 26 C 4.672768 10.800618 8.419392 7.289733 7.218275 27 C 6.051515 11.976441 9.436837 8.630919 8.552135 28 C 6.757875 12.192237 9.294353 9.125516 9.065507 29 C 6.313472 11.267721 8.093011 8.402026 8.371677 30 C 5.006705 10.013653 6.888477 7.019512 7.005482 31 C 8.181612 13.500194 10.540262 10.550221 10.482757 32 H 8.286397 5.793940 5.430463 5.613542 6.125539 33 H 4.974470 6.014856 5.567947 2.730838 3.430305 34 H 4.737576 2.554646 4.532803 2.450401 1.971273 35 H 8.041658 2.584644 4.539347 6.106308 5.797947 36 H 3.755690 6.091106 2.196450 3.374682 3.660850 37 H 2.413782 9.143146 7.659576 5.189661 5.092877 38 H 4.381827 10.829141 8.802353 7.129714 7.042297 39 H 6.735799 12.825666 10.462156 9.411063 9.314916 40 H 7.150054 11.632128 8.229075 9.037329 9.020352 41 H 4.964364 9.355434 5.950138 6.596013 6.615107 42 H 4.914150 6.231047 2.318971 3.301499 4.064319 43 H 3.894854 6.723880 3.876772 2.525743 3.471686 6 7 8 9 10 6 N 0.000000 7 N 2.261235 0.000000 8 N 2.187820 1.350513 0.000000 9 N 8.001344 6.928938 6.024697 0.000000 10 N 15.550659 14.356444 13.521838 7.599393 0.000000 11 C 1.358379 1.319937 2.080038 8.005094 15.515958 12 C 1.320158 2.205794 1.345737 6.786039 14.302289 13 C 3.592297 2.430369 1.440404 4.667132 12.102819 14 C 4.337759 3.386806 2.477366 3.778037 11.369527 15 C 4.484917 3.304104 2.947506 4.640143 12.054852 16 C 4.470708 3.855058 3.565018 5.564199 12.894091 17 C 5.183362 4.476886 4.553396 6.596809 13.672017 18 C 5.880191 4.692370 5.038710 6.839462 13.652883 19 C 5.870444 4.233274 4.612374 6.141685 12.899731 20 C 5.192314 3.495153 3.582042 5.042439 12.116997 21 C 5.764297 4.599079 3.765325 2.377453 9.926236 22 C 6.731517 5.833025 4.841810 1.342113 8.896679 23 C 8.439315 7.953689 6.794206 2.303882 7.769499 24 C 8.855936 8.010011 6.989421 1.335654 6.853786 25 C 10.279092 9.320419 8.354323 2.435589 5.383536 26 C 11.268519 10.482377 9.435907 3.713553 4.829004 27 C 12.588908 11.706430 10.704723 4.855313 3.506364 28 C 13.001111 11.893626 11.007910 5.056350 2.591697 29 C 12.161086 10.889456 10.102923 4.214340 3.507945 30 C 10.791827 9.566924 8.751638 2.829985 4.828846 31 C 14.405657 13.246130 12.390711 6.454401 1.162054 32 H 2.151237 2.099189 3.122457 8.955015 16.433686 33 H 2.151140 3.232164 2.132589 6.573146 13.989833 34 H 4.292233 4.220948 3.697000 5.771550 13.119173 35 H 6.711095 5.590505 6.048111 7.764798 14.322800 36 H 6.271052 4.752714 4.175215 2.554794 9.726480 37 H 9.153653 8.849348 7.637814 3.340563 7.706604 38 H 11.111160 10.539376 9.408014 4.072871 5.627601 39 H 13.383087 12.609494 11.559920 5.818284 3.488933 40 H 12.663605 11.238520 10.557502 4.853497 3.490746 41 H 10.203236 8.824363 8.114821 2.469166 5.647516 42 H 4.204891 2.496974 2.051531 4.770942 11.977023 43 H 3.976879 3.229496 2.076820 4.557639 11.817332 11 12 13 14 15 11 C 0.000000 12 C 2.087806 0.000000 13 C 3.465270 2.516042 0.000000 14 C 4.317323 3.257410 1.548414 0.000000 15 C 4.177880 3.769789 2.560076 1.561389 0.000000 16 C 4.344733 3.973174 3.595997 2.563403 1.398164 17 C 4.845733 4.977392 4.736055 3.831711 2.395588 18 C 5.237309 5.728797 5.112987 4.359277 2.797917 19 C 5.076010 5.576518 4.447337 3.867541 2.436051 20 C 4.529740 4.650802 3.164374 2.587584 1.395675 21 C 5.668675 4.637407 2.492101 1.477883 2.424373 22 C 6.824619 5.509487 3.563281 2.565610 3.609529 23 C 8.802579 7.154028 5.613863 4.719810 5.830238 24 C 9.011660 7.590553 5.668656 4.785723 5.751180 25 C 10.376838 9.016162 6.989650 6.156657 7.028353 26 C 11.480339 9.978942 8.106272 7.286868 8.232142 27 C 12.748136 11.302876 9.343207 8.547993 9.429873 28 C 13.016881 11.746146 9.604003 8.834234 9.586594 29 C 12.061514 10.947643 8.688590 7.934738 8.581469 30 C 10.717536 9.577706 7.346973 6.561293 7.250669 31 C 14.391410 13.154462 10.977104 10.229303 10.941152 32 H 1.081793 3.132187 4.453014 5.275219 4.931320 33 H 3.148310 1.080316 2.845218 3.365992 4.164343 34 H 4.495748 3.751123 3.838188 2.795586 2.181925 35 H 6.025281 6.686280 6.188530 5.444763 3.883680 36 H 5.948038 5.246186 2.894944 2.195198 2.667193 37 H 9.625732 7.868509 6.523961 5.665127 6.792728 38 H 11.449847 9.811054 8.148586 7.330991 8.366967 39 H 13.613175 12.084834 10.222668 9.433661 10.359049 40 H 12.456015 11.491692 9.143423 8.431683 8.957577 41 H 10.017247 9.040145 6.714747 5.954000 6.520407 42 H 3.744440 3.331836 1.087821 2.177562 2.830725 43 H 4.104159 2.765152 1.092651 2.153642 3.492210 16 17 18 19 20 16 C 0.000000 17 C 1.386471 0.000000 18 C 2.432978 1.395654 0.000000 19 C 2.810667 2.400826 1.386033 0.000000 20 C 2.394752 2.719270 2.365851 1.369822 0.000000 21 C 3.541663 4.670165 4.969753 4.269389 2.993380 22 C 4.482116 5.647753 6.068063 5.480634 4.285082 23 C 6.415921 7.603613 8.203407 7.779336 6.648326 24 C 6.528305 7.606294 7.974102 7.381141 6.294438 25 C 7.834138 8.822069 9.070942 8.417346 7.411150 26 C 8.946553 9.970313 10.314189 9.732704 8.718133 27 C 10.173441 11.133693 11.387119 10.761380 9.804953 28 C 10.417781 11.276969 11.359575 10.637797 9.764217 29 C 9.486684 10.282249 10.249215 9.453654 8.622287 30 C 8.161922 9.015164 9.049417 8.272037 7.370706 31 C 11.777704 12.588595 12.610439 11.868975 11.048938 32 H 5.000584 5.242094 5.486373 5.394828 5.087355 33 H 4.300829 5.449327 6.348411 6.247657 5.236356 34 H 1.083695 2.130088 3.399144 3.892880 3.398361 35 H 3.395554 2.136042 1.090402 2.177531 3.374538 36 H 3.942162 4.849313 4.837309 3.896896 2.686957 37 H 7.273415 8.467430 9.146484 8.793702 7.677091 38 H 8.984681 10.076897 10.559341 10.068415 9.010078 39 H 11.050202 12.034247 12.348867 11.767265 10.799692 40 H 9.908933 10.607187 10.433841 9.571976 8.832800 41 H 7.505232 8.290577 8.210042 7.356434 6.494411 42 H 4.066146 5.017926 5.097004 4.181161 2.926979 43 H 4.458981 5.692635 6.154803 5.497847 4.180021 21 22 23 24 25 21 C 0.000000 22 C 1.380474 0.000000 23 C 3.784798 2.420088 0.000000 24 C 3.523917 2.221660 1.406578 0.000000 25 C 4.803781 3.604217 2.556182 1.470514 0.000000 26 C 6.019614 4.726504 3.019107 2.506543 1.400870 27 C 7.218818 5.984410 4.403903 3.775139 2.420089 28 C 7.413893 6.329520 5.216982 4.262128 2.791840 29 C 6.472120 5.549157 4.972090 3.755068 2.420659 30 C 5.105901 4.165433 3.797643 2.476946 1.401711 31 C 8.794109 7.743630 6.621221 5.691746 4.221483 32 H 6.597241 7.805219 9.841271 10.005203 11.351102 33 H 4.646854 5.270705 6.601511 7.211871 8.656805 34 H 3.873846 4.588898 6.224056 6.567527 7.936290 35 H 6.006299 7.062576 9.145038 8.883388 9.918719 36 H 1.085381 2.089603 4.455047 3.865741 4.925952 37 H 4.831461 3.483376 1.081876 2.241047 2.943727 38 H 6.202203 4.841198 2.712768 2.746692 2.167491 39 H 8.153322 6.872547 5.057005 4.651504 3.403730 40 H 6.954822 6.192311 5.918077 4.623323 3.404980 41 H 4.477682 3.778857 4.072945 2.667585 2.149591 42 H 2.693052 3.887274 6.086359 5.898593 7.094951 43 H 2.770335 3.485076 5.203575 5.382941 6.698216 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.409255 1.400731 0.000000 29 C 2.792240 2.429477 1.401632 0.000000 30 C 2.418066 2.790964 2.408386 1.384503 0.000000 31 C 3.715417 2.449484 1.429643 2.451141 3.715169 32 H 12.486259 13.737875 13.958304 12.959167 11.629232 33 H 9.505275 10.857029 11.416314 10.728395 9.359824 34 H 8.932284 10.214033 10.599260 9.782546 8.438794 35 H 11.156849 12.183859 12.104144 10.978269 9.833431 36 H 6.252326 7.325307 7.314373 6.223629 4.923775 37 H 2.884755 4.218053 5.266912 5.308283 4.320073 38 H 1.084414 2.128825 3.384339 3.876529 3.409022 39 H 2.147233 1.084309 2.158323 3.411489 3.875261 40 H 3.876710 3.411284 2.158923 1.084485 2.147304 41 H 3.397117 3.875022 3.394841 2.145355 1.084120 42 H 8.298679 9.449839 9.559143 8.540330 7.252364 43 H 7.706940 8.957771 9.315291 8.506316 7.180831 31 32 33 34 35 31 C 0.000000 32 H 15.319064 0.000000 33 H 12.835016 4.164513 0.000000 34 H 11.985574 5.223925 3.852786 0.000000 35 H 13.311468 6.125552 7.328987 4.260337 0.000000 36 H 8.632144 6.782115 5.425619 4.510936 5.821832 37 H 6.598332 10.680006 7.209806 6.971558 10.072367 38 H 4.576392 12.485462 9.233772 8.840357 11.429676 39 H 2.672327 14.622082 11.572894 11.021832 13.146102 40 H 2.674138 13.303611 11.359372 10.305297 11.105505 41 H 4.593550 10.883134 8.934430 7.897188 8.981531 42 H 10.883043 4.586998 3.829186 4.541752 6.135742 43 H 10.690191 5.131918 2.758035 4.519777 7.237882 36 37 38 39 40 36 H 0.000000 37 H 5.533746 0.000000 38 H 6.607448 2.210835 0.000000 39 H 8.326209 4.658771 2.450503 0.000000 40 H 6.548377 6.334020 4.960961 4.306128 0.000000 41 H 4.115383 4.805424 4.303241 4.959329 2.478160 42 H 2.668356 7.060112 8.471927 10.383208 8.878692 43 H 3.314705 6.031201 7.669364 9.779893 9.038509 41 42 43 41 H 0.000000 42 H 6.512653 0.000000 43 H 6.668751 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167688 0.0585068 0.0553834 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6496253364 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-19591.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1697 178. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2824 1264. Error on total polarization charges = 0.01019 SCF Done: E(RPBE1PBE) = -1753.10334361 A.U. after 1 cycles NFock= 1 Conv=0.72D-09 -V/T= 2.0070 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The smallest alpha delta epsilon is 0.37959980D-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= 46.8260, EpsInf= 2.0079) 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= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 1.71D+03 2.07D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 2.96D+02 3.86D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 3.28D+00 1.79D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 1.84D-02 1.33D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 5.24D-05 7.20D-04. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 9.66D-08 2.08D-05. 61 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.46D-10 9.16D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 1.85D-13 2.68D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 836 with 132 vectors. Isotropic polarizability for W= 0.000000 647.21 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 -- -89.11956 -24.79422 -24.78965 -19.27115 -14.49956 Alpha occ. eigenvalues -- -14.44214 -14.43030 -14.41417 -14.39860 -10.35095 Alpha occ. eigenvalues -- -10.34106 -10.32151 -10.32098 -10.32019 -10.31269 Alpha occ. eigenvalues -- -10.30947 -10.30537 -10.29994 -10.29789 -10.29373 Alpha occ. eigenvalues -- -10.28535 -10.28532 -10.27588 -10.27367 -10.27290 Alpha occ. eigenvalues -- -10.26976 -10.26519 -10.25203 -10.24221 -10.21413 Alpha occ. eigenvalues -- -8.08681 -6.02348 -6.01979 -6.01812 -1.25256 Alpha occ. eigenvalues -- -1.24139 -1.12310 -1.10554 -1.03701 -0.94804 Alpha occ. eigenvalues -- -0.94332 -0.91729 -0.89654 -0.87925 -0.86979 Alpha occ. eigenvalues -- -0.86558 -0.83478 -0.80126 -0.80006 -0.77172 Alpha occ. eigenvalues -- -0.76145 -0.74541 -0.69584 -0.68507 -0.65801 Alpha occ. eigenvalues -- -0.65515 -0.63866 -0.62962 -0.62566 -0.61541 Alpha occ. eigenvalues -- -0.60194 -0.58819 -0.57120 -0.56732 -0.55109 Alpha occ. eigenvalues -- -0.54325 -0.53519 -0.52244 -0.51324 -0.51241 Alpha occ. eigenvalues -- -0.49741 -0.48815 -0.48144 -0.47692 -0.47417 Alpha occ. eigenvalues -- -0.47333 -0.46004 -0.45899 -0.45314 -0.44913 Alpha occ. eigenvalues -- -0.44202 -0.43884 -0.43416 -0.42927 -0.42685 Alpha occ. eigenvalues -- -0.42293 -0.40479 -0.40112 -0.38914 -0.38780 Alpha occ. eigenvalues -- -0.38626 -0.38110 -0.37208 -0.36107 -0.35660 Alpha occ. eigenvalues -- -0.35096 -0.33994 -0.33827 -0.32953 -0.32608 Alpha occ. eigenvalues -- -0.30939 -0.30031 -0.29202 -0.28389 -0.27164 Alpha occ. eigenvalues -- -0.26530 -0.24336 -0.19442 Alpha virt. eigenvalues -- -0.15646 -0.07454 -0.02458 -0.01463 0.00301 Alpha virt. eigenvalues -- 0.00810 0.01148 0.01798 0.03114 0.03628 Alpha virt. eigenvalues -- 0.05450 0.06897 0.08897 0.10231 0.10612 Alpha virt. eigenvalues -- 0.11223 0.12259 0.13241 0.14256 0.14404 Alpha virt. eigenvalues -- 0.15366 0.15720 0.16121 0.16950 0.17314 Alpha virt. eigenvalues -- 0.17906 0.17950 0.18184 0.18701 0.19512 Alpha virt. eigenvalues -- 0.20400 0.20811 0.21221 0.22408 0.22612 Alpha virt. eigenvalues -- 0.23373 0.24430 0.25141 0.26147 0.27161 Alpha virt. eigenvalues -- 0.27652 0.29004 0.29731 0.30592 0.30953 Alpha virt. eigenvalues -- 0.32613 0.33035 0.34786 0.35186 0.35765 Alpha virt. eigenvalues -- 0.36599 0.37859 0.38841 0.40356 0.40555 Alpha virt. eigenvalues -- 0.41700 0.43705 0.45042 0.45910 0.47457 Alpha virt. eigenvalues -- 0.48225 0.48934 0.49511 0.50233 0.50520 Alpha virt. eigenvalues -- 0.51053 0.52110 0.52741 0.53799 0.54161 Alpha virt. eigenvalues -- 0.54389 0.54629 0.55317 0.55488 0.56150 Alpha virt. eigenvalues -- 0.56735 0.57052 0.57944 0.58366 0.58555 Alpha virt. eigenvalues -- 0.59276 0.59639 0.60041 0.60124 0.60627 Alpha virt. eigenvalues -- 0.61257 0.62074 0.62500 0.62886 0.63112 Alpha virt. eigenvalues -- 0.64535 0.64891 0.65514 0.65937 0.66326 Alpha virt. eigenvalues -- 0.66864 0.67330 0.67523 0.67933 0.68932 Alpha virt. eigenvalues -- 0.70571 0.71048 0.71335 0.71962 0.72708 Alpha virt. eigenvalues -- 0.72979 0.73546 0.74413 0.75148 0.76230 Alpha virt. eigenvalues -- 0.76675 0.77680 0.78005 0.78209 0.79023 Alpha virt. eigenvalues -- 0.79489 0.79813 0.80278 0.80739 0.81062 Alpha virt. eigenvalues -- 0.82522 0.82960 0.83759 0.84080 0.84138 Alpha virt. eigenvalues -- 0.84664 0.85317 0.86446 0.86857 0.87129 Alpha virt. eigenvalues -- 0.87518 0.88282 0.88697 0.89153 0.89602 Alpha virt. eigenvalues -- 0.90629 0.90790 0.91154 0.92304 0.93098 Alpha virt. eigenvalues -- 0.93507 0.94565 0.95147 0.95614 0.97230 Alpha virt. eigenvalues -- 0.98059 0.98812 0.99594 1.00216 1.01388 Alpha virt. eigenvalues -- 1.02346 1.03293 1.04795 1.06105 1.06976 Alpha virt. eigenvalues -- 1.08436 1.10501 1.11832 1.12148 1.13496 Alpha virt. eigenvalues -- 1.13822 1.15769 1.16801 1.17201 1.18734 Alpha virt. eigenvalues -- 1.20002 1.20816 1.22104 1.23294 1.23463 Alpha virt. eigenvalues -- 1.24550 1.24762 1.25654 1.26206 1.28302 Alpha virt. eigenvalues -- 1.28463 1.30274 1.30660 1.31186 1.31680 Alpha virt. eigenvalues -- 1.32180 1.33606 1.35013 1.35736 1.36156 Alpha virt. eigenvalues -- 1.37025 1.37183 1.37709 1.38082 1.38814 Alpha virt. eigenvalues -- 1.39678 1.40646 1.41766 1.42564 1.43084 Alpha virt. eigenvalues -- 1.44251 1.45090 1.46203 1.46982 1.47654 Alpha virt. eigenvalues -- 1.48178 1.49462 1.50175 1.50523 1.50915 Alpha virt. eigenvalues -- 1.52076 1.52328 1.53880 1.54393 1.55682 Alpha virt. eigenvalues -- 1.58266 1.58958 1.62179 1.63370 1.64737 Alpha virt. eigenvalues -- 1.66721 1.67447 1.69199 1.70979 1.72351 Alpha virt. eigenvalues -- 1.73564 1.75117 1.76348 1.76877 1.77653 Alpha virt. eigenvalues -- 1.78558 1.78928 1.79690 1.80549 1.81443 Alpha virt. eigenvalues -- 1.82190 1.82586 1.83583 1.84012 1.85154 Alpha virt. eigenvalues -- 1.85947 1.87804 1.88500 1.88967 1.89440 Alpha virt. eigenvalues -- 1.90211 1.91867 1.92111 1.92566 1.92812 Alpha virt. eigenvalues -- 1.93584 1.93679 1.95578 1.95834 1.96623 Alpha virt. eigenvalues -- 1.96700 1.97447 1.97679 1.98906 2.00186 Alpha virt. eigenvalues -- 2.00903 2.01673 2.03163 2.03547 2.04096 Alpha virt. eigenvalues -- 2.05516 2.05917 2.06555 2.07386 2.07918 Alpha virt. eigenvalues -- 2.09153 2.10358 2.10972 2.11457 2.12252 Alpha virt. eigenvalues -- 2.13382 2.13583 2.15238 2.16487 2.17649 Alpha virt. eigenvalues -- 2.19440 2.20786 2.22793 2.23591 2.25178 Alpha virt. eigenvalues -- 2.25494 2.26307 2.27330 2.28359 2.28759 Alpha virt. eigenvalues -- 2.28874 2.30211 2.31122 2.31304 2.32158 Alpha virt. eigenvalues -- 2.32744 2.33489 2.34981 2.36071 2.37651 Alpha virt. eigenvalues -- 2.38216 2.39500 2.40060 2.40362 2.41095 Alpha virt. eigenvalues -- 2.43173 2.43755 2.44314 2.44738 2.45697 Alpha virt. eigenvalues -- 2.47834 2.48117 2.49056 2.49912 2.50192 Alpha virt. eigenvalues -- 2.50562 2.51811 2.52446 2.53398 2.53583 Alpha virt. eigenvalues -- 2.55511 2.56287 2.57889 2.59161 2.60228 Alpha virt. eigenvalues -- 2.60508 2.61076 2.62372 2.63206 2.63933 Alpha virt. eigenvalues -- 2.64442 2.65017 2.65270 2.66753 2.67361 Alpha virt. eigenvalues -- 2.67787 2.68907 2.70494 2.70925 2.71836 Alpha virt. eigenvalues -- 2.72883 2.75342 2.77163 2.77905 2.78629 Alpha virt. eigenvalues -- 2.81510 2.82479 2.83406 2.83884 2.84043 Alpha virt. eigenvalues -- 2.85790 2.88289 2.89893 2.91762 2.94917 Alpha virt. eigenvalues -- 2.96260 2.97466 2.98558 2.99474 3.05517 Alpha virt. eigenvalues -- 3.05942 3.07820 3.08158 3.10394 3.13540 Alpha virt. eigenvalues -- 3.15569 3.17647 3.19268 3.20211 3.22072 Alpha virt. eigenvalues -- 3.26549 3.27617 3.31750 3.34265 3.37228 Alpha virt. eigenvalues -- 3.40084 3.42602 3.42935 3.45735 3.46086 Alpha virt. eigenvalues -- 3.49713 3.52536 3.53090 3.58379 3.68842 Alpha virt. eigenvalues -- 3.80749 3.85001 3.96140 4.04904 4.05894 Alpha virt. eigenvalues -- 4.07223 4.10409 4.13215 4.14513 4.16567 Alpha virt. eigenvalues -- 4.16867 4.18867 4.20119 4.24247 4.24752 Alpha virt. eigenvalues -- 4.30301 4.33830 4.35820 4.39895 4.43332 Alpha virt. eigenvalues -- 4.44053 4.44720 4.48782 4.55048 4.64064 Alpha virt. eigenvalues -- 4.66330 4.72810 4.80151 4.92116 5.22376 Alpha virt. eigenvalues -- 5.49709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.166291 -0.000000 -0.000003 0.022589 -0.000958 0.000000 2 F -0.000000 9.113927 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.159976 0.000010 0.000001 -0.000000 4 O 0.022589 0.000000 0.000010 8.205015 0.290747 -0.000062 5 H -0.000958 0.000000 0.000001 0.290747 0.370951 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000062 0.000004 6.776279 7 N 0.000000 0.000000 -0.000050 0.000116 0.000001 -0.070068 8 N -0.000028 -0.000000 -0.000397 -0.002583 -0.000198 -0.076121 9 N -0.075011 -0.000000 -0.000007 0.000240 0.000006 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000007 0.000007 0.000001 0.451077 12 C 0.000002 -0.000000 -0.000010 0.003974 -0.000340 0.505659 13 C -0.000039 0.000000 -0.003656 -0.068422 0.008217 0.005714 14 C -0.001943 -0.000021 -0.002116 0.200676 -0.025185 -0.000048 15 C 0.000891 0.004461 -0.063744 -0.035957 -0.006197 -0.000100 16 C -0.000034 -0.042692 0.002012 -0.003931 0.004916 -0.000215 17 C -0.000010 0.272189 0.000170 0.000872 0.000019 -0.000011 18 C 0.000001 -0.042960 0.001820 -0.000007 -0.000031 0.000000 19 C -0.000002 0.004089 -0.038622 -0.000078 0.000005 0.000001 20 C -0.000070 0.000027 0.235393 0.002485 0.000388 0.000010 21 C -0.073148 0.000000 -0.003132 -0.056957 -0.003644 -0.000001 22 C 0.267937 0.000000 0.000890 -0.007632 0.001191 0.000000 23 C 0.321169 0.000000 0.000000 0.000653 -0.000145 0.000000 24 C -0.071035 0.000000 -0.000000 0.000025 -0.000002 0.000000 25 C 0.001741 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000119 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000129 -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 -0.040794 33 H 0.000036 -0.000000 0.000000 0.004506 -0.000170 -0.029295 34 H -0.000061 -0.000930 -0.000016 0.006614 0.001269 0.000002 35 H -0.000000 0.000405 -0.000011 -0.000000 -0.000000 0.000000 36 H 0.004100 -0.000000 0.019623 0.002639 -0.000032 -0.000000 37 H -0.026890 0.000000 0.000000 0.000000 -0.000000 0.000000 38 H 0.000014 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000079 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000025 -0.000000 0.013838 0.002879 -0.000192 -0.000178 43 H 0.001000 -0.000000 0.000162 -0.001379 -0.000284 0.000116 7 8 9 10 11 12 1 S 0.000000 -0.000028 -0.075011 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000050 -0.000397 -0.000007 0.000000 0.000007 -0.000010 4 O 0.000116 -0.002583 0.000240 0.000000 0.000007 0.003974 5 H 0.000001 -0.000198 0.000006 0.000000 0.000001 -0.000340 6 N -0.070068 -0.076121 -0.000000 0.000000 0.451077 0.505659 7 N 6.794668 0.283862 -0.000000 0.000000 0.471189 -0.105076 8 N 0.283862 6.751880 0.000000 0.000000 -0.117004 0.377156 9 N -0.000000 0.000000 6.929774 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.729507 0.000000 0.000000 11 C 0.471189 -0.117004 0.000000 0.000000 4.715163 -0.125907 12 C -0.105076 0.377156 -0.000000 0.000000 -0.125907 4.698774 13 C -0.052123 0.232834 -0.000030 -0.000000 0.008957 -0.042240 14 C -0.001286 -0.045205 0.002670 -0.000000 -0.000089 -0.001839 15 C 0.000653 -0.006444 -0.000100 -0.000000 0.000374 0.000426 16 C -0.000649 0.003823 -0.000001 0.000000 0.000190 0.001806 17 C 0.000033 -0.000126 -0.000000 0.000000 0.000085 0.000017 18 C -0.000043 0.000032 0.000000 0.000000 -0.000004 0.000001 19 C -0.000025 -0.000195 -0.000001 0.000000 -0.000011 -0.000012 20 C 0.003648 -0.002034 -0.000021 0.000000 0.000069 -0.000031 21 C -0.000116 0.004806 -0.046417 0.000000 0.000000 0.000289 22 C -0.000001 -0.000007 0.371053 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.109967 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.470461 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.064132 0.000013 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.004983 -0.000092 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000125 -0.000071 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000003 -0.100031 0.000000 0.000000 29 C -0.000000 0.000000 0.000605 -0.000034 0.000000 -0.000000 30 C -0.000000 0.000000 -0.010006 -0.000091 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.896568 0.000000 0.000000 32 H -0.047362 0.005294 -0.000000 0.000000 0.405036 0.005974 33 H 0.002991 -0.040720 -0.000000 0.000000 0.005446 0.392072 34 H -0.000035 0.000126 0.000000 0.000000 -0.000005 0.000570 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000008 0.000037 0.000855 0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.003580 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000027 -0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000513 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000504 -0.000000 0.000000 41 H -0.000000 0.000000 0.014904 -0.000000 0.000000 0.000000 42 H 0.004528 -0.029066 0.000002 0.000000 -0.000039 0.003820 43 H 0.002454 -0.036148 -0.000024 0.000000 -0.000206 -0.001009 13 14 15 16 17 18 1 S -0.000039 -0.001943 0.000891 -0.000034 -0.000010 0.000001 2 F 0.000000 -0.000021 0.004461 -0.042692 0.272189 -0.042960 3 F -0.003656 -0.002116 -0.063744 0.002012 0.000170 0.001820 4 O -0.068422 0.200676 -0.035957 -0.003931 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4.959798 31 C 0.001100 0.005008 -0.040284 0.249345 -0.040694 0.004668 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000004 37 H -0.004450 0.002187 0.000074 0.000001 0.000001 -0.000150 38 H -0.034813 0.375152 -0.028497 0.003306 0.000488 0.004001 39 H 0.002609 -0.026310 0.381062 -0.038277 0.003584 0.000521 40 H 0.002780 0.000443 0.003677 -0.039120 0.381611 -0.026587 41 H -0.038680 0.004140 0.000420 0.003440 -0.031474 0.378956 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000036 -0.000061 -0.000000 0.004100 2 F 0.000000 -0.000000 -0.000000 -0.000930 0.000405 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 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C 0.000000 0.000000 -0.000005 0.003201 0.002952 -0.000553 21 C -0.000000 -0.000000 0.000040 0.000547 0.000002 0.347224 22 C 0.000000 -0.000000 -0.000000 -0.000016 -0.000000 -0.025782 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000054 24 C -0.000002 0.000000 0.000000 -0.000000 0.000000 0.000434 25 C 0.001100 -0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005008 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040284 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.249345 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040694 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004668 -0.000000 -0.000000 0.000000 -0.000000 -0.000004 31 C 4.648275 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.503771 -0.000100 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000100 0.468379 0.000051 0.000000 -0.000001 34 H -0.000000 0.000000 0.000051 0.531113 -0.000148 -0.000023 35 H 0.000000 0.000000 0.000000 -0.000148 0.559368 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000023 0.000000 0.462571 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000192 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.005005 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005139 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000174 -0.000000 -0.000000 0.000000 -0.000000 0.000072 42 H 0.000000 -0.000019 -0.000085 0.000001 -0.000000 0.000360 43 H -0.000000 0.000005 0.001041 -0.000006 -0.000000 0.000125 37 38 39 40 41 42 1 S -0.026890 0.000014 -0.000000 -0.000000 0.000079 -0.000025 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.013838 4 O 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002879 5 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000192 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000178 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004528 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029066 9 N 0.003580 0.000027 0.000001 -0.000003 0.014904 0.000002 10 N 0.000000 -0.000000 0.000513 0.000504 -0.000000 0.000000 11 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000039 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003820 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.373816 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.029208 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006220 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000037 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000010 18 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000101 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000996 21 C -0.000077 0.000000 0.000000 -0.000000 -0.000032 -0.000844 22 C 0.002638 -0.000001 -0.000000 0.000000 -0.000273 0.000187 23 C 0.361922 0.004080 0.000005 0.000001 0.000538 0.000000 24 C -0.006481 -0.009864 -0.000166 -0.000157 -0.011016 0.000000 25 C -0.004450 -0.034813 0.002609 0.002780 -0.038680 0.000000 26 C 0.002187 0.375152 -0.026310 0.000443 0.004140 0.000000 27 C 0.000074 -0.028497 0.381062 0.003677 0.000420 -0.000000 28 C 0.000001 0.003306 -0.038277 -0.039120 0.003440 0.000000 29 C 0.000001 0.000488 0.003584 0.381611 -0.031474 -0.000000 30 C -0.000150 0.004001 0.000521 -0.026587 0.378956 -0.000000 31 C 0.000000 -0.000192 -0.005005 -0.005139 -0.000174 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000085 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000072 0.000360 37 H 0.424679 0.002529 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002529 0.515724 -0.003989 0.000014 -0.000122 0.000000 39 H -0.000002 -0.003989 0.501652 -0.000121 0.000014 0.000000 40 H 0.000000 0.000014 -0.000121 0.503330 -0.003945 0.000000 41 H -0.000007 -0.000122 0.000014 -0.003945 0.504281 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.483639 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.016711 43 1 S 0.001000 2 F -0.000000 3 F 0.000162 4 O -0.001379 5 H -0.000284 6 N 0.000116 7 N 0.002454 8 N -0.036148 9 N -0.000024 10 N 0.000000 11 C -0.000206 12 C -0.001009 13 C 0.388033 14 C -0.039934 15 C 0.005743 16 C 0.000001 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000017 21 C -0.002639 22 C 0.001059 23 C -0.000003 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000005 33 H 0.001041 34 H -0.000006 35 H -0.000000 36 H 0.000125 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.016711 43 H 0.496367 Mulliken charges: 1 1 S 0.463147 2 F -0.308495 3 F -0.322139 4 O -0.567039 5 H 0.359663 6 N -0.521970 7 N -0.287301 8 N -0.303576 9 N -0.493313 10 N -0.526785 11 C 0.185661 12 C 0.285931 13 C -0.072062 14 C 0.144789 15 C -0.012681 16 C -0.242023 17 C 0.347525 18 C -0.248793 19 C -0.214019 20 C 0.285798 21 C -0.055776 22 C 0.041937 23 C -0.343232 24 C 0.291054 25 C 0.047804 26 C -0.150008 27 C -0.113764 28 C 0.037271 29 C -0.107623 30 C -0.132880 31 C 0.286527 32 H 0.168311 33 H 0.194066 34 H 0.160510 35 H 0.143019 36 H 0.221773 37 H 0.240447 38 H 0.172143 39 H 0.183908 40 H 0.182713 41 H 0.178877 42 H 0.198383 43 H 0.202221 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.463147 2 F -0.308495 3 F -0.322139 4 O -0.207376 6 N -0.521970 7 N -0.287301 8 N -0.303576 9 N -0.493313 10 N -0.526785 11 C 0.353973 12 C 0.479997 13 C 0.328543 14 C 0.144789 15 C -0.012681 16 C -0.081513 17 C 0.347525 18 C -0.105774 19 C -0.214019 20 C 0.285798 21 C 0.165997 22 C 0.041937 23 C -0.102785 24 C 0.291054 25 C 0.047804 26 C 0.022135 27 C 0.070144 28 C 0.037271 29 C 0.075091 30 C 0.045997 31 C 0.286527 APT charges: 1 1 S 0.581600 2 F -0.830501 3 F -0.357280 4 O -0.542048 5 H 0.249436 6 N -0.643332 7 N -0.320578 8 N -0.396447 9 N 0.191077 10 N -0.623138 11 C 0.296341 12 C 0.438131 13 C 0.586393 14 C -0.044724 15 C 0.454575 16 C -0.293212 17 C 0.802659 18 C 0.728814 19 C -1.095779 20 C 0.103717 21 C 0.811993 22 C -0.260473 23 C -0.746333 24 C -0.247743 25 C 0.181807 26 C -0.183881 27 C 0.052182 28 C -0.101956 29 C -0.014243 30 C -0.223367 31 C 0.525687 32 H 0.077351 33 H 0.128458 34 H 0.122964 35 H -0.106362 36 H 0.086670 37 H 0.195350 38 H 0.101171 39 H 0.063981 40 H 0.067949 41 H 0.116775 42 H 0.071000 43 H -0.004684 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.581600 2 F -0.830501 3 F -0.357280 4 O -0.292612 6 N -0.643332 7 N -0.320578 8 N -0.396447 9 N 0.191077 10 N -0.623138 11 C 0.373691 12 C 0.566589 13 C 0.652708 14 C -0.044724 15 C 0.454575 16 C -0.170248 17 C 0.802659 18 C 0.622452 19 C -1.095779 20 C 0.103717 21 C 0.898663 22 C -0.260473 23 C -0.550982 24 C -0.247743 25 C 0.181807 26 C -0.082710 27 C 0.116163 28 C -0.101956 29 C 0.053706 30 C -0.106592 31 C 0.525687 Electronic spatial extent (au): = 101862.8364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7657 Y= -11.2384 Z= 8.9404 Tot= 14.3812 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8131 YY= -345.9315 ZZ= -150.3575 XY= -8.1205 XZ= 45.0214 YZ= -25.9792 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.2209 YY= -119.8975 ZZ= 75.6766 XY= -8.1205 XZ= 45.0214 YZ= -25.9792 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1149.3651 YYY= -6032.5882 ZZZ= -4836.1600 XYY= -551.3446 XXY= -1394.9803 XXZ= -1135.7832 XZZ= 132.3007 YZZ= -2125.9603 YYZ= -2018.5948 XYZ= 233.0648 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7814.1218 YYYY= -85398.1449 ZZZZ= -106991.8946 XXXY= -8331.4180 XXXZ= -5379.3324 YYYX= -10615.6953 YYYZ= -38227.8751 ZZZX= -335.8607 ZZZY= -49660.3767 XXYY= -12414.4459 XXZZ= -12272.9423 YYZZ= -34497.5409 XXYZ= -8925.7855 YYXZ= -752.8103 ZZXY= 444.3344 N-N= 2.805649625336D+03 E-N=-9.715529593761D+03 KE= 1.740978853142D+03 Exact polarizability: 229.464 -69.269 539.641 28.070-312.9851172.534 Approx polarizability: 307.032-194.2551144.947 208.517-936.8731958.875 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8526 -1.2109 -0.0015 0.0014 0.0019 5.9401 Low frequencies --- 13.1099 17.8794 28.8064 Diagonal vibrational polarizability: 331.0058057 248.7956447 478.2636822 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 -- 12.2280 17.7106 28.7462 Red. masses -- 7.6756 4.2800 8.6288 Frc consts -- 0.0007 0.0008 0.0042 IR Inten -- 1.0680 0.0466 4.1317 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 -0.02 0.00 -0.01 -0.00 -0.00 0.19 0.06 0.03 2 9 -0.16 0.01 0.23 0.06 -0.06 -0.07 0.05 0.06 -0.09 3 9 0.11 -0.02 -0.02 -0.07 0.01 0.01 -0.06 0.07 0.00 4 8 0.10 -0.02 0.00 -0.00 0.00 0.00 -0.07 0.07 0.01 5 1 0.10 -0.02 0.01 -0.00 -0.01 -0.01 -0.08 0.08 0.06 6 7 -0.05 0.02 -0.11 0.04 0.04 0.03 -0.07 -0.22 0.09 7 7 -0.03 0.01 -0.08 0.00 0.04 0.03 -0.10 -0.15 -0.09 8 7 0.03 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 -0.01 0.00 0.05 0.05 0.03 10 7 -0.19 0.04 -0.09 0.09 0.01 0.03 -0.23 -0.13 -0.00 11 6 -0.07 0.02 -0.10 0.03 0.04 0.03 -0.10 -0.24 -0.03 12 6 0.01 0.01 -0.10 0.02 0.04 0.02 -0.04 -0.11 0.11 13 6 0.08 -0.01 -0.06 -0.02 0.03 0.02 -0.05 0.04 -0.02 14 6 0.10 -0.02 0.00 -0.02 0.00 0.00 -0.05 0.07 -0.01 15 6 0.04 -0.01 0.06 -0.02 -0.01 -0.01 -0.04 0.07 -0.02 16 6 -0.03 -0.01 0.12 0.02 -0.03 -0.03 -0.01 0.06 -0.04 17 6 -0.09 0.00 0.17 0.02 -0.04 -0.05 0.02 0.06 -0.07 18 6 -0.08 0.00 0.17 -0.00 -0.04 -0.05 0.02 0.06 -0.08 19 6 -0.01 -0.00 0.11 -0.04 -0.03 -0.03 -0.01 0.06 -0.06 20 6 0.05 -0.01 0.05 -0.04 -0.01 -0.01 -0.04 0.07 -0.03 21 6 0.13 -0.02 0.01 -0.04 0.00 -0.00 -0.03 0.08 -0.00 22 6 0.11 -0.02 0.00 -0.03 -0.00 -0.00 0.06 0.07 0.02 23 6 0.03 -0.01 -0.01 -0.01 -0.01 0.00 0.23 0.04 0.04 24 6 0.04 -0.01 -0.01 -0.03 -0.01 0.00 0.13 0.03 0.03 25 6 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.09 0.01 0.03 26 6 -0.16 0.00 -0.06 -0.23 -0.02 -0.05 0.01 -0.02 -0.00 27 6 -0.21 0.01 -0.07 -0.20 -0.01 -0.04 -0.06 -0.05 -0.01 28 6 -0.09 0.02 -0.06 0.04 0.00 0.02 -0.05 -0.06 0.02 29 6 0.07 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 0.11 0.00 0.07 31 6 -0.14 0.03 -0.08 0.07 0.01 0.02 -0.14 -0.09 0.01 32 1 -0.12 0.03 -0.10 0.03 0.05 0.03 -0.13 -0.32 -0.07 33 1 0.04 0.00 -0.10 0.02 0.03 0.02 -0.02 -0.06 0.19 34 1 -0.05 -0.01 0.12 0.04 -0.03 -0.03 -0.00 0.06 -0.04 35 1 -0.13 0.01 0.23 0.00 -0.06 -0.07 0.05 0.06 -0.11 36 1 0.16 -0.02 0.01 -0.06 0.00 -0.00 -0.08 0.08 -0.01 37 1 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.32 0.03 0.05 38 1 -0.26 -0.01 -0.07 -0.42 -0.04 -0.09 -0.02 -0.02 -0.03 39 1 -0.34 0.01 -0.10 -0.37 -0.03 -0.08 -0.14 -0.07 -0.05 40 1 0.16 0.03 -0.01 0.43 0.03 0.11 0.06 -0.03 0.09 41 1 0.24 0.01 0.01 0.38 0.02 0.10 0.18 0.03 0.10 42 1 0.09 -0.01 -0.06 -0.04 0.03 0.03 -0.05 0.05 -0.10 43 1 0.12 -0.02 -0.09 -0.02 0.03 0.03 -0.05 0.09 0.02 4 5 6 A A A Frequencies -- 30.6732 44.0469 45.0179 Red. masses -- 8.1631 7.9075 8.0067 Frc consts -- 0.0045 0.0090 0.0096 IR Inten -- 0.7397 2.4963 2.9511 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.05 -0.08 0.13 -0.09 0.03 -0.03 -0.07 -0.01 2 9 -0.17 -0.00 0.13 -0.13 0.15 -0.02 0.18 0.06 -0.11 3 9 -0.01 0.06 -0.08 -0.04 -0.04 0.05 -0.14 0.04 0.22 4 8 0.06 0.06 -0.02 -0.12 -0.04 -0.08 0.06 -0.00 -0.04 5 1 0.06 0.04 -0.07 -0.13 -0.04 -0.00 0.06 -0.01 -0.05 6 7 0.29 -0.17 0.18 0.17 0.04 0.05 0.05 -0.06 0.02 7 7 0.01 -0.10 -0.06 0.13 0.01 0.10 -0.22 -0.03 -0.11 8 7 0.08 -0.01 0.04 -0.01 -0.02 0.05 0.01 0.01 -0.03 9 7 -0.04 0.04 -0.04 -0.06 -0.09 -0.03 0.04 -0.07 -0.00 10 7 0.12 -0.09 0.03 -0.04 0.18 -0.12 0.05 0.16 -0.08 11 6 0.14 -0.19 0.03 0.24 0.05 0.10 -0.19 -0.07 -0.07 12 6 0.25 -0.05 0.18 0.02 -0.00 0.02 0.17 -0.01 0.05 13 6 0.02 0.10 -0.01 -0.09 -0.06 0.04 0.03 0.04 -0.03 14 6 0.02 0.06 -0.03 -0.11 -0.05 -0.04 0.04 -0.01 0.00 15 6 -0.01 0.04 -0.02 -0.07 -0.00 -0.03 0.01 0.02 0.05 16 6 -0.06 0.02 0.03 -0.10 0.05 -0.05 0.10 0.03 -0.04 17 6 -0.12 0.01 0.08 -0.10 0.10 -0.01 0.08 0.05 -0.01 18 6 -0.14 0.01 0.07 -0.07 0.10 0.04 -0.05 0.05 0.13 19 6 -0.10 0.03 0.02 -0.05 0.05 0.06 -0.14 0.04 0.22 20 6 -0.04 0.04 -0.03 -0.05 0.00 0.02 -0.09 0.03 0.16 21 6 -0.00 0.06 -0.03 -0.13 -0.08 -0.03 0.06 -0.05 0.02 22 6 -0.03 0.05 -0.05 -0.04 -0.09 -0.02 0.03 -0.07 0.00 23 6 -0.08 0.03 -0.08 0.18 -0.08 0.05 -0.05 -0.07 -0.02 24 6 -0.06 0.03 -0.06 0.06 -0.08 0.01 -0.01 -0.07 -0.01 25 6 -0.04 0.01 -0.05 0.05 -0.05 -0.00 -0.01 -0.04 -0.02 26 6 -0.02 -0.01 -0.06 0.03 -0.01 0.02 -0.00 -0.00 0.01 27 6 0.01 -0.04 -0.04 0.01 0.04 0.00 0.01 0.04 -0.00 28 6 0.03 -0.04 -0.01 0.01 0.05 -0.05 0.01 0.05 -0.05 29 6 0.01 -0.02 0.00 0.04 0.01 -0.08 -0.01 0.01 -0.08 30 6 -0.03 0.00 -0.01 0.06 -0.04 -0.06 -0.02 -0.03 -0.07 31 6 0.08 -0.06 0.01 -0.02 0.11 -0.09 0.03 0.10 -0.07 32 1 0.12 -0.28 -0.02 0.36 0.08 0.15 -0.34 -0.11 -0.12 33 1 0.33 -0.00 0.28 -0.08 -0.02 -0.03 0.36 0.02 0.12 34 1 -0.05 0.02 0.04 -0.12 0.05 -0.08 0.20 0.03 -0.14 35 1 -0.19 -0.00 0.12 -0.07 0.14 0.07 -0.08 0.05 0.16 36 1 0.01 0.06 -0.03 -0.19 -0.08 -0.03 0.07 -0.06 0.06 37 1 -0.11 0.02 -0.10 0.31 -0.08 0.09 -0.10 -0.07 -0.02 38 1 -0.03 -0.01 -0.08 0.02 -0.01 0.06 0.00 -0.01 0.04 39 1 0.03 -0.05 -0.05 -0.01 0.07 0.02 0.02 0.07 0.02 40 1 0.02 -0.02 0.03 0.04 0.02 -0.13 -0.01 0.02 -0.12 41 1 -0.04 0.02 -0.00 0.07 -0.07 -0.08 -0.03 -0.06 -0.09 42 1 -0.03 0.12 -0.08 -0.09 -0.07 0.08 -0.01 0.06 -0.06 43 1 0.02 0.17 0.06 -0.14 -0.08 0.05 0.07 0.08 -0.03 7 8 9 A A A Frequencies -- 59.3583 63.7962 86.1167 Red. masses -- 8.0666 7.2125 8.0046 Frc consts -- 0.0167 0.0173 0.0350 IR Inten -- 0.2063 0.5955 0.5615 Atom AN X Y Z X Y Z X Y Z 1 16 0.19 -0.02 0.05 0.13 0.03 0.01 -0.04 -0.04 -0.09 2 9 -0.05 0.04 0.05 0.07 -0.03 -0.01 -0.03 -0.08 0.11 3 9 0.11 -0.03 -0.06 -0.07 0.05 0.06 -0.02 0.10 -0.03 4 8 0.02 -0.00 0.00 0.05 0.03 0.02 0.08 0.10 0.04 5 1 0.02 -0.03 0.07 0.05 0.03 0.02 0.10 0.06 -0.04 6 7 -0.00 0.03 0.03 -0.17 -0.09 -0.03 -0.21 -0.05 0.13 7 7 -0.22 0.02 -0.01 0.27 -0.05 -0.00 0.08 0.02 0.04 8 7 -0.00 0.03 0.03 0.01 -0.03 -0.03 0.02 0.09 0.09 9 7 -0.18 -0.04 -0.03 -0.06 0.02 -0.03 0.02 -0.09 0.04 10 7 0.27 0.06 0.05 0.23 -0.01 0.05 -0.03 0.24 -0.17 11 6 -0.21 0.02 -0.01 0.15 -0.09 -0.01 -0.06 -0.06 0.06 12 6 0.12 0.03 0.06 -0.25 -0.05 -0.04 -0.16 0.04 0.14 13 6 -0.00 0.01 0.03 0.04 0.03 -0.03 0.01 0.17 0.07 14 6 -0.01 -0.00 0.01 0.05 0.03 0.00 0.02 0.11 0.05 15 6 0.01 0.00 0.00 0.03 0.02 0.02 0.01 0.07 0.03 16 6 -0.04 0.02 0.04 0.07 0.00 -0.01 -0.01 0.03 0.08 17 6 0.01 0.03 0.00 0.02 -0.01 0.03 0.01 -0.03 0.03 18 6 0.12 0.03 -0.08 -0.10 -0.01 0.10 0.07 -0.03 -0.10 19 6 0.17 0.01 -0.11 -0.13 0.01 0.12 0.08 0.01 -0.14 20 6 0.09 -0.00 -0.05 -0.06 0.03 0.07 0.02 0.06 -0.05 21 6 -0.07 -0.01 -0.00 0.04 0.03 0.00 -0.01 0.05 0.05 22 6 -0.05 -0.02 -0.00 0.03 0.03 -0.01 -0.01 -0.03 0.01 23 6 0.12 -0.03 0.03 0.04 0.01 -0.02 -0.03 -0.12 -0.08 24 6 -0.09 -0.04 -0.01 -0.06 0.01 -0.04 0.01 -0.14 -0.00 25 6 -0.15 -0.04 -0.03 -0.13 0.00 -0.05 0.04 -0.14 0.00 26 6 -0.15 -0.03 -0.02 -0.13 -0.01 -0.05 0.04 -0.10 0.03 27 6 -0.10 -0.01 -0.01 -0.08 -0.01 -0.04 0.04 -0.05 0.02 28 6 -0.05 -0.00 -0.01 -0.05 -0.01 -0.03 0.04 -0.04 -0.05 29 6 -0.11 -0.02 -0.04 -0.10 -0.01 -0.03 0.06 -0.08 -0.08 30 6 -0.16 -0.03 -0.05 -0.14 -0.00 -0.05 0.05 -0.13 -0.05 31 6 0.11 0.03 0.02 0.08 -0.01 0.01 0.01 0.08 -0.10 32 1 -0.36 0.01 -0.04 0.30 -0.11 0.01 -0.04 -0.13 0.03 33 1 0.29 0.03 0.09 -0.49 -0.04 -0.06 -0.24 0.08 0.19 34 1 -0.13 0.02 0.10 0.15 0.00 -0.05 -0.05 0.03 0.15 35 1 0.17 0.04 -0.11 -0.15 -0.03 0.15 0.11 -0.05 -0.17 36 1 -0.15 -0.00 -0.02 0.01 0.03 -0.00 -0.03 0.05 0.11 37 1 0.25 -0.04 0.06 0.07 0.01 -0.02 -0.05 -0.14 -0.12 38 1 -0.18 -0.03 -0.02 -0.13 -0.01 -0.06 0.04 -0.11 0.07 39 1 -0.07 0.00 0.00 -0.06 -0.01 -0.04 0.04 -0.01 0.05 40 1 -0.09 -0.01 -0.04 -0.09 -0.01 -0.03 0.06 -0.07 -0.12 41 1 -0.18 -0.04 -0.06 -0.16 0.00 -0.05 0.06 -0.17 -0.08 42 1 -0.00 0.01 0.06 0.04 0.04 -0.09 -0.04 0.19 -0.00 43 1 -0.01 -0.00 0.02 0.06 0.07 -0.01 0.04 0.24 0.11 10 11 12 A A A Frequencies -- 104.2028 127.6306 138.8478 Red. masses -- 6.7453 7.8093 9.5987 Frc consts -- 0.0432 0.0750 0.1090 IR Inten -- 3.9937 1.2807 3.6134 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.05 -0.01 0.07 -0.06 -0.03 -0.03 -0.02 2 9 -0.04 -0.01 0.02 0.06 -0.04 -0.06 -0.14 0.02 0.07 3 9 -0.12 0.04 0.09 0.10 0.04 -0.19 -0.17 -0.02 0.17 4 8 -0.02 0.02 -0.00 -0.20 0.04 0.06 -0.03 -0.03 -0.02 5 1 -0.02 0.00 0.08 -0.22 0.14 0.06 -0.03 -0.01 -0.06 6 7 0.18 -0.02 -0.06 0.05 0.05 -0.02 -0.12 0.03 0.09 7 7 0.01 -0.00 -0.16 -0.07 -0.02 0.10 0.01 0.01 0.16 8 7 -0.11 0.02 -0.15 -0.01 -0.08 0.05 0.09 -0.01 0.15 9 7 0.17 -0.03 0.09 0.23 0.03 0.11 0.28 0.00 0.01 10 7 0.09 0.08 0.05 0.16 0.21 -0.04 0.17 -0.27 0.06 11 6 0.18 -0.03 -0.10 -0.03 0.06 0.06 -0.11 0.03 0.12 12 6 0.00 0.01 -0.10 0.06 -0.04 -0.02 0.01 0.00 0.11 13 6 -0.06 0.06 -0.14 -0.02 -0.15 0.06 0.00 -0.03 0.11 14 6 -0.03 0.02 0.01 -0.05 0.02 0.02 -0.03 -0.03 -0.02 15 6 -0.09 0.03 0.06 0.01 0.03 -0.03 0.01 -0.02 -0.05 16 6 -0.10 0.02 0.08 0.04 0.02 -0.04 0.01 -0.01 -0.05 17 6 -0.01 0.01 -0.01 -0.02 -0.01 -0.02 -0.02 0.00 -0.03 18 6 0.14 0.00 -0.16 -0.14 -0.01 0.06 0.08 -0.00 -0.09 19 6 0.11 0.01 -0.14 -0.13 -0.00 0.03 0.06 -0.00 -0.07 20 6 -0.04 0.02 0.01 -0.00 0.03 -0.05 -0.03 -0.02 -0.00 21 6 0.11 -0.02 0.07 0.07 0.08 0.03 0.05 -0.04 -0.01 22 6 0.13 -0.02 0.08 0.14 0.08 0.06 0.16 -0.04 -0.00 23 6 -0.07 -0.03 0.03 0.02 -0.00 -0.04 0.01 0.01 -0.02 24 6 0.03 -0.03 0.06 0.13 -0.02 0.04 0.16 0.03 -0.01 25 6 -0.03 -0.03 0.05 0.03 -0.07 0.03 0.08 0.07 -0.07 26 6 -0.06 -0.02 0.05 -0.04 -0.08 0.01 -0.00 0.08 -0.08 27 6 -0.08 -0.01 0.04 -0.12 -0.09 -0.00 -0.10 0.10 -0.13 28 6 -0.08 -0.01 0.03 -0.13 -0.09 -0.00 -0.11 0.10 -0.15 29 6 -0.08 -0.02 0.02 -0.12 -0.09 -0.00 -0.09 0.09 -0.15 30 6 -0.06 -0.03 0.03 -0.04 -0.08 0.02 0.01 0.08 -0.12 31 6 -0.01 0.02 0.04 -0.02 0.00 -0.01 -0.01 -0.01 -0.09 32 1 0.30 -0.05 -0.09 -0.06 0.13 0.09 -0.19 0.05 0.11 33 1 -0.05 0.03 -0.08 0.12 -0.08 -0.07 0.04 -0.01 0.10 34 1 -0.17 0.02 0.15 0.11 0.02 -0.07 -0.02 -0.01 -0.05 35 1 0.27 0.01 -0.30 -0.22 -0.03 0.13 0.14 0.01 -0.16 36 1 0.15 -0.02 0.09 0.15 0.08 0.02 0.07 -0.04 -0.00 37 1 -0.18 -0.03 0.00 -0.07 -0.02 -0.10 -0.12 0.02 -0.03 38 1 -0.04 -0.02 0.06 -0.00 -0.08 0.02 0.03 0.08 -0.06 39 1 -0.08 -0.01 0.05 -0.14 -0.10 -0.01 -0.13 0.11 -0.12 40 1 -0.09 -0.02 0.01 -0.15 -0.09 -0.00 -0.12 0.09 -0.17 41 1 -0.05 -0.04 0.03 -0.02 -0.07 0.03 0.04 0.06 -0.13 42 1 -0.10 0.08 -0.21 0.11 -0.19 0.14 -0.00 -0.04 0.16 43 1 0.02 0.12 -0.16 -0.11 -0.27 0.03 -0.07 -0.05 0.15 13 14 15 A A A Frequencies -- 154.9695 165.2405 175.0117 Red. masses -- 8.4309 8.7590 9.3720 Frc consts -- 0.1193 0.1409 0.1691 IR Inten -- 12.1546 21.9457 1.7293 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.12 -0.08 -0.02 0.09 -0.01 0.02 -0.10 0.10 2 9 -0.03 -0.09 0.17 -0.16 0.14 -0.05 -0.14 -0.04 0.12 3 9 -0.17 0.05 0.24 -0.08 -0.20 0.14 -0.14 0.24 -0.03 4 8 -0.17 0.01 0.11 0.17 -0.07 -0.02 -0.03 0.02 -0.22 5 1 -0.19 0.12 0.11 0.20 -0.17 -0.17 -0.05 0.08 -0.01 6 7 0.08 0.04 -0.09 -0.08 -0.01 0.02 -0.06 -0.00 -0.08 7 7 -0.06 -0.05 0.08 0.06 0.02 -0.01 0.07 -0.04 0.03 8 7 -0.03 -0.14 -0.00 0.10 0.05 0.02 0.17 -0.07 0.02 9 7 -0.13 0.08 -0.04 0.04 0.10 -0.01 -0.01 -0.05 -0.01 10 7 -0.06 0.08 -0.13 0.05 0.31 -0.05 -0.08 0.09 0.07 11 6 0.00 0.05 0.02 -0.04 -0.02 -0.01 -0.07 0.01 -0.03 12 6 0.05 -0.09 -0.10 0.01 0.03 0.04 0.09 -0.05 -0.06 13 6 0.01 -0.19 0.02 0.04 0.07 0.00 0.11 -0.10 0.01 14 6 -0.01 -0.00 0.04 0.03 -0.05 -0.06 0.05 -0.00 -0.08 15 6 0.04 0.02 0.05 0.01 -0.14 -0.11 0.16 0.11 -0.15 16 6 0.06 -0.01 0.06 -0.00 -0.08 -0.14 0.20 0.09 -0.18 17 6 0.06 -0.04 0.05 -0.02 0.01 -0.07 0.02 0.03 -0.07 18 6 0.13 -0.04 -0.05 0.05 0.01 -0.01 -0.06 0.02 -0.09 19 6 0.08 0.00 -0.02 0.05 -0.03 0.03 -0.05 0.03 -0.12 20 6 -0.01 0.02 0.08 -0.01 -0.13 -0.01 0.03 0.12 -0.11 21 6 0.02 0.10 0.00 -0.03 -0.00 -0.08 0.04 -0.10 -0.03 22 6 -0.06 0.11 -0.03 0.01 0.08 -0.02 0.04 -0.09 0.00 23 6 0.02 0.06 -0.10 0.02 0.10 -0.01 -0.08 -0.03 0.07 24 6 -0.08 0.04 -0.07 0.05 0.11 -0.00 -0.07 -0.01 0.02 25 6 -0.04 -0.01 -0.06 0.03 0.03 0.03 -0.07 0.01 0.04 26 6 0.01 -0.04 -0.08 0.02 -0.05 -0.03 -0.04 0.01 0.06 27 6 0.08 -0.07 -0.05 -0.03 -0.16 0.00 0.02 -0.01 0.09 28 6 0.10 -0.07 -0.02 -0.07 -0.18 0.09 0.03 -0.01 0.13 29 6 0.07 -0.04 -0.00 -0.07 -0.11 0.15 0.01 -0.01 0.12 30 6 -0.00 -0.01 -0.03 -0.02 0.00 0.12 -0.05 0.00 0.09 31 6 0.04 -0.04 -0.05 -0.03 -0.07 0.06 -0.00 0.02 0.12 32 1 -0.00 0.15 0.07 -0.10 -0.05 -0.04 -0.18 0.05 -0.03 33 1 0.10 -0.14 -0.18 0.02 0.05 0.07 0.15 -0.08 -0.09 34 1 0.07 -0.01 0.09 -0.05 -0.08 -0.18 0.28 0.09 -0.19 35 1 0.18 -0.06 -0.12 0.07 0.05 -0.00 -0.14 -0.00 -0.02 36 1 0.05 0.10 -0.04 -0.06 0.01 -0.15 0.01 -0.10 -0.01 37 1 0.08 0.04 -0.11 0.01 0.10 -0.02 -0.12 -0.01 0.09 38 1 -0.00 -0.03 -0.12 0.05 -0.03 -0.09 -0.05 0.01 0.06 39 1 0.11 -0.08 -0.06 -0.03 -0.23 -0.06 0.05 -0.03 0.08 40 1 0.08 -0.05 0.04 -0.10 -0.12 0.23 0.03 -0.01 0.13 41 1 -0.02 0.00 -0.02 -0.02 0.08 0.18 -0.07 0.03 0.11 42 1 0.15 -0.23 0.09 -0.05 0.09 -0.02 0.16 -0.11 0.06 43 1 -0.06 -0.31 -0.02 0.05 0.13 0.04 0.02 -0.16 0.03 16 17 18 A A A Frequencies -- 189.9512 221.5227 239.6540 Red. masses -- 7.5349 7.2645 6.9187 Frc consts -- 0.1602 0.2100 0.2341 IR Inten -- 3.9778 7.7598 6.4041 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.02 -0.03 -0.01 -0.07 0.12 0.00 0.06 -0.11 2 9 0.03 -0.07 0.11 0.14 -0.06 -0.03 0.05 0.04 -0.12 3 9 -0.00 0.08 0.04 0.01 0.10 -0.05 -0.07 -0.00 -0.02 4 8 0.01 0.01 -0.04 -0.01 -0.04 -0.15 0.09 0.00 -0.06 5 1 0.01 0.02 -0.09 -0.02 -0.05 0.08 0.10 -0.04 -0.05 6 7 0.03 -0.01 -0.05 -0.04 0.01 0.02 -0.07 0.01 -0.11 7 7 -0.00 -0.01 -0.06 0.03 -0.00 0.06 0.13 -0.05 0.07 8 7 -0.02 -0.01 -0.05 0.06 -0.01 0.05 0.24 -0.10 0.04 9 7 -0.15 -0.01 -0.05 0.02 0.04 -0.10 -0.06 -0.01 0.02 10 7 0.18 0.02 0.06 0.04 0.11 -0.13 -0.02 -0.03 0.11 11 6 0.02 -0.01 -0.05 -0.03 0.01 0.04 -0.07 0.02 -0.02 12 6 0.00 -0.01 -0.05 0.02 -0.01 0.03 0.14 -0.07 -0.07 13 6 0.02 -0.00 -0.03 -0.01 -0.02 0.02 0.10 -0.07 0.01 14 6 0.03 0.00 -0.00 -0.01 -0.05 -0.03 0.05 0.00 -0.03 15 6 0.06 0.04 0.01 -0.11 0.06 0.13 -0.13 0.00 0.09 16 6 0.09 0.02 0.02 -0.19 0.05 0.22 -0.25 0.01 0.17 17 6 0.06 -0.01 0.03 -0.04 0.01 0.08 -0.09 0.01 0.03 18 6 0.03 -0.01 0.02 0.01 0.01 -0.02 0.01 0.01 -0.07 19 6 0.03 0.01 0.00 -0.01 0.03 -0.02 -0.04 0.01 -0.03 20 6 0.04 0.05 0.02 -0.05 0.06 0.06 -0.11 -0.00 0.03 21 6 -0.12 -0.02 -0.04 0.03 -0.11 -0.03 0.06 0.03 -0.01 22 6 -0.25 -0.02 -0.07 0.01 -0.08 -0.03 -0.04 0.05 -0.02 23 6 0.27 0.01 0.09 -0.04 0.09 0.08 0.06 -0.03 -0.07 24 6 0.17 0.01 0.05 0.01 0.12 -0.04 0.01 -0.06 0.01 25 6 0.20 0.01 0.06 0.02 0.14 -0.08 0.01 -0.08 0.05 26 6 0.09 0.01 0.04 0.05 0.03 -0.17 -0.02 -0.01 0.11 27 6 -0.13 -0.01 -0.02 0.03 -0.13 -0.13 -0.03 0.07 0.09 28 6 -0.22 -0.01 -0.04 -0.00 -0.15 -0.03 -0.03 0.08 0.05 29 6 -0.12 -0.01 -0.02 -0.02 -0.03 0.06 -0.01 0.01 -0.00 30 6 0.10 0.00 0.04 0.00 0.12 0.01 0.01 -0.07 0.03 31 6 -0.11 -0.00 -0.01 0.01 -0.14 -0.04 -0.03 0.09 0.06 32 1 0.04 -0.01 -0.05 -0.06 0.02 0.04 -0.21 0.08 -0.02 33 1 -0.00 -0.01 -0.05 0.02 -0.01 0.02 0.21 -0.11 -0.12 34 1 0.12 0.02 0.02 -0.23 0.06 0.27 -0.34 0.01 0.21 35 1 -0.01 -0.03 0.05 0.10 0.00 -0.12 0.12 0.01 -0.19 36 1 -0.10 -0.02 -0.02 0.07 -0.11 -0.01 0.12 0.03 -0.04 37 1 0.52 0.01 0.16 -0.07 0.14 0.15 0.14 -0.07 -0.10 38 1 0.14 0.01 0.06 0.10 0.05 -0.28 -0.04 -0.02 0.18 39 1 -0.21 -0.01 -0.04 0.05 -0.21 -0.20 -0.04 0.10 0.12 40 1 -0.18 -0.01 -0.04 -0.05 -0.06 0.19 0.00 0.03 -0.08 41 1 0.17 0.01 0.06 -0.01 0.20 0.08 0.02 -0.10 0.00 42 1 0.03 -0.00 -0.04 -0.04 -0.02 0.04 0.17 -0.09 0.02 43 1 0.05 -0.00 -0.05 -0.04 -0.01 0.05 -0.01 -0.10 0.08 19 20 21 A A A Frequencies -- 276.0493 286.2895 294.9709 Red. masses -- 10.5271 6.0865 6.7748 Frc consts -- 0.4726 0.2939 0.3473 IR Inten -- 5.6500 3.6168 4.1171 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.03 0.17 -0.14 -0.02 0.03 -0.04 0.03 -0.06 2 9 -0.12 0.18 -0.12 -0.02 0.02 -0.02 0.00 0.04 -0.00 3 9 -0.10 0.12 -0.11 -0.01 -0.02 -0.01 -0.04 0.13 -0.05 4 8 0.20 0.02 0.41 -0.10 0.03 0.11 0.33 -0.09 -0.08 5 1 0.23 -0.07 0.17 -0.10 0.13 -0.04 0.39 -0.34 -0.20 6 7 0.03 0.02 -0.11 -0.04 -0.01 -0.02 0.08 0.04 0.01 7 7 0.01 -0.06 0.04 0.08 0.02 -0.05 -0.17 -0.07 0.14 8 7 0.04 -0.12 -0.01 0.11 0.05 -0.01 -0.23 -0.14 0.03 9 7 -0.12 -0.01 0.04 0.06 0.00 0.03 0.09 0.02 0.01 10 7 0.10 -0.05 -0.13 -0.12 -0.02 -0.08 -0.07 0.00 0.00 11 6 -0.01 0.03 -0.01 -0.02 -0.02 -0.05 0.04 0.05 0.12 12 6 0.06 -0.08 -0.10 0.06 0.03 0.01 -0.12 -0.10 -0.04 13 6 0.10 -0.03 0.01 0.03 0.02 -0.01 -0.03 -0.02 0.03 14 6 0.08 0.06 0.12 0.01 0.02 0.02 0.03 -0.05 0.01 15 6 0.01 -0.02 -0.02 -0.01 -0.01 -0.00 0.03 -0.00 0.01 16 6 -0.01 -0.00 -0.06 -0.01 -0.01 -0.01 -0.00 0.02 0.01 17 6 -0.03 0.03 -0.07 -0.01 -0.00 -0.01 0.01 0.02 0.00 18 6 -0.04 0.02 -0.07 -0.00 -0.00 -0.01 0.00 0.02 -0.01 19 6 -0.06 -0.01 -0.05 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 20 6 -0.04 -0.00 -0.06 -0.01 -0.01 -0.01 0.01 0.02 -0.00 21 6 0.03 0.07 0.11 0.06 0.01 0.04 -0.05 -0.04 -0.04 22 6 -0.05 -0.00 0.07 -0.03 -0.01 0.01 0.01 0.01 -0.00 23 6 -0.09 -0.00 0.13 0.30 0.01 0.13 0.12 0.01 -0.01 24 6 -0.07 0.01 0.05 0.13 0.02 0.05 0.09 0.01 0.01 25 6 0.05 0.00 0.02 -0.10 0.01 -0.03 -0.04 -0.00 -0.01 26 6 0.10 -0.04 -0.03 -0.18 -0.02 -0.07 -0.10 0.00 -0.02 27 6 0.01 -0.05 -0.07 0.01 -0.02 -0.02 -0.00 0.01 0.01 28 6 -0.05 -0.06 -0.14 0.21 -0.01 0.02 0.10 0.01 0.04 29 6 0.02 -0.01 -0.08 -0.00 -0.00 -0.01 -0.01 0.00 0.01 30 6 0.10 0.01 -0.05 -0.18 -0.00 -0.06 -0.10 -0.01 -0.02 31 6 -0.03 -0.06 -0.16 0.19 -0.01 0.01 0.09 0.01 0.05 32 1 -0.04 0.10 0.02 -0.07 -0.05 -0.08 0.15 0.15 0.19 33 1 0.09 -0.13 -0.17 0.08 0.05 0.04 -0.16 -0.15 -0.13 34 1 -0.04 -0.01 -0.02 -0.00 -0.01 -0.02 -0.03 0.02 0.03 35 1 -0.05 0.01 -0.07 0.00 -0.01 -0.02 0.00 0.01 -0.01 36 1 -0.05 0.07 0.16 0.17 0.00 0.11 -0.06 -0.03 -0.11 37 1 -0.10 0.02 0.16 0.50 0.02 0.20 0.16 0.00 -0.01 38 1 0.16 -0.03 -0.05 -0.31 -0.03 -0.12 -0.17 -0.01 -0.03 39 1 -0.01 -0.02 -0.05 0.01 -0.02 -0.02 -0.01 0.00 -0.00 40 1 0.01 -0.02 -0.04 -0.01 -0.01 0.01 -0.02 0.00 0.00 41 1 0.15 -0.03 -0.06 -0.28 -0.01 -0.09 -0.16 -0.00 -0.02 42 1 0.17 -0.03 -0.09 0.01 0.02 0.02 0.01 -0.01 -0.11 43 1 0.09 -0.02 0.02 0.03 0.02 -0.01 0.00 0.02 0.04 22 23 24 A A A Frequencies -- 312.6359 345.4453 362.9945 Red. masses -- 10.5239 8.0365 4.5520 Frc consts -- 0.6060 0.5650 0.3534 IR Inten -- 9.8308 32.9085 17.3969 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.21 -0.18 0.01 0.06 -0.06 -0.03 -0.00 0.00 2 9 -0.01 0.05 -0.03 -0.06 0.15 -0.06 -0.06 0.03 -0.04 3 9 -0.03 0.02 -0.03 -0.06 0.31 -0.10 0.00 -0.11 -0.01 4 8 -0.03 0.05 0.35 -0.10 -0.26 0.05 -0.00 0.11 -0.16 5 1 -0.01 0.12 -0.12 -0.13 -0.18 0.08 -0.03 0.19 -0.05 6 7 0.02 0.01 0.02 -0.03 -0.02 0.10 0.03 0.01 0.06 7 7 -0.04 -0.00 0.03 0.02 0.08 -0.08 -0.08 0.00 0.05 8 7 -0.04 -0.01 0.01 -0.00 0.14 -0.02 -0.10 -0.00 0.01 9 7 0.03 -0.13 -0.19 -0.06 0.04 -0.02 -0.13 -0.00 -0.02 10 7 -0.04 0.13 0.17 0.01 -0.00 0.02 0.03 0.00 -0.00 11 6 0.01 0.01 0.03 0.01 -0.04 -0.02 0.02 0.01 0.06 12 6 -0.02 -0.01 0.01 -0.03 0.11 0.10 -0.08 -0.00 0.04 13 6 0.02 0.00 0.01 -0.04 -0.08 0.01 0.07 -0.02 0.02 14 6 0.03 0.07 0.03 0.02 -0.26 0.03 0.09 0.07 0.02 15 6 0.00 -0.00 -0.00 0.05 -0.08 0.07 -0.01 0.01 0.01 16 6 -0.02 -0.01 0.02 0.01 -0.05 0.03 0.02 -0.02 -0.03 17 6 -0.01 0.00 0.01 0.03 -0.04 0.01 0.00 -0.03 -0.03 18 6 0.00 -0.00 -0.01 0.05 -0.06 0.02 0.01 -0.03 -0.05 19 6 -0.02 0.03 -0.01 0.02 -0.14 0.04 -0.05 -0.01 -0.01 20 6 -0.02 0.00 -0.02 0.06 -0.05 0.06 -0.06 -0.01 0.00 21 6 0.08 0.04 -0.00 0.18 -0.12 -0.01 0.33 -0.00 0.12 22 6 0.05 -0.16 -0.16 -0.01 0.03 0.00 -0.00 0.00 0.01 23 6 0.06 -0.07 -0.13 0.04 0.02 -0.04 0.09 -0.00 0.03 24 6 0.02 -0.03 -0.13 -0.03 0.01 -0.03 -0.07 -0.00 -0.01 25 6 0.02 0.15 -0.11 -0.00 -0.03 0.00 -0.02 0.01 -0.00 26 6 0.03 0.17 -0.09 0.01 -0.01 0.02 0.03 0.01 0.00 27 6 0.01 0.04 -0.03 0.01 0.01 0.02 0.03 -0.00 0.00 28 6 -0.06 -0.00 0.16 -0.02 0.01 0.00 -0.04 -0.01 -0.01 29 6 -0.05 0.03 0.17 0.01 -0.01 -0.01 0.01 0.00 0.00 30 6 -0.02 0.15 0.09 0.02 -0.03 0.01 0.04 0.01 0.01 31 6 -0.07 -0.03 0.22 -0.03 0.02 0.00 -0.05 -0.01 -0.02 32 1 0.03 0.03 0.04 0.03 -0.13 -0.06 0.08 0.02 0.08 33 1 -0.03 -0.01 -0.00 -0.06 0.17 0.20 -0.11 0.00 0.04 34 1 -0.03 -0.02 0.01 0.02 -0.05 0.04 0.06 -0.02 -0.06 35 1 0.02 -0.02 -0.04 0.06 -0.05 0.02 0.04 -0.05 -0.10 36 1 0.07 0.02 0.16 0.43 -0.11 -0.13 0.66 -0.02 0.22 37 1 0.09 -0.05 -0.10 0.11 0.01 -0.04 0.25 -0.00 0.07 38 1 0.04 0.17 -0.13 0.02 -0.02 0.05 0.04 0.01 -0.00 39 1 0.05 -0.10 -0.13 0.01 0.02 0.03 0.05 -0.00 0.01 40 1 -0.06 0.02 0.21 0.02 -0.00 -0.03 0.03 0.00 0.02 41 1 -0.04 0.29 0.20 0.04 -0.04 0.00 0.07 0.02 0.02 42 1 0.06 -0.00 -0.01 -0.23 -0.05 0.16 0.19 -0.06 0.06 43 1 0.02 -0.01 -0.00 0.10 -0.05 -0.09 0.03 -0.13 -0.05 25 26 27 A A A Frequencies -- 381.4702 395.5067 401.8568 Red. masses -- 7.6522 3.3264 2.7252 Frc consts -- 0.6561 0.3066 0.2593 IR Inten -- 2.7547 41.2556 2.3158 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.01 2 9 0.05 -0.01 -0.19 -0.07 0.11 -0.05 0.04 -0.10 0.05 3 9 -0.07 0.04 0.19 0.04 0.07 -0.00 0.01 -0.02 0.01 4 8 -0.01 0.04 -0.02 -0.07 0.07 -0.09 -0.02 -0.09 0.07 5 1 -0.02 0.07 0.05 -0.11 0.12 0.25 -0.01 -0.09 -0.15 6 7 0.01 0.00 0.01 -0.00 0.02 -0.06 -0.01 0.02 -0.03 7 7 -0.03 0.00 0.00 0.01 -0.05 0.07 0.01 -0.03 0.06 8 7 -0.03 0.00 -0.00 0.03 -0.09 0.03 0.03 -0.06 0.03 9 7 -0.02 0.00 -0.01 0.01 -0.01 0.00 -0.04 0.01 -0.01 10 7 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.02 -0.00 0.00 11 6 0.01 0.00 0.01 -0.02 0.03 0.02 -0.02 0.03 0.03 12 6 -0.02 0.00 0.01 0.03 -0.07 -0.05 0.03 -0.04 -0.02 13 6 0.03 -0.01 0.01 -0.06 0.15 -0.05 -0.09 0.12 -0.05 14 6 0.03 0.03 0.00 -0.02 0.04 0.00 -0.03 -0.08 -0.00 15 6 0.10 0.03 -0.10 -0.03 -0.01 0.05 -0.01 -0.01 -0.01 16 6 -0.10 0.00 0.06 0.06 -0.11 0.02 0.00 0.08 -0.07 17 6 -0.23 -0.05 0.12 0.05 -0.12 0.02 -0.03 0.09 -0.03 18 6 -0.25 -0.05 0.23 0.06 -0.13 0.07 -0.06 0.09 -0.01 19 6 0.26 -0.07 -0.24 0.04 -0.09 0.02 0.03 0.03 -0.02 20 6 0.27 0.00 -0.19 0.02 -0.01 0.07 0.02 -0.00 -0.03 21 6 0.05 0.01 0.01 -0.03 0.02 0.01 0.12 -0.05 0.02 22 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 23 6 0.01 0.00 0.01 -0.01 -0.01 0.00 0.04 0.01 -0.00 24 6 -0.01 0.00 -0.00 0.01 -0.01 0.00 -0.04 0.01 -0.01 25 6 -0.00 -0.01 0.00 0.01 0.02 -0.01 -0.03 -0.01 -0.00 26 6 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 27 6 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.04 0.00 0.02 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 30 6 0.01 -0.01 0.00 -0.01 0.02 -0.00 0.04 -0.01 0.01 31 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.03 0.00 -0.01 32 1 0.02 -0.00 0.01 -0.05 0.10 0.05 -0.05 0.07 0.04 33 1 -0.03 0.01 0.01 0.06 -0.11 -0.12 0.05 -0.07 -0.06 34 1 -0.07 -0.00 0.11 0.16 -0.11 0.07 -0.03 0.08 -0.13 35 1 -0.43 0.01 0.47 0.02 -0.16 0.09 -0.05 0.15 0.02 36 1 0.06 0.00 0.03 -0.05 0.02 0.03 0.29 -0.05 0.02 37 1 0.03 0.01 0.02 -0.02 -0.02 -0.01 0.10 0.01 0.02 38 1 0.00 -0.01 0.01 -0.00 0.02 -0.02 -0.03 -0.01 0.01 39 1 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.09 0.01 0.03 40 1 0.01 -0.00 -0.00 -0.01 0.00 0.02 -0.01 -0.00 -0.02 41 1 0.01 -0.01 -0.00 -0.02 0.03 0.00 0.09 -0.01 0.02 42 1 0.07 -0.02 0.03 -0.30 0.26 -0.39 -0.41 0.24 -0.36 43 1 0.02 -0.05 -0.02 0.09 0.51 0.15 0.10 0.51 0.13 28 29 30 A A A Frequencies -- 406.1039 443.7283 452.0488 Red. masses -- 2.9247 9.0217 6.2517 Frc consts -- 0.2842 1.0466 0.7527 IR Inten -- 0.0070 525.2022 51.4608 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.01 0.03 -0.06 -0.00 0.06 -0.08 2 9 0.00 -0.01 0.00 -0.19 -0.21 -0.15 0.06 0.07 0.06 3 9 0.00 -0.00 0.00 0.23 0.11 0.16 -0.08 -0.03 -0.07 4 8 -0.00 -0.01 0.01 0.09 0.00 0.00 0.02 -0.04 -0.07 5 1 -0.00 -0.01 -0.03 0.10 -0.14 0.26 0.05 -0.08 -0.39 6 7 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.03 7 7 -0.00 -0.00 0.01 0.03 0.01 -0.02 0.04 -0.00 -0.03 8 7 0.00 -0.01 0.00 0.02 0.02 -0.01 0.03 0.01 -0.01 9 7 -0.00 0.00 -0.00 -0.02 -0.06 0.08 0.00 -0.11 0.20 10 7 0.00 -0.00 0.00 0.01 0.02 -0.02 0.07 0.02 -0.06 11 6 -0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.01 -0.04 12 6 0.00 -0.00 -0.00 0.02 0.01 -0.00 0.03 0.01 -0.02 13 6 -0.01 0.02 -0.01 -0.02 -0.05 0.02 -0.03 -0.02 0.02 14 6 -0.00 -0.01 0.00 -0.04 0.01 0.06 -0.05 -0.03 0.05 15 6 -0.00 -0.00 -0.00 -0.08 0.08 0.05 -0.03 -0.04 0.06 16 6 -0.00 0.01 -0.01 -0.05 0.17 -0.12 0.07 -0.04 -0.01 17 6 -0.01 0.01 -0.00 -0.13 -0.02 -0.26 0.04 0.03 0.08 18 6 -0.01 0.01 -0.00 -0.03 0.01 -0.09 -0.04 0.01 0.05 19 6 0.00 0.00 -0.00 0.01 -0.24 0.10 0.06 0.05 -0.09 20 6 0.00 -0.00 -0.00 0.09 0.08 0.24 -0.04 -0.04 -0.06 21 6 0.03 -0.01 0.00 -0.02 0.02 0.07 -0.07 -0.02 0.11 22 6 -0.00 0.00 -0.00 -0.01 0.01 0.07 0.01 0.01 0.15 23 6 0.01 0.00 0.00 0.02 -0.09 0.01 0.08 -0.16 -0.00 24 6 0.00 0.00 -0.00 -0.01 -0.10 0.05 -0.06 -0.15 0.11 25 6 -0.01 -0.00 -0.00 -0.01 0.08 -0.02 -0.14 0.13 -0.02 26 6 0.20 0.01 0.05 0.01 0.07 -0.05 0.01 0.11 -0.06 27 6 -0.20 -0.01 -0.05 0.02 0.00 -0.04 0.08 0.00 -0.03 28 6 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.04 -0.03 -0.04 29 6 0.20 0.01 0.05 -0.00 0.04 0.03 0.05 0.09 0.07 30 6 -0.20 -0.02 -0.05 -0.01 0.10 -0.00 -0.02 0.18 0.01 31 6 -0.00 0.00 -0.00 -0.01 -0.07 0.01 -0.11 -0.14 -0.05 32 1 -0.00 0.01 0.01 -0.02 -0.03 -0.03 -0.02 -0.02 -0.05 33 1 0.00 -0.01 -0.01 0.04 0.02 0.01 0.06 0.01 -0.02 34 1 -0.01 0.01 -0.02 0.02 0.16 -0.01 0.08 -0.03 -0.13 35 1 -0.01 0.02 0.00 0.04 0.28 0.03 -0.10 -0.05 0.07 36 1 0.06 -0.01 0.01 -0.03 0.02 0.07 -0.10 -0.01 0.05 37 1 -0.01 0.01 0.00 0.04 -0.15 -0.07 0.16 -0.27 -0.13 38 1 0.46 0.03 0.12 0.03 0.08 -0.12 0.11 0.14 -0.16 39 1 -0.41 -0.03 -0.10 0.03 -0.03 -0.06 0.19 -0.02 -0.04 40 1 0.45 0.03 0.11 -0.01 0.03 0.10 0.13 0.08 0.22 41 1 -0.42 -0.04 -0.11 -0.01 0.13 0.02 0.04 0.22 0.06 42 1 -0.05 0.03 -0.05 0.12 -0.10 0.15 -0.01 -0.03 0.06 43 1 0.02 0.06 0.01 -0.12 -0.21 -0.04 -0.03 -0.05 -0.00 31 32 33 A A A Frequencies -- 462.2409 485.9508 497.6997 Red. masses -- 5.4289 5.3715 1.1885 Frc consts -- 0.6834 0.7474 0.1735 IR Inten -- 0.6122 11.3455 44.2107 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.03 -0.02 0.00 0.02 -0.01 -0.02 0.01 -0.01 2 9 0.02 0.01 0.02 0.02 -0.02 -0.00 0.02 0.01 0.02 3 9 -0.03 -0.04 -0.03 -0.03 0.02 0.03 -0.02 -0.03 -0.00 4 8 -0.01 -0.03 -0.02 -0.07 0.02 -0.03 0.02 -0.02 -0.01 5 1 -0.02 -0.02 0.10 -0.10 0.15 0.03 -0.04 -0.09 0.97 6 7 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.01 7 7 0.01 0.00 -0.00 -0.03 -0.01 0.01 0.00 0.00 -0.00 8 7 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 9 7 -0.11 -0.04 0.04 -0.03 -0.05 0.07 -0.00 -0.01 -0.00 10 7 -0.10 -0.00 -0.05 0.00 0.00 -0.04 0.00 0.01 0.02 11 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.06 0.06 0.00 -0.01 -0.01 -0.00 14 6 0.02 -0.03 0.05 0.06 -0.01 -0.00 0.00 -0.01 0.01 15 6 -0.03 -0.01 0.05 0.25 -0.06 -0.21 -0.00 0.00 -0.01 16 6 0.04 0.02 -0.04 -0.17 0.01 0.12 0.01 0.01 -0.00 17 6 0.01 0.04 0.00 -0.01 0.03 -0.01 0.03 0.02 -0.01 18 6 -0.05 0.04 0.00 0.09 0.02 -0.10 -0.03 0.02 -0.01 19 6 0.04 0.01 -0.07 -0.21 -0.04 0.23 -0.01 0.00 -0.02 20 6 -0.03 -0.02 -0.02 0.18 -0.07 -0.15 -0.00 0.00 -0.03 21 6 0.08 -0.02 0.07 -0.01 0.01 0.01 0.01 0.01 -0.01 22 6 -0.12 0.00 0.02 -0.01 0.02 0.03 0.01 0.01 -0.00 23 6 -0.14 -0.06 -0.05 -0.01 -0.07 0.01 0.02 -0.02 0.01 24 6 0.06 -0.05 0.06 -0.01 -0.07 0.05 0.01 -0.02 -0.01 25 6 0.29 0.07 0.08 0.01 0.05 0.02 -0.01 -0.00 -0.02 26 6 0.02 0.04 -0.02 0.01 0.03 -0.00 -0.00 0.01 -0.02 27 6 -0.17 -0.01 -0.06 -0.01 -0.00 -0.01 0.01 0.01 -0.01 28 6 0.10 -0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.01 29 6 -0.18 0.02 -0.02 -0.02 0.04 0.02 0.01 -0.01 -0.00 30 6 0.01 0.07 0.01 -0.00 0.06 0.01 -0.00 -0.00 -0.01 31 6 0.28 -0.03 0.07 0.03 -0.05 -0.01 -0.02 -0.00 0.02 32 1 -0.00 -0.00 -0.00 0.02 0.02 0.02 0.00 -0.00 -0.00 33 1 0.01 0.00 0.00 -0.04 -0.02 -0.02 0.00 0.01 0.01 34 1 0.06 0.02 -0.09 -0.49 0.01 0.29 -0.02 0.01 0.11 35 1 -0.10 0.03 0.06 0.21 0.05 -0.21 -0.08 0.01 0.04 36 1 0.19 -0.03 0.07 -0.04 0.01 -0.02 -0.01 0.01 -0.04 37 1 -0.21 -0.10 -0.12 -0.00 -0.11 -0.05 0.03 -0.03 -0.00 38 1 -0.13 0.04 -0.10 0.00 0.04 -0.05 0.00 0.01 -0.01 39 1 -0.42 -0.04 -0.14 -0.03 -0.00 -0.02 0.03 -0.01 -0.02 40 1 -0.44 -0.01 -0.05 -0.05 0.03 0.06 0.03 -0.00 -0.01 41 1 -0.17 0.07 -0.03 -0.02 0.07 0.01 0.00 0.01 -0.00 42 1 -0.05 0.02 -0.02 -0.08 0.11 -0.14 -0.04 -0.00 -0.00 43 1 0.05 0.05 0.00 0.19 0.22 0.04 0.01 0.01 -0.00 34 35 36 A A A Frequencies -- 536.3118 545.6830 560.7791 Red. masses -- 6.0280 7.0500 6.2515 Frc consts -- 1.0216 1.2369 1.1583 IR Inten -- 994.0622 59.0699 0.4517 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 -0.03 -0.03 0.13 0.13 -0.07 -0.04 -0.01 2 9 -0.06 0.01 -0.07 -0.02 0.01 -0.02 0.03 -0.00 0.05 3 9 0.10 -0.04 0.10 0.03 -0.01 0.03 -0.03 0.05 -0.02 4 8 0.07 -0.10 0.07 0.02 -0.03 0.02 0.06 0.04 -0.03 5 1 0.10 -0.31 0.14 0.06 -0.09 -0.43 0.10 -0.15 -0.05 6 7 -0.02 -0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 7 7 0.03 0.01 0.00 0.02 0.00 -0.00 0.04 0.00 -0.00 8 7 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 -0.01 -0.02 0.02 -0.01 -0.04 0.05 -0.14 0.01 -0.04 10 7 0.02 -0.03 -0.09 -0.08 0.12 0.23 -0.10 -0.01 -0.02 11 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 12 6 0.03 0.01 0.01 0.01 0.00 -0.00 0.04 0.00 0.00 13 6 -0.12 -0.04 -0.03 -0.05 -0.01 -0.01 -0.15 -0.03 -0.02 14 6 -0.11 -0.03 -0.07 -0.05 -0.01 -0.02 -0.13 0.06 -0.04 15 6 -0.01 0.17 -0.11 0.00 0.06 -0.04 -0.05 -0.05 -0.02 16 6 0.03 -0.07 0.06 0.01 -0.03 0.03 -0.03 -0.04 -0.03 17 6 0.03 -0.15 0.02 0.01 -0.06 0.01 0.06 0.01 -0.02 18 6 0.06 -0.15 0.05 0.03 -0.06 0.02 0.03 0.01 0.05 19 6 -0.13 0.31 -0.02 -0.06 0.11 0.00 0.03 -0.04 0.07 20 6 -0.01 0.23 -0.11 0.01 0.08 -0.05 0.08 -0.06 -0.03 21 6 0.06 -0.06 -0.01 0.02 -0.02 0.01 0.01 0.08 0.02 22 6 -0.01 -0.01 -0.00 -0.02 0.03 0.03 0.36 0.03 0.09 23 6 0.01 0.00 -0.04 -0.02 -0.13 0.05 0.11 0.01 0.03 24 6 -0.04 0.01 0.03 0.00 -0.11 -0.06 -0.15 0.01 -0.05 25 6 -0.01 0.03 0.08 0.06 -0.06 -0.20 -0.04 -0.00 -0.02 26 6 -0.00 -0.00 0.08 0.06 0.02 -0.21 0.11 0.01 0.02 27 6 -0.03 -0.01 0.06 0.04 0.06 -0.21 -0.09 -0.02 -0.02 28 6 0.01 -0.01 -0.03 -0.02 0.04 0.06 -0.14 -0.02 -0.03 29 6 -0.03 0.06 0.04 0.03 -0.10 -0.12 -0.08 -0.02 -0.02 30 6 -0.01 0.05 0.06 0.06 -0.10 -0.15 0.10 0.00 0.02 31 6 0.05 -0.03 -0.07 -0.04 -0.01 0.25 0.27 0.06 0.06 32 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 33 1 0.05 0.01 0.02 0.03 0.00 0.00 0.08 0.00 0.01 34 1 0.14 -0.08 0.30 0.03 -0.03 0.07 -0.15 -0.04 0.02 35 1 0.05 -0.37 -0.12 0.02 -0.15 -0.04 -0.01 0.04 0.12 36 1 0.27 -0.07 0.00 0.14 -0.02 0.02 -0.21 0.09 -0.02 37 1 0.10 -0.02 -0.04 0.01 -0.16 0.02 0.23 0.03 0.08 38 1 -0.01 0.00 0.04 0.05 0.01 -0.13 0.30 0.02 0.07 39 1 -0.06 0.04 0.10 0.07 -0.07 -0.31 0.02 -0.01 0.00 40 1 -0.06 0.04 0.10 0.06 -0.07 -0.29 0.04 -0.01 0.01 41 1 -0.01 0.03 0.04 0.04 -0.05 -0.11 0.29 0.02 0.08 42 1 -0.13 -0.05 0.03 -0.05 -0.02 0.02 0.01 -0.09 0.12 43 1 -0.17 -0.07 -0.01 -0.07 -0.02 -0.00 -0.32 -0.19 -0.01 37 38 39 A A A Frequencies -- 569.0499 572.2883 583.2794 Red. masses -- 3.7149 6.7630 3.7534 Frc consts -- 0.7088 1.3050 0.7524 IR Inten -- 74.4553 3.1900 71.7612 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.03 0.00 -0.00 0.05 0.00 0.03 0.01 -0.00 2 9 -0.01 0.01 0.06 -0.00 0.01 -0.02 -0.03 0.02 0.00 3 9 -0.04 0.02 0.01 0.02 -0.02 0.01 0.00 -0.04 0.02 4 8 0.05 0.04 -0.02 -0.02 -0.02 0.01 -0.03 -0.02 0.01 5 1 0.10 -0.11 -0.22 -0.04 0.04 0.04 -0.04 0.07 -0.08 6 7 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 7 7 0.04 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 7 0.03 0.02 0.00 0.00 -0.04 0.02 0.11 0.01 0.02 10 7 0.03 -0.02 0.03 -0.02 -0.13 0.07 -0.08 -0.00 -0.03 11 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 12 6 0.04 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 13 6 -0.12 -0.02 -0.01 0.05 0.01 0.01 0.07 0.02 0.02 14 6 -0.09 0.04 0.02 0.04 -0.03 0.02 0.06 -0.03 0.04 15 6 -0.08 -0.02 0.05 0.04 0.02 -0.01 -0.00 0.03 0.06 16 6 -0.06 -0.01 0.02 0.03 0.01 0.01 -0.01 0.04 0.05 17 6 0.22 0.00 -0.17 -0.07 -0.01 0.06 0.11 -0.01 -0.10 18 6 -0.02 0.00 0.05 -0.00 -0.01 -0.03 -0.06 -0.01 -0.02 19 6 -0.02 -0.04 0.05 -0.02 0.02 -0.03 -0.03 -0.02 -0.04 20 6 0.13 -0.04 -0.11 -0.04 0.03 0.02 0.01 0.03 -0.03 21 6 0.05 0.04 0.06 -0.03 -0.03 0.00 -0.03 -0.05 -0.00 22 6 -0.12 0.00 -0.02 0.01 -0.02 0.02 -0.17 -0.03 -0.04 23 6 -0.03 0.02 -0.01 0.01 -0.05 0.01 -0.00 0.02 -0.00 24 6 0.04 0.02 0.00 -0.01 -0.04 0.01 0.03 0.01 0.00 25 6 0.04 0.02 -0.01 -0.01 0.12 -0.07 -0.16 -0.02 -0.04 26 6 -0.03 0.01 -0.02 0.01 0.12 -0.04 0.03 -0.01 0.01 27 6 0.02 -0.04 0.02 -0.02 -0.20 0.09 -0.01 0.01 -0.00 28 6 0.06 -0.02 0.03 -0.03 -0.16 0.06 -0.20 -0.01 -0.06 29 6 0.03 -0.05 0.01 0.00 -0.24 0.03 -0.02 0.01 -0.00 30 6 -0.03 0.00 -0.02 0.02 0.10 -0.07 0.05 -0.00 0.02 31 6 -0.10 0.10 -0.06 0.04 0.50 -0.15 0.22 -0.01 0.06 32 1 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 33 1 0.08 0.00 0.00 -0.02 -0.00 -0.01 -0.03 -0.00 -0.01 34 1 -0.37 -0.01 0.21 0.13 0.01 -0.04 -0.11 0.04 0.13 35 1 -0.33 -0.01 0.38 0.09 -0.02 -0.15 -0.24 -0.05 0.15 36 1 0.28 0.02 0.15 -0.09 -0.03 -0.02 0.09 -0.05 0.03 37 1 -0.04 0.04 0.01 0.01 -0.09 -0.04 -0.06 0.03 -0.01 38 1 -0.13 0.01 -0.07 0.11 0.15 -0.22 0.40 0.02 0.12 39 1 -0.05 -0.07 -0.02 0.07 -0.35 -0.02 0.34 0.05 0.09 40 1 -0.06 -0.06 0.01 0.00 -0.27 0.21 0.32 0.04 0.07 41 1 -0.14 0.02 -0.02 0.03 0.25 0.06 0.40 0.01 0.10 42 1 0.01 -0.07 0.09 -0.02 0.03 -0.04 0.01 0.04 -0.04 43 1 -0.23 -0.14 -0.01 0.11 0.07 0.01 0.15 0.08 0.01 40 41 42 A A A Frequencies -- 597.3129 606.2543 636.5846 Red. masses -- 4.1899 6.8702 8.1448 Frc consts -- 0.8808 1.4878 1.9447 IR Inten -- 159.0813 18.1651 1263.0138 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.03 -0.02 0.03 -0.11 -0.07 0.01 -0.13 -0.06 2 9 -0.04 0.05 0.00 0.04 0.11 0.01 -0.11 -0.16 -0.11 3 9 0.03 -0.07 0.04 0.04 -0.06 0.05 -0.06 0.04 -0.07 4 8 -0.06 -0.06 0.01 0.04 -0.02 -0.06 -0.04 -0.04 -0.06 5 1 -0.07 0.12 -0.27 0.06 -0.16 -0.04 -0.09 0.10 0.25 6 7 0.02 0.00 0.01 -0.02 -0.02 -0.06 0.04 -0.01 -0.03 7 7 -0.03 -0.00 -0.00 0.08 -0.01 -0.03 -0.04 -0.01 -0.04 8 7 0.01 -0.00 0.00 -0.03 0.01 0.00 0.02 0.01 0.02 9 7 -0.09 0.01 -0.04 -0.01 0.17 0.06 -0.05 0.16 0.13 10 7 0.02 0.00 0.00 -0.02 0.01 0.05 -0.02 0.01 0.07 11 6 0.01 0.00 0.00 -0.01 -0.02 -0.05 0.02 -0.01 -0.03 12 6 -0.03 -0.00 -0.00 0.07 0.01 -0.03 -0.04 0.00 -0.04 13 6 0.12 0.02 0.02 -0.12 -0.00 0.07 0.15 0.03 0.11 14 6 0.09 -0.05 0.05 -0.10 -0.01 0.17 0.06 -0.04 0.13 15 6 0.01 0.07 0.11 0.10 0.06 0.03 -0.02 -0.06 0.02 16 6 0.00 0.09 0.10 0.12 0.09 0.05 -0.05 -0.07 -0.06 17 6 0.16 -0.02 -0.13 -0.11 0.02 0.16 -0.01 -0.03 -0.10 18 6 -0.11 -0.04 -0.05 -0.09 -0.05 -0.19 0.13 0.07 0.18 19 6 -0.07 -0.03 -0.09 -0.17 -0.17 -0.03 0.11 0.34 0.09 20 6 -0.01 0.07 -0.04 0.07 0.01 -0.08 -0.01 -0.01 -0.04 21 6 -0.07 -0.08 -0.02 -0.05 -0.03 0.20 -0.07 -0.05 0.16 22 6 0.24 -0.05 0.08 -0.06 0.01 0.13 -0.00 0.05 0.19 23 6 0.04 0.02 0.01 0.01 0.13 -0.06 0.03 0.08 -0.09 24 6 -0.04 0.01 -0.02 0.01 0.11 -0.02 0.00 0.09 0.02 25 6 0.06 -0.00 0.02 0.00 -0.03 -0.02 0.00 -0.02 -0.01 26 6 0.01 -0.01 0.00 0.01 -0.05 -0.06 0.03 -0.07 -0.10 27 6 -0.01 0.00 -0.01 0.02 0.01 -0.08 0.03 0.00 -0.12 28 6 0.07 0.01 0.02 -0.01 0.02 -0.00 0.00 0.01 -0.00 29 6 -0.01 0.00 -0.00 0.01 -0.01 -0.02 0.00 0.01 -0.01 30 6 -0.00 -0.01 0.00 0.00 -0.05 -0.00 -0.00 -0.03 0.01 31 6 -0.06 -0.01 -0.01 -0.01 0.04 0.03 -0.02 0.09 0.03 32 1 0.02 0.00 0.01 -0.04 -0.01 -0.06 0.02 -0.00 -0.03 33 1 -0.08 -0.00 -0.01 0.18 -0.00 -0.03 -0.11 -0.01 -0.08 34 1 -0.12 0.08 0.22 0.27 0.09 -0.02 -0.15 -0.07 0.02 35 1 -0.36 -0.13 0.16 0.12 -0.10 -0.45 0.13 0.12 0.21 36 1 -0.43 -0.06 -0.12 -0.06 -0.03 0.19 -0.19 -0.03 0.06 37 1 0.03 0.02 0.00 -0.03 0.22 0.05 -0.02 0.15 -0.01 38 1 -0.14 -0.02 -0.03 0.02 -0.05 -0.03 0.03 -0.07 -0.09 39 1 -0.16 -0.00 -0.04 0.04 -0.00 -0.08 0.04 -0.02 -0.14 40 1 -0.14 -0.00 -0.05 0.03 0.00 -0.08 0.02 0.02 -0.05 41 1 -0.13 -0.02 -0.03 0.02 -0.06 -0.01 0.00 -0.04 0.01 42 1 -0.01 0.07 -0.08 -0.13 -0.00 0.08 0.03 0.08 0.00 43 1 0.24 0.15 0.02 -0.08 -0.00 0.05 0.31 0.15 0.08 43 44 45 A A A Frequencies -- 658.9801 671.3248 674.9580 Red. masses -- 7.5523 3.9492 4.4493 Frc consts -- 1.9323 1.0486 1.1943 IR Inten -- 15.5406 82.8184 28.6598 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.07 0.02 0.00 -0.04 0.01 -0.00 -0.10 0.02 2 9 0.01 0.01 0.01 0.03 0.03 0.03 0.01 0.02 0.01 3 9 0.00 0.00 -0.00 0.02 0.00 0.02 0.03 -0.00 0.03 4 8 0.00 0.03 0.02 0.01 -0.02 0.00 -0.01 -0.06 -0.02 5 1 0.01 0.01 0.02 0.03 -0.11 -0.02 0.00 -0.04 -0.19 6 7 -0.01 0.00 0.00 0.16 -0.01 0.00 0.00 0.01 0.03 7 7 0.01 0.00 0.01 -0.16 -0.01 -0.06 -0.01 0.01 0.01 8 7 -0.01 -0.00 -0.00 0.27 0.02 0.07 0.02 -0.00 -0.01 9 7 0.03 -0.08 -0.02 0.05 0.02 0.05 -0.19 0.02 0.03 10 7 0.00 -0.06 0.01 0.00 -0.00 0.00 -0.01 -0.01 0.01 11 6 -0.00 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.01 0.02 12 6 0.01 -0.00 0.01 -0.20 -0.00 -0.07 -0.01 0.00 0.02 13 6 -0.02 0.00 -0.02 -0.02 0.01 0.06 -0.02 -0.03 -0.06 14 6 -0.01 0.02 -0.03 -0.05 0.00 -0.04 0.02 -0.04 -0.05 15 6 -0.01 0.00 -0.01 -0.01 0.01 -0.02 0.03 0.01 -0.02 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.02 17 6 -0.00 0.01 0.01 0.01 0.00 0.01 0.03 -0.01 -0.01 18 6 -0.01 -0.00 -0.01 -0.03 -0.02 -0.02 -0.03 -0.02 -0.01 19 6 -0.00 -0.04 0.00 -0.01 -0.05 -0.02 -0.00 -0.01 -0.05 20 6 0.01 -0.01 0.01 -0.01 0.01 0.02 -0.05 0.03 0.03 21 6 0.01 -0.05 -0.02 0.00 0.07 -0.02 0.06 0.19 -0.06 22 6 -0.00 -0.08 -0.04 -0.04 0.08 -0.01 0.06 0.21 0.01 23 6 0.00 -0.06 0.02 0.01 -0.02 0.00 -0.03 -0.06 -0.01 24 6 -0.02 -0.03 -0.01 -0.10 -0.02 -0.02 0.26 -0.04 0.09 25 6 0.00 -0.08 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 0.07 -0.27 -0.19 0.03 -0.00 -0.01 -0.07 -0.02 -0.06 27 6 0.07 0.04 -0.29 -0.02 -0.00 -0.02 0.06 0.00 -0.03 28 6 0.01 0.07 -0.02 0.03 0.00 0.01 -0.07 -0.00 -0.02 29 6 -0.08 0.23 0.22 -0.02 0.00 0.00 0.04 0.03 0.04 30 6 -0.08 -0.08 0.35 0.02 0.00 0.01 -0.07 0.01 0.01 31 6 0.01 0.26 -0.11 -0.00 0.01 -0.00 0.01 0.04 -0.01 32 1 -0.00 0.00 0.01 -0.07 -0.01 -0.04 -0.01 -0.00 0.02 33 1 0.03 -0.00 0.01 -0.74 -0.02 -0.19 -0.04 0.01 0.04 34 1 0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.03 0.01 0.03 35 1 -0.00 0.00 -0.01 -0.03 -0.04 -0.03 -0.07 -0.06 -0.00 36 1 0.01 -0.06 0.06 0.18 0.07 -0.04 -0.01 0.22 -0.29 37 1 0.06 -0.12 -0.06 0.21 -0.01 0.07 -0.57 -0.06 -0.12 38 1 0.04 -0.29 -0.11 -0.03 -0.01 -0.02 0.10 -0.01 -0.03 39 1 0.03 0.09 -0.26 -0.10 -0.01 -0.05 0.29 0.01 0.02 40 1 -0.09 0.24 0.16 -0.10 -0.00 -0.02 0.25 0.04 0.10 41 1 -0.08 -0.12 0.31 -0.03 0.00 0.00 0.06 0.02 0.05 42 1 0.03 -0.01 0.01 -0.05 0.01 0.11 -0.08 -0.01 -0.08 43 1 -0.06 -0.04 -0.02 -0.11 0.03 0.15 0.02 0.03 -0.04 46 47 48 A A A Frequencies -- 679.0494 699.7153 704.0413 Red. masses -- 4.7074 3.6599 5.5588 Frc consts -- 1.2789 1.0558 1.6234 IR Inten -- 28.4286 38.1572 31.5252 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.10 -0.02 -0.00 -0.00 0.00 -0.01 -0.04 0.03 2 9 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.02 -0.03 3 9 -0.02 0.01 -0.01 0.00 0.00 0.01 -0.03 -0.01 0.03 4 8 0.01 0.05 0.02 0.00 -0.00 0.00 -0.01 -0.05 -0.02 5 1 0.02 -0.00 0.08 0.00 -0.01 -0.00 -0.04 0.04 0.01 6 7 0.08 -0.01 -0.01 -0.24 -0.01 -0.06 0.02 0.01 0.05 7 7 -0.06 -0.01 -0.03 -0.24 -0.01 -0.05 0.03 0.02 0.03 8 7 0.12 0.01 0.04 0.10 0.00 0.03 -0.02 -0.01 -0.03 9 7 -0.13 -0.05 -0.11 -0.00 -0.00 0.00 0.05 -0.02 0.02 10 7 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 11 6 -0.01 -0.01 -0.02 0.26 0.01 0.05 -0.04 0.01 0.02 12 6 -0.09 -0.00 -0.04 0.09 0.00 0.01 -0.02 -0.01 0.03 13 6 -0.03 0.02 0.04 0.00 0.01 0.01 0.08 -0.02 -0.08 14 6 -0.05 0.04 0.02 -0.01 -0.00 -0.01 0.07 -0.04 -0.00 15 6 -0.10 0.00 0.07 -0.03 0.00 0.03 -0.23 0.01 0.29 16 6 0.03 -0.02 -0.04 0.01 -0.00 -0.01 0.08 0.02 -0.03 17 6 -0.05 0.00 0.04 -0.01 0.00 0.01 -0.09 -0.01 0.06 18 6 0.05 0.01 -0.01 0.01 -0.00 -0.01 0.08 0.02 -0.08 19 6 -0.04 0.02 0.07 -0.02 -0.00 0.01 -0.11 0.05 0.10 20 6 0.12 -0.02 -0.11 0.03 -0.00 -0.03 0.24 -0.03 -0.24 21 6 0.03 -0.15 0.07 0.00 0.01 -0.01 -0.01 0.13 -0.09 22 6 0.07 -0.19 0.01 0.00 0.01 -0.00 -0.01 0.12 -0.06 23 6 -0.03 0.04 -0.01 -0.00 -0.00 0.00 0.01 -0.05 0.01 24 6 0.24 0.04 0.04 0.00 -0.00 0.00 -0.06 -0.04 -0.03 25 6 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 26 6 -0.08 -0.00 0.01 -0.00 0.00 -0.00 0.03 0.01 0.01 27 6 0.04 0.00 0.04 0.00 0.00 -0.00 -0.02 0.01 -0.00 28 6 -0.07 -0.00 -0.02 -0.00 0.00 0.00 0.03 0.00 0.01 29 6 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 0.02 30 6 -0.06 -0.01 -0.03 -0.00 0.00 0.00 0.02 0.00 0.03 31 6 0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 32 1 -0.06 -0.00 -0.03 0.81 0.03 0.17 -0.11 -0.00 0.01 33 1 -0.33 -0.02 -0.11 0.29 -0.00 0.04 -0.03 0.01 0.05 34 1 0.15 -0.02 -0.11 0.06 -0.00 -0.04 0.54 0.02 -0.34 35 1 0.10 0.03 -0.05 0.00 -0.00 -0.01 0.01 0.02 -0.00 36 1 -0.19 -0.16 0.20 0.01 0.01 -0.02 -0.08 0.15 -0.26 37 1 -0.46 0.02 -0.15 -0.00 -0.00 0.00 0.11 -0.06 0.03 38 1 0.06 0.01 0.04 0.00 0.00 0.00 -0.01 0.01 0.01 39 1 0.24 0.03 0.10 0.00 0.00 -0.00 -0.08 0.00 -0.02 40 1 0.24 0.01 0.05 0.00 0.00 0.00 -0.09 0.00 0.01 41 1 0.06 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 0.03 42 1 0.03 -0.01 0.11 0.00 0.01 0.05 0.06 -0.01 -0.12 43 1 -0.14 -0.05 0.07 -0.02 0.00 0.03 0.13 0.02 -0.09 49 50 51 A A A Frequencies -- 748.1780 751.4792 776.6130 Red. masses -- 3.2870 6.1349 6.5081 Frc consts -- 1.0841 2.0412 2.3127 IR Inten -- 14.2155 118.3361 23.2612 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.01 -0.02 0.04 0.06 0.00 -0.01 -0.02 2 9 0.01 0.01 0.01 -0.07 -0.04 -0.08 -0.08 -0.05 -0.10 3 9 0.01 0.01 0.01 -0.06 -0.06 -0.06 -0.17 -0.15 -0.15 4 8 0.00 0.01 0.01 0.00 -0.07 -0.07 0.02 0.03 0.03 5 1 0.00 0.02 0.02 0.02 -0.14 -0.10 0.05 -0.05 -0.05 6 7 -0.00 0.01 0.02 0.02 -0.04 -0.11 -0.01 0.02 0.07 7 7 -0.01 0.01 0.01 0.03 -0.04 -0.07 -0.04 0.04 0.03 8 7 0.02 -0.00 -0.01 -0.06 0.02 0.08 0.11 -0.01 -0.04 9 7 -0.03 0.01 0.01 0.02 -0.11 -0.14 0.01 0.01 0.03 10 7 0.02 0.01 0.02 0.02 -0.02 -0.06 -0.01 0.01 0.03 11 6 -0.00 0.01 0.02 0.02 -0.04 -0.09 -0.01 0.02 0.05 12 6 -0.01 -0.01 0.01 0.02 0.04 -0.07 -0.01 -0.02 0.05 13 6 0.00 -0.01 -0.05 -0.09 0.03 0.30 -0.13 -0.08 -0.23 14 6 0.00 0.01 -0.03 -0.03 -0.05 0.16 -0.01 0.02 -0.07 15 6 -0.02 -0.00 -0.02 0.13 0.02 0.06 0.19 0.12 0.07 16 6 -0.01 -0.02 -0.01 0.06 0.11 0.07 0.11 0.28 0.15 17 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 -0.01 18 6 -0.00 -0.00 -0.00 0.03 0.01 0.04 0.11 -0.03 0.11 19 6 -0.00 -0.01 -0.00 0.03 0.05 0.02 0.08 -0.06 0.08 20 6 -0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 -0.02 0.05 21 6 0.02 -0.04 0.01 0.01 0.22 0.02 0.00 -0.03 -0.01 22 6 -0.03 -0.01 0.02 0.05 0.01 -0.13 -0.02 -0.01 0.01 23 6 0.06 0.01 0.01 0.02 -0.05 0.01 0.00 0.01 0.01 24 6 0.09 0.01 0.04 0.06 -0.03 -0.08 -0.02 0.01 0.03 25 6 -0.24 -0.01 -0.05 -0.06 -0.03 -0.07 -0.00 0.01 0.03 26 6 0.10 -0.01 0.02 0.01 0.06 0.04 0.00 -0.04 -0.01 27 6 -0.12 -0.02 -0.04 -0.05 0.05 0.03 0.01 -0.03 -0.01 28 6 0.24 0.02 0.06 0.07 0.02 0.04 -0.00 -0.01 -0.02 29 6 -0.12 -0.01 -0.04 -0.05 -0.02 0.05 0.01 0.02 -0.02 30 6 0.12 0.02 0.02 0.02 -0.04 0.08 0.00 0.03 -0.03 31 6 -0.07 -0.00 -0.01 -0.01 -0.02 -0.05 -0.00 0.01 0.02 32 1 0.00 0.00 0.02 -0.00 -0.01 -0.09 0.02 -0.01 0.04 33 1 -0.03 0.00 0.02 0.10 -0.01 -0.15 -0.19 0.01 0.08 34 1 -0.03 -0.02 -0.01 0.08 0.11 0.15 0.29 0.28 0.34 35 1 -0.00 -0.01 -0.01 0.06 0.06 0.05 0.15 0.13 0.17 36 1 -0.07 -0.04 0.00 0.15 0.22 0.02 -0.16 -0.03 0.02 37 1 -0.54 0.01 -0.13 -0.19 -0.06 -0.06 0.01 0.01 0.00 38 1 0.43 0.02 0.08 0.10 0.05 0.15 -0.01 -0.04 -0.06 39 1 -0.22 -0.02 -0.06 -0.07 0.04 0.02 -0.00 -0.02 0.00 40 1 -0.25 -0.02 -0.07 -0.07 -0.02 0.02 -0.00 0.02 -0.01 41 1 0.38 0.03 0.07 0.10 0.02 0.15 -0.01 -0.01 -0.07 42 1 0.03 -0.02 -0.04 -0.27 0.08 0.25 -0.10 -0.10 -0.18 43 1 -0.03 -0.03 -0.05 0.03 0.15 0.31 -0.18 -0.07 -0.18 52 53 54 A A A Frequencies -- 792.5749 814.5977 821.1032 Red. masses -- 6.8653 1.7561 2.4826 Frc consts -- 2.5409 0.6866 0.9862 IR Inten -- 17.2142 93.1878 202.1577 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.02 0.01 -0.01 -0.00 0.00 0.02 0.01 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 3 9 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.03 0.03 0.02 4 8 0.00 0.04 0.02 -0.00 0.02 0.02 -0.00 -0.04 -0.05 5 1 0.01 0.03 -0.00 -0.00 0.02 0.01 0.01 -0.06 -0.07 6 7 -0.01 0.01 0.03 0.00 -0.00 -0.02 -0.01 0.01 0.05 7 7 -0.01 0.01 0.02 0.01 -0.01 -0.00 -0.02 0.03 0.01 8 7 0.03 -0.01 -0.02 -0.02 0.00 0.01 0.06 -0.01 -0.04 9 7 -0.02 0.16 0.05 -0.04 0.02 0.01 0.02 -0.06 -0.05 10 7 0.05 -0.07 -0.18 0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 -0.00 0.01 0.03 0.00 -0.01 -0.01 -0.00 0.02 0.03 12 6 -0.00 -0.02 0.02 -0.00 0.00 -0.01 0.00 -0.01 0.03 13 6 0.00 -0.01 -0.10 0.01 0.03 0.05 -0.01 -0.07 -0.13 14 6 -0.01 0.02 -0.02 -0.01 0.00 -0.04 0.01 -0.01 0.10 15 6 0.00 0.01 -0.02 -0.01 0.02 -0.00 0.03 -0.05 0.03 16 6 0.01 0.01 -0.01 -0.02 0.02 0.02 0.07 -0.04 -0.05 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.02 18 6 0.00 -0.01 0.02 0.02 -0.01 0.00 -0.05 0.01 -0.01 19 6 0.01 -0.01 0.01 0.00 -0.02 0.01 -0.01 0.05 -0.02 20 6 0.00 0.00 0.01 0.01 0.00 0.00 -0.03 -0.01 -0.01 21 6 -0.01 -0.12 0.03 -0.02 -0.05 -0.05 -0.01 0.13 0.11 22 6 -0.03 0.04 0.10 0.04 0.02 0.02 0.00 -0.06 -0.03 23 6 -0.00 -0.10 -0.05 -0.16 -0.01 -0.04 -0.09 0.04 -0.02 24 6 0.05 -0.05 -0.13 0.10 -0.00 0.04 0.04 0.02 0.00 25 6 0.04 -0.07 -0.19 -0.04 -0.00 -0.00 -0.02 -0.00 -0.01 26 6 -0.02 0.31 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 27 6 -0.02 0.24 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 -0.00 28 6 -0.03 0.04 0.11 0.06 0.00 0.01 0.03 0.00 0.01 29 6 -0.02 -0.19 0.14 -0.03 0.00 -0.01 -0.02 -0.01 -0.00 30 6 -0.03 -0.21 0.19 -0.01 0.01 -0.01 -0.01 -0.01 0.00 31 6 0.04 -0.05 -0.13 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 32 1 0.00 0.00 0.02 -0.00 0.01 -0.01 0.01 -0.02 0.02 33 1 -0.06 -0.00 0.04 0.06 -0.01 -0.02 -0.16 0.02 0.06 34 1 -0.07 0.01 0.07 0.17 0.02 -0.08 -0.49 -0.04 0.26 35 1 0.05 0.01 -0.02 -0.03 0.01 0.07 0.07 -0.03 -0.17 36 1 -0.09 -0.12 0.03 0.20 -0.05 -0.04 -0.28 0.13 0.15 37 1 0.03 -0.01 0.08 0.83 -0.00 0.22 0.50 0.04 0.13 38 1 -0.09 0.27 0.28 0.18 0.01 0.04 0.07 0.00 0.04 39 1 0.01 0.10 -0.14 0.08 -0.00 0.01 0.03 0.01 0.01 40 1 0.02 -0.17 -0.02 0.12 0.01 0.04 0.07 -0.00 0.01 41 1 -0.09 0.06 0.42 0.22 0.02 0.05 0.12 -0.00 0.03 42 1 0.07 -0.03 -0.08 0.04 0.02 0.06 -0.08 -0.05 -0.19 43 1 -0.03 -0.05 -0.11 -0.03 -0.01 0.05 0.10 0.03 -0.13 55 56 57 A A A Frequencies -- 842.5558 851.6608 867.2979 Red. masses -- 1.7145 1.3442 1.6518 Frc consts -- 0.7171 0.5744 0.7321 IR Inten -- 21.7535 9.7563 453.5755 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.02 2 9 -0.01 -0.00 0.01 0.00 0.00 0.00 0.02 0.00 -0.00 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 5 1 0.00 -0.01 0.03 0.00 -0.01 0.00 0.00 -0.04 -0.02 6 7 -0.01 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 9 7 0.01 -0.03 -0.01 0.01 -0.00 0.00 -0.00 -0.02 -0.01 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 0.00 0.01 13 6 -0.03 -0.04 -0.04 0.00 -0.00 -0.00 0.01 -0.01 -0.01 14 6 0.01 -0.00 0.04 -0.00 0.00 0.00 -0.00 0.00 0.01 15 6 0.04 -0.02 -0.05 -0.00 0.00 -0.00 -0.01 0.02 -0.04 16 6 -0.13 -0.04 0.10 0.00 0.00 -0.00 0.00 -0.01 -0.03 17 6 0.05 0.01 -0.05 -0.00 -0.00 0.00 -0.07 -0.01 0.06 18 6 -0.01 0.03 -0.02 0.00 -0.00 -0.00 0.14 -0.00 -0.10 19 6 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 20 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.03 21 6 -0.00 0.06 0.06 -0.00 0.00 -0.00 -0.02 0.03 0.01 22 6 -0.00 -0.04 0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 23 6 -0.01 0.03 0.01 0.01 0.00 0.01 -0.01 0.03 0.05 24 6 -0.00 0.01 0.01 -0.04 -0.00 -0.01 -0.01 0.00 0.02 25 6 0.00 -0.00 -0.00 0.06 0.00 0.01 0.00 0.00 0.00 26 6 -0.00 0.01 -0.00 -0.11 -0.01 -0.03 0.00 0.01 -0.01 27 6 0.00 0.01 -0.01 -0.09 -0.00 -0.02 0.01 0.01 -0.02 28 6 -0.00 0.00 0.01 0.03 0.00 0.01 -0.00 0.00 0.00 29 6 -0.00 -0.02 0.00 0.04 0.00 0.01 -0.00 -0.02 -0.00 30 6 -0.00 -0.02 0.01 0.03 0.00 0.01 -0.00 -0.02 0.00 31 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 32 1 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 33 1 -0.10 0.01 0.01 -0.00 -0.00 0.00 -0.07 0.00 -0.00 34 1 0.74 -0.04 -0.56 -0.00 0.00 0.00 -0.10 -0.01 0.06 35 1 -0.09 0.02 0.06 -0.01 0.00 0.01 -0.61 -0.01 0.71 36 1 -0.12 0.05 0.11 0.02 0.00 0.01 0.14 0.02 0.08 37 1 0.03 0.04 0.04 -0.00 0.01 0.02 -0.05 0.06 0.08 38 1 -0.00 0.01 0.01 0.63 0.05 0.16 -0.02 0.01 0.00 39 1 0.01 0.01 -0.01 0.60 0.05 0.15 -0.01 0.00 -0.03 40 1 0.01 -0.01 -0.01 -0.27 -0.02 -0.07 0.04 -0.02 -0.01 41 1 0.00 -0.01 0.02 -0.27 -0.02 -0.06 0.02 -0.02 0.01 42 1 -0.08 -0.03 -0.07 0.00 0.00 -0.01 -0.00 -0.00 -0.04 43 1 0.03 0.02 -0.04 0.01 0.00 -0.00 0.05 0.03 -0.01 58 59 60 A A A Frequencies -- 873.2300 874.4821 884.6935 Red. masses -- 1.4919 1.6361 3.3773 Frc consts -- 0.6702 0.7372 1.5574 IR Inten -- 21.2233 29.5452 513.5867 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.04 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.03 -0.04 4 8 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.03 -0.14 -0.01 5 1 0.00 -0.03 -0.00 -0.00 -0.01 0.00 -0.01 -0.27 0.00 6 7 0.04 0.01 0.02 -0.00 -0.00 -0.00 -0.01 0.01 0.01 7 7 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 8 7 0.05 -0.00 0.01 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 9 7 0.00 -0.01 -0.00 0.02 0.00 0.01 -0.01 -0.07 -0.02 10 7 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 11 6 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 12 6 -0.18 -0.01 -0.03 0.01 -0.00 0.00 0.02 -0.02 0.01 13 6 0.01 -0.01 -0.02 0.01 0.00 0.00 0.17 0.08 -0.02 14 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.10 0.04 0.01 15 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.09 0.10 -0.09 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.06 -0.04 17 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.03 18 6 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.07 0.12 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.08 0.03 20 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.05 0.05 0.01 21 6 0.00 0.02 0.02 -0.00 -0.00 -0.00 -0.07 0.09 0.02 22 6 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.03 -0.03 0.01 23 6 -0.00 0.01 0.01 0.04 -0.00 0.01 -0.02 0.08 0.10 24 6 -0.01 0.00 0.01 -0.08 -0.00 -0.02 -0.00 0.02 0.06 25 6 0.01 0.00 0.00 0.12 0.01 0.03 -0.01 0.01 0.01 26 6 -0.00 0.01 -0.00 -0.04 -0.00 -0.01 0.01 0.03 -0.01 27 6 0.00 0.01 -0.01 -0.02 -0.00 -0.00 0.02 0.03 -0.04 28 6 0.00 0.00 0.00 0.08 0.01 0.02 -0.01 0.00 0.01 29 6 -0.01 -0.01 -0.00 -0.10 -0.01 -0.03 0.01 -0.05 -0.00 30 6 -0.01 -0.01 0.00 -0.10 -0.01 -0.02 0.01 -0.04 0.01 31 6 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 0.00 -0.00 -0.00 32 1 0.12 -0.01 0.02 -0.01 0.00 -0.00 -0.03 0.01 0.00 33 1 0.95 0.01 0.17 -0.07 -0.00 -0.01 -0.12 -0.02 -0.01 34 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.06 0.06 0.03 35 1 -0.01 -0.00 0.02 0.03 0.00 -0.03 0.41 -0.01 -0.28 36 1 -0.03 0.02 0.03 0.01 -0.00 -0.00 0.43 0.07 0.21 37 1 -0.01 0.02 0.02 -0.15 -0.00 -0.03 -0.12 0.13 0.15 38 1 0.01 0.01 0.00 0.14 0.01 0.04 -0.04 0.02 0.00 39 1 0.01 0.00 -0.01 0.17 0.01 0.04 -0.04 0.00 -0.08 40 1 0.05 -0.00 0.00 0.70 0.05 0.18 -0.03 -0.05 -0.06 41 1 0.04 -0.00 0.01 0.56 0.04 0.14 -0.03 -0.05 0.01 42 1 0.00 -0.00 -0.03 0.01 0.00 0.00 0.35 0.04 -0.05 43 1 0.00 0.01 0.01 0.00 -0.00 -0.00 0.13 -0.03 -0.08 61 62 63 A A A Frequencies -- 907.0038 913.3485 917.1199 Red. masses -- 1.4044 2.5469 2.8386 Frc consts -- 0.6807 1.2518 1.4067 IR Inten -- 11.1338 198.3407 19.6298 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.01 0.01 0.06 0.01 -0.00 -0.05 2 9 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.03 -0.02 -0.03 3 9 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.02 0.02 4 8 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.02 0.12 0.01 5 1 -0.00 -0.00 0.00 0.03 -0.15 0.02 0.04 0.07 0.02 6 7 0.04 -0.00 0.01 -0.01 0.01 0.03 -0.00 -0.00 0.01 7 7 0.03 -0.00 0.01 -0.01 0.02 -0.00 -0.00 0.03 -0.01 8 7 0.01 0.00 0.00 0.03 -0.01 -0.03 0.01 -0.00 -0.00 9 7 -0.00 0.00 -0.00 -0.01 0.07 -0.04 -0.02 -0.09 0.02 10 7 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 11 6 -0.18 -0.01 -0.04 0.01 0.02 0.01 0.00 0.00 -0.00 12 6 0.02 -0.00 0.00 -0.02 -0.02 0.01 -0.00 0.01 0.00 13 6 0.00 0.01 -0.00 0.07 -0.01 -0.06 -0.05 -0.08 -0.00 14 6 -0.00 0.00 0.01 -0.08 0.01 0.08 0.03 -0.05 0.01 15 6 0.00 -0.00 0.00 0.03 -0.02 -0.00 0.05 -0.06 0.08 16 6 0.00 -0.00 0.00 -0.00 -0.01 0.02 0.05 -0.04 0.04 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.01 0.01 18 6 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.06 0.06 -0.02 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.05 -0.01 20 6 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.05 -0.02 21 6 -0.01 -0.00 -0.00 -0.16 -0.01 0.01 -0.12 -0.02 -0.11 22 6 0.00 0.00 0.00 0.05 -0.00 0.03 0.05 0.00 0.01 23 6 0.00 -0.00 -0.00 0.05 -0.08 -0.12 -0.01 0.09 0.09 24 6 0.00 -0.00 -0.00 0.04 -0.02 -0.11 -0.03 0.02 0.11 25 6 0.00 -0.00 -0.00 0.01 -0.02 -0.04 -0.01 0.02 0.04 26 6 -0.00 -0.00 0.00 -0.00 -0.04 0.02 0.00 0.04 -0.02 27 6 -0.00 -0.00 0.00 -0.01 -0.06 0.07 0.02 0.06 -0.06 28 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 29 6 -0.00 0.00 0.00 -0.01 0.09 0.01 0.01 -0.08 -0.01 30 6 -0.00 0.00 -0.00 -0.00 0.05 -0.01 -0.00 -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 0.95 0.03 0.20 -0.07 -0.02 -0.02 -0.00 -0.03 -0.01 33 1 -0.13 -0.00 -0.02 0.04 -0.01 0.05 0.00 0.01 0.02 34 1 0.00 -0.00 -0.00 0.07 -0.01 -0.03 -0.03 -0.04 0.04 35 1 -0.01 0.00 0.00 -0.07 0.01 0.05 0.06 0.04 -0.18 36 1 0.05 -0.00 0.01 0.76 -0.05 0.27 0.81 -0.04 -0.04 37 1 -0.01 -0.01 -0.01 -0.07 -0.14 -0.23 -0.15 0.12 0.10 38 1 0.00 -0.00 -0.00 0.00 -0.04 -0.00 -0.01 0.04 -0.00 39 1 -0.00 -0.00 0.00 -0.03 -0.01 0.12 -0.00 0.01 -0.11 40 1 -0.00 0.00 0.00 -0.02 0.08 0.08 0.02 -0.08 -0.07 41 1 -0.00 0.00 -0.00 -0.00 0.06 -0.01 -0.00 -0.05 0.01 42 1 0.02 0.00 0.00 0.10 -0.01 -0.15 -0.22 -0.03 -0.08 43 1 0.00 -0.01 -0.01 0.12 0.01 -0.09 0.05 0.07 0.05 64 65 66 A A A Frequencies -- 940.8028 956.3425 980.4007 Red. masses -- 3.2969 3.7718 6.9042 Frc consts -- 1.7193 2.0325 3.9100 IR Inten -- 878.0608 196.0949 11.9601 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.05 0.02 0.01 -0.09 -0.00 -0.00 0.00 2 9 -0.03 -0.02 -0.04 -0.04 -0.03 -0.04 0.00 0.00 0.00 3 9 0.03 0.02 0.02 0.01 0.01 0.01 0.00 -0.00 -0.00 4 8 -0.03 -0.11 -0.00 -0.02 -0.07 -0.01 0.00 0.02 0.00 5 1 -0.06 -0.04 0.08 -0.04 0.02 -0.01 0.01 -0.01 -0.00 6 7 0.00 0.01 -0.01 0.00 0.01 0.00 -0.07 0.38 0.27 7 7 -0.00 -0.06 0.03 -0.00 -0.05 0.02 0.04 -0.18 -0.18 8 7 -0.01 0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.14 0.03 9 7 -0.01 -0.10 0.05 0.01 0.12 -0.06 0.00 -0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 0.00 0.01 0.00 0.00 0.01 0.00 0.06 0.13 -0.31 12 6 0.00 -0.04 -0.01 -0.00 -0.03 -0.00 -0.02 -0.13 0.17 13 6 0.02 0.20 -0.04 -0.03 0.14 -0.05 -0.00 -0.03 0.06 14 6 -0.05 0.07 -0.09 -0.00 0.03 0.02 -0.01 -0.01 -0.00 15 6 0.09 -0.08 0.07 0.07 -0.05 0.04 -0.00 0.00 -0.00 16 6 0.05 0.00 0.07 0.05 -0.08 0.06 -0.00 0.00 -0.00 17 6 0.02 0.02 0.02 0.03 0.01 0.03 -0.00 -0.00 -0.00 18 6 -0.03 0.05 -0.06 -0.05 0.10 -0.04 0.00 -0.00 0.00 19 6 0.00 0.03 -0.01 0.00 0.05 -0.01 -0.00 -0.00 -0.00 20 6 -0.03 -0.07 -0.00 -0.01 -0.02 0.00 -0.00 0.00 -0.00 21 6 0.00 0.01 0.01 -0.01 0.01 -0.00 0.02 -0.01 -0.01 22 6 -0.00 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.01 -0.01 23 6 0.04 0.11 -0.16 -0.07 -0.16 0.28 -0.00 0.01 -0.00 24 6 -0.02 0.03 0.07 0.02 -0.02 -0.07 -0.00 0.00 0.01 25 6 -0.01 0.01 0.03 0.01 -0.01 -0.04 -0.00 0.00 0.00 26 6 0.00 0.03 -0.01 -0.01 -0.03 0.01 0.00 0.00 -0.00 27 6 0.00 0.04 -0.04 0.01 -0.04 0.03 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 29 6 0.00 -0.06 -0.01 -0.00 0.05 0.00 0.00 -0.01 -0.00 30 6 -0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.05 0.07 0.03 -0.04 0.05 0.01 0.12 -0.12 -0.44 33 1 0.01 -0.07 -0.06 0.02 -0.06 -0.05 0.02 -0.44 -0.29 34 1 0.06 0.00 0.06 0.04 -0.08 0.08 -0.01 0.00 -0.01 35 1 -0.19 0.01 0.07 -0.03 0.10 -0.06 0.00 -0.01 0.00 36 1 0.05 0.01 0.05 0.06 0.01 0.02 -0.07 -0.00 -0.06 37 1 0.07 -0.01 -0.34 -0.15 0.05 0.58 0.01 0.00 -0.00 38 1 0.01 0.04 -0.04 0.01 -0.04 0.08 -0.01 0.00 -0.00 39 1 0.04 0.02 -0.05 -0.07 -0.02 0.04 0.02 0.00 -0.00 40 1 0.02 -0.05 -0.04 -0.02 0.05 0.03 0.00 -0.00 -0.00 41 1 -0.00 -0.02 0.02 0.01 0.01 -0.01 -0.00 -0.00 -0.00 42 1 0.50 0.04 0.28 0.34 0.01 0.23 -0.03 -0.01 -0.01 43 1 -0.37 -0.31 -0.17 -0.30 -0.24 -0.17 -0.02 0.02 0.12 67 68 69 A A A Frequencies -- 985.3502 1004.9451 1012.1254 Red. masses -- 1.3401 1.3366 3.0349 Frc consts -- 0.7666 0.7953 1.8317 IR Inten -- 2.4770 0.2554 303.4299 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.04 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.01 5 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.11 0.57 0.02 6 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 7 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.07 0.03 8 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.04 0.03 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 -0.01 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.17 0.09 -0.07 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.22 -0.07 0.17 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.04 -0.05 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 0.02 -0.07 17 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.01 -0.03 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.07 0.05 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.00 21 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 0.00 -0.02 22 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.01 0.02 23 6 -0.00 -0.00 0.01 0.00 0.00 0.00 0.01 0.03 -0.04 24 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.02 -0.00 25 6 -0.02 -0.00 -0.00 0.02 0.00 0.01 0.00 -0.00 -0.01 26 6 0.11 0.01 0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 27 6 -0.12 -0.01 -0.03 -0.02 -0.00 -0.00 -0.00 -0.01 0.01 28 6 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 -0.00 0.11 0.01 0.03 -0.00 0.01 0.00 30 6 0.00 0.00 0.00 -0.12 -0.01 -0.03 0.00 -0.00 0.00 31 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.09 0.03 33 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.04 -0.04 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.13 0.03 -0.18 35 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.10 -0.08 -0.02 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.27 0.00 -0.08 37 1 -0.03 -0.01 -0.00 -0.01 -0.00 -0.01 0.01 0.02 -0.07 38 1 -0.63 -0.05 -0.15 -0.05 -0.00 -0.02 0.01 0.01 -0.02 39 1 0.71 0.05 0.18 0.05 0.00 0.01 -0.00 -0.01 0.00 40 1 0.06 0.00 0.02 -0.62 -0.05 -0.16 0.01 0.02 0.00 41 1 -0.06 -0.01 -0.02 0.72 0.05 0.18 -0.01 -0.01 -0.01 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.10 -0.04 0.32 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.27 -0.23 -0.27 70 71 72 A A A Frequencies -- 1034.7680 1038.2677 1050.4308 Red. masses -- 3.7965 2.9787 3.0487 Frc consts -- 2.3951 1.8919 1.9820 IR Inten -- 1389.3965 96.8698 65.7542 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.00 -0.00 2 9 0.03 0.03 0.03 0.01 0.01 0.01 0.00 0.00 0.01 3 9 0.05 0.04 0.04 0.02 0.02 0.01 0.01 0.01 0.00 4 8 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 0.14 -0.00 5 1 -0.01 0.00 0.15 -0.00 -0.01 0.05 0.10 -0.32 -0.03 6 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 8 7 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.02 0.01 -0.02 9 7 -0.00 0.05 -0.00 -0.01 -0.02 0.02 0.01 -0.07 -0.03 10 7 0.00 -0.00 -0.01 -0.01 0.01 0.02 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 12 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 13 6 0.01 0.00 0.01 0.01 -0.00 0.01 0.07 0.08 -0.05 14 6 -0.01 0.01 -0.09 -0.00 0.01 -0.06 -0.18 -0.14 0.21 15 6 0.07 -0.15 0.08 0.02 -0.05 0.03 0.03 -0.02 -0.03 16 6 -0.06 0.25 -0.07 -0.02 0.08 -0.02 -0.02 0.05 0.00 17 6 -0.05 -0.00 -0.04 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 18 6 0.06 -0.21 0.05 0.01 -0.06 0.01 0.03 -0.04 0.01 19 6 -0.02 0.10 -0.03 -0.01 0.03 -0.01 -0.00 0.03 -0.00 20 6 -0.06 -0.12 -0.05 -0.02 -0.04 -0.02 -0.03 -0.02 -0.01 21 6 -0.02 0.03 0.04 -0.00 0.01 0.01 0.08 -0.07 -0.04 22 6 0.00 -0.04 -0.00 -0.00 -0.01 0.01 -0.01 0.08 -0.01 23 6 -0.01 -0.07 0.06 -0.01 0.02 0.02 -0.01 0.03 0.01 24 6 0.00 0.03 -0.02 -0.00 0.01 0.00 0.00 -0.01 0.00 25 6 -0.00 0.01 0.01 0.01 -0.01 -0.03 0.00 0.00 -0.00 26 6 0.00 -0.08 0.02 -0.00 0.19 -0.04 -0.00 0.00 0.00 27 6 0.00 0.07 -0.03 -0.01 -0.17 0.09 -0.00 -0.00 0.00 28 6 -0.00 0.01 0.01 0.01 -0.02 -0.04 0.00 -0.00 -0.00 29 6 0.00 -0.08 0.01 -0.00 0.19 -0.04 -0.00 0.01 0.00 30 6 0.00 0.06 -0.03 -0.01 -0.17 0.09 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 32 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.02 33 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.08 -0.04 34 1 -0.16 0.26 -0.38 -0.05 0.08 -0.11 0.03 0.05 -0.10 35 1 -0.11 -0.54 -0.03 -0.03 -0.17 -0.02 -0.08 -0.12 0.07 36 1 0.09 0.02 0.19 0.03 0.01 0.06 -0.18 -0.01 -0.69 37 1 -0.05 -0.05 0.11 -0.02 0.06 0.07 -0.00 0.09 0.09 38 1 -0.04 -0.10 0.16 0.06 0.24 -0.35 -0.01 -0.00 0.02 39 1 -0.02 0.17 0.04 0.06 -0.41 -0.10 0.00 -0.01 -0.00 40 1 -0.03 -0.10 0.11 0.08 0.25 -0.34 -0.00 0.01 0.01 41 1 -0.02 0.18 0.06 0.05 -0.43 -0.12 0.00 -0.01 -0.01 42 1 -0.02 0.01 0.01 -0.02 0.01 -0.00 0.22 0.03 0.10 43 1 -0.05 -0.02 0.03 -0.02 0.00 0.03 0.06 -0.14 -0.24 73 74 75 A A A Frequencies -- 1058.1473 1103.9822 1151.1414 Red. masses -- 4.2380 2.1731 1.3390 Frc consts -- 2.7958 1.5605 1.0454 IR Inten -- 51.0300 35.5027 16.4315 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.04 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 5 1 -0.05 0.18 0.01 -0.01 0.04 0.01 0.00 -0.01 0.00 6 7 -0.01 -0.05 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.01 0.37 -0.10 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 -0.07 -0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.01 -0.12 0.05 0.00 0.03 -0.01 10 7 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 11 6 -0.02 0.03 0.08 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.02 -0.28 -0.03 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 6 -0.04 0.06 0.07 0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 0.05 0.03 0.01 0.02 0.01 -0.07 -0.00 0.00 0.01 15 6 -0.00 0.01 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 0.01 -0.01 -0.01 -0.01 -0.01 0.02 0.00 0.00 -0.01 22 6 0.00 0.01 -0.00 -0.02 0.05 0.06 0.01 -0.01 -0.02 23 6 0.00 0.00 -0.00 0.01 0.13 -0.05 0.00 -0.02 -0.01 24 6 -0.00 -0.00 0.00 0.02 -0.09 -0.07 -0.00 -0.00 0.01 25 6 -0.00 0.00 0.00 0.04 -0.07 -0.14 -0.01 -0.03 0.06 26 6 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 0.06 0.04 27 6 0.00 0.00 -0.00 -0.01 -0.02 0.03 0.02 0.03 -0.08 28 6 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.04 0.02 29 6 0.00 -0.00 -0.00 -0.02 0.08 0.05 -0.01 0.03 0.05 30 6 0.00 -0.00 -0.00 0.01 0.05 -0.05 0.02 0.00 -0.07 31 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 32 1 0.05 -0.49 -0.16 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 0.06 -0.48 -0.30 -0.00 0.01 0.00 0.00 0.00 0.00 34 1 -0.03 -0.00 -0.02 -0.00 0.01 0.01 -0.01 0.00 -0.01 35 1 0.01 0.00 0.00 -0.00 -0.02 -0.02 -0.00 -0.01 -0.00 36 1 0.01 -0.01 -0.02 0.01 -0.01 0.02 -0.01 -0.00 0.02 37 1 0.00 -0.00 -0.01 -0.15 0.59 0.55 0.00 -0.04 -0.03 38 1 0.00 0.00 -0.00 -0.10 -0.09 0.33 -0.08 0.02 0.33 39 1 0.00 -0.00 -0.00 0.00 -0.04 0.02 0.10 -0.28 -0.33 40 1 0.00 -0.00 0.00 -0.07 0.04 0.26 -0.12 -0.04 0.50 41 1 0.00 -0.00 -0.00 -0.01 0.15 0.02 0.14 -0.44 -0.42 42 1 0.07 0.02 0.14 -0.02 0.00 -0.02 0.00 -0.00 -0.00 43 1 -0.23 0.00 0.19 -0.03 0.02 0.05 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1181.2684 1183.6250 1190.3499 Red. masses -- 1.6366 1.9050 1.9941 Frc consts -- 1.3455 1.5724 1.6648 IR Inten -- 115.5537 17.0907 232.1587 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.01 0.01 0.01 0.00 0.00 0.01 0.03 0.02 0.03 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.04 4 8 -0.00 0.06 0.01 -0.00 0.02 0.00 0.00 -0.03 -0.00 5 1 0.05 -0.16 -0.03 0.02 -0.05 -0.01 -0.03 0.15 -0.05 6 7 -0.00 0.03 0.02 0.01 -0.09 -0.01 0.00 0.00 -0.00 7 7 -0.00 -0.04 0.03 0.00 0.00 -0.02 -0.00 0.01 -0.01 8 7 -0.00 0.09 -0.03 0.01 0.01 -0.07 0.00 -0.02 0.02 9 7 -0.00 0.02 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.01 -0.05 0.05 0.01 0.16 -0.07 0.00 -0.01 -0.00 12 6 0.01 -0.05 -0.03 -0.01 -0.15 0.07 -0.00 0.03 -0.00 13 6 0.02 0.02 -0.01 0.00 0.02 0.05 -0.01 -0.01 -0.01 14 6 0.02 -0.11 -0.08 0.01 -0.03 -0.03 0.02 0.05 0.04 15 6 -0.03 0.00 -0.02 -0.01 0.00 -0.01 -0.03 -0.01 -0.04 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.02 17 6 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 -0.05 -0.04 -0.06 18 6 -0.00 0.01 -0.00 0.00 0.00 0.00 0.04 -0.00 0.04 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.03 -0.01 20 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.15 -0.10 -0.14 21 6 -0.01 0.06 0.03 -0.00 0.02 0.01 -0.00 -0.01 0.01 22 6 0.00 -0.04 0.01 0.00 -0.01 0.00 -0.00 -0.01 0.01 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 25 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.01 -0.10 0.04 -0.05 0.64 0.14 0.01 -0.05 -0.03 33 1 0.07 -0.28 -0.40 -0.10 0.15 0.57 -0.01 0.05 0.03 34 1 0.17 -0.00 0.25 0.07 -0.00 0.11 0.36 0.02 0.51 35 1 0.04 0.12 0.04 0.03 0.07 0.03 0.23 0.53 0.24 36 1 -0.02 0.04 0.24 -0.01 0.01 0.08 0.06 0.02 -0.23 37 1 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 -0.01 0.00 0.03 38 1 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.04 39 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.02 40 1 -0.00 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 -0.01 41 1 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 42 1 -0.36 0.06 0.44 -0.19 0.04 0.26 0.07 -0.02 -0.14 43 1 0.25 -0.09 -0.30 0.05 -0.01 -0.02 -0.08 -0.00 0.07 79 80 81 A A A Frequencies -- 1210.8845 1219.7193 1244.0322 Red. masses -- 1.2047 1.4939 3.3504 Frc consts -- 1.0407 1.3094 3.0550 IR Inten -- 7.8326 5.0279 91.1845 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 2 9 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.01 3 9 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.02 0.00 5 1 -0.00 0.01 -0.00 -0.02 0.17 -0.06 0.01 -0.03 0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 7 7 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.02 8 7 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.02 -0.01 9 7 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 10 7 -0.01 0.01 0.03 0.00 -0.00 -0.00 0.03 -0.04 -0.11 11 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 12 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 14 6 0.00 -0.00 -0.01 0.01 -0.02 0.02 0.00 -0.04 -0.03 15 6 -0.00 -0.00 -0.00 -0.06 -0.03 -0.07 0.01 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.03 0.00 -0.03 -0.01 -0.02 -0.01 18 6 0.00 0.00 0.00 -0.05 0.02 -0.06 -0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 0.06 0.06 0.05 -0.01 0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.06 -0.07 0.07 0.01 0.01 0.00 21 6 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.02 0.02 22 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.03 23 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 0.05 0.06 24 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.01 25 6 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.02 -0.02 -0.08 26 6 0.01 0.02 -0.04 -0.00 -0.00 0.00 0.03 -0.10 -0.08 27 6 -0.01 0.03 0.02 -0.00 -0.00 0.00 -0.02 0.02 0.09 28 6 0.02 -0.03 -0.08 -0.00 0.00 0.00 -0.09 0.12 0.31 29 6 -0.01 -0.02 0.03 -0.00 0.00 0.00 -0.02 0.03 0.08 30 6 0.00 -0.04 0.01 0.00 0.00 -0.00 0.03 0.02 -0.12 31 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.02 -0.05 32 1 0.00 -0.00 -0.00 0.01 -0.04 -0.03 0.02 -0.17 -0.08 33 1 -0.00 0.00 0.00 -0.01 0.05 0.06 -0.03 0.10 0.16 34 1 0.02 0.00 0.02 0.41 0.01 0.58 -0.01 -0.00 -0.01 35 1 0.00 0.01 0.00 -0.29 -0.52 -0.23 0.04 0.09 0.02 36 1 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.02 0.03 -0.07 37 1 -0.01 0.04 0.05 0.01 -0.02 -0.02 0.07 -0.18 -0.24 38 1 0.09 0.08 -0.40 -0.00 -0.00 0.01 0.13 -0.05 -0.50 39 1 -0.14 0.50 0.40 0.00 -0.01 -0.01 -0.02 -0.02 0.08 40 1 -0.11 -0.11 0.48 0.00 0.00 -0.00 0.01 0.07 -0.05 41 1 0.07 -0.28 -0.18 0.00 0.00 -0.00 0.13 -0.34 -0.42 42 1 0.00 0.00 -0.00 0.10 -0.01 -0.07 0.04 0.01 0.00 43 1 -0.01 -0.00 0.01 -0.04 0.01 0.05 -0.07 -0.01 0.04 82 83 84 A A A Frequencies -- 1247.2958 1256.4603 1257.9299 Red. masses -- 1.5737 1.8924 3.3660 Frc consts -- 1.4425 1.7602 3.1382 IR Inten -- 14.4103 102.6449 168.3043 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 2 9 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.07 0.07 0.08 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.03 -0.03 -0.03 4 8 0.01 -0.03 -0.00 -0.00 -0.01 -0.00 -0.01 0.03 0.00 5 1 -0.02 0.08 -0.01 0.00 -0.03 -0.00 0.03 -0.13 0.00 6 7 -0.01 -0.08 0.06 0.00 0.02 -0.01 -0.00 -0.05 0.02 7 7 0.02 -0.01 -0.08 -0.00 -0.01 0.02 0.01 0.02 -0.06 8 7 -0.01 0.04 0.06 0.01 0.01 -0.03 -0.02 -0.02 0.07 9 7 0.00 -0.01 -0.00 0.01 -0.03 -0.02 0.00 0.00 -0.00 10 7 0.01 -0.01 -0.02 0.00 -0.01 -0.02 -0.00 0.00 0.01 11 6 -0.00 0.03 0.01 -0.00 -0.01 0.00 0.00 0.02 -0.00 12 6 0.00 0.02 0.00 0.00 -0.02 -0.00 -0.00 0.05 0.01 13 6 0.01 -0.04 -0.03 -0.01 -0.00 0.01 0.00 0.01 -0.03 14 6 -0.01 0.07 0.03 -0.00 0.03 0.03 -0.02 -0.06 -0.02 15 6 -0.02 0.01 -0.02 0.01 -0.01 0.01 0.10 -0.06 0.10 16 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.04 -0.04 -0.04 17 6 0.02 0.03 0.02 -0.02 -0.02 -0.03 -0.13 -0.17 -0.15 18 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.07 -0.04 -0.07 19 6 0.01 -0.01 0.01 -0.00 0.02 -0.00 -0.03 0.12 -0.04 20 6 -0.02 -0.03 -0.02 0.01 -0.00 0.02 0.12 0.06 0.12 21 6 0.00 -0.03 -0.01 -0.00 -0.05 -0.00 0.00 0.01 -0.00 22 6 -0.00 0.02 -0.00 0.01 0.09 -0.04 0.00 0.01 -0.01 23 6 0.00 -0.01 -0.00 0.03 -0.08 -0.09 -0.00 0.02 0.01 24 6 0.00 0.00 -0.01 0.02 -0.02 -0.05 -0.00 -0.01 0.01 25 6 -0.00 0.01 0.01 -0.04 0.07 0.14 0.00 -0.01 -0.01 26 6 0.01 -0.02 -0.01 0.00 -0.01 -0.00 -0.00 0.01 0.01 27 6 -0.00 0.01 0.01 0.01 0.02 -0.03 0.00 -0.00 -0.00 28 6 -0.02 0.02 0.06 -0.02 0.01 0.06 0.00 -0.01 -0.02 29 6 -0.00 -0.00 0.01 0.01 -0.05 -0.01 0.00 0.00 -0.00 30 6 0.00 0.01 -0.01 -0.01 0.02 0.02 -0.00 -0.00 0.00 31 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 32 1 -0.08 0.60 0.28 0.02 -0.14 -0.06 -0.04 0.31 0.12 33 1 0.10 -0.32 -0.55 -0.02 0.05 0.11 0.04 -0.12 -0.25 34 1 0.01 0.01 0.01 0.04 -0.01 0.05 0.06 -0.06 0.08 35 1 -0.06 -0.16 -0.04 0.01 0.07 0.02 0.16 0.59 0.15 36 1 0.00 -0.02 -0.03 -0.08 -0.09 0.33 -0.05 -0.01 0.15 37 1 -0.02 0.04 0.07 -0.15 0.40 0.56 0.02 -0.04 -0.08 38 1 0.03 -0.00 -0.12 0.05 0.03 -0.25 -0.01 0.00 0.04 39 1 -0.00 -0.00 0.01 0.02 -0.01 -0.05 0.00 -0.01 -0.01 40 1 0.01 0.01 -0.06 0.08 -0.00 -0.30 -0.01 -0.00 0.03 41 1 0.03 -0.09 -0.09 0.06 -0.23 -0.17 -0.01 0.05 0.04 42 1 -0.05 -0.02 -0.08 -0.07 0.01 0.07 0.26 -0.03 -0.20 43 1 0.07 0.03 -0.02 0.08 -0.00 -0.06 -0.16 0.01 0.11 85 86 87 A A A Frequencies -- 1284.2022 1297.7147 1310.2280 Red. masses -- 3.5419 3.1516 1.6622 Frc consts -- 3.4415 3.1271 1.6812 IR Inten -- 203.8269 229.1113 65.9672 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.00 2 9 0.02 0.01 0.02 0.02 0.02 0.02 0.01 0.01 0.01 3 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 0.01 -0.06 -0.00 -0.05 -0.05 -0.01 0.06 -0.04 0.00 5 1 -0.04 0.14 -0.01 0.07 -0.60 -0.04 -0.11 0.69 0.04 6 7 -0.00 0.03 0.01 -0.00 0.03 0.00 -0.00 0.02 0.01 7 7 -0.01 -0.04 0.04 -0.00 -0.03 0.03 -0.00 -0.02 0.02 8 7 0.02 0.07 -0.08 0.02 0.06 -0.05 0.01 0.05 -0.06 9 7 0.02 -0.14 -0.07 -0.02 0.09 0.06 -0.00 0.01 0.01 10 7 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.02 0.02 -0.00 -0.01 0.01 -0.00 -0.02 0.02 12 6 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 -0.04 -0.01 13 6 -0.01 -0.04 0.03 -0.04 -0.03 0.02 0.02 -0.02 0.03 14 6 -0.03 0.18 0.03 0.06 0.25 0.11 -0.12 0.03 -0.04 15 6 0.03 -0.01 0.03 0.04 0.01 0.04 0.02 -0.00 0.02 16 6 -0.02 -0.00 -0.01 -0.03 -0.01 -0.04 0.00 -0.01 0.01 17 6 -0.03 -0.04 -0.04 -0.05 -0.06 -0.05 -0.01 -0.03 -0.02 18 6 -0.02 -0.00 -0.02 -0.01 0.01 -0.01 -0.03 -0.01 -0.03 19 6 0.00 0.03 0.00 0.01 0.05 0.00 0.01 0.02 0.01 20 6 0.02 -0.03 0.02 0.03 -0.06 0.03 0.03 0.02 0.03 21 6 -0.01 -0.14 0.02 0.03 -0.01 -0.11 0.01 0.04 0.04 22 6 -0.00 0.25 0.02 0.01 -0.11 -0.06 -0.01 -0.09 0.03 23 6 -0.03 -0.00 0.10 0.00 0.06 -0.01 0.01 -0.02 -0.02 24 6 -0.00 0.14 0.00 -0.01 -0.11 0.05 0.01 0.01 -0.02 25 6 0.02 0.04 -0.10 0.01 -0.09 0.00 -0.01 0.01 0.02 26 6 -0.00 -0.02 0.02 0.00 0.02 -0.02 0.00 -0.00 -0.00 27 6 -0.00 -0.03 0.01 -0.01 0.02 0.01 0.00 0.00 -0.00 28 6 0.01 0.01 -0.03 -0.00 -0.00 0.02 -0.00 -0.01 0.00 29 6 -0.01 0.01 0.02 0.00 0.02 -0.01 0.00 -0.01 -0.00 30 6 0.00 -0.04 -0.01 0.00 0.02 -0.02 -0.00 0.00 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.00 -0.09 -0.00 0.00 -0.08 -0.01 -0.01 0.01 0.04 33 1 0.00 -0.02 0.05 0.01 -0.01 0.05 -0.00 -0.03 0.00 34 1 0.01 -0.01 0.02 0.02 -0.01 0.01 -0.06 -0.01 -0.07 35 1 -0.02 0.03 0.01 -0.05 -0.11 -0.07 0.00 0.09 0.02 36 1 -0.08 -0.17 0.23 0.05 0.01 -0.36 0.15 0.11 -0.57 37 1 0.10 -0.37 -0.39 -0.01 0.09 0.03 -0.02 0.07 0.10 38 1 -0.07 -0.07 0.34 0.05 0.05 -0.23 -0.00 -0.00 0.00 39 1 -0.02 0.01 0.05 0.01 -0.03 -0.02 -0.00 0.01 0.00 40 1 -0.02 -0.00 0.08 -0.03 0.00 0.12 0.01 0.00 -0.05 41 1 0.01 -0.07 -0.03 -0.04 0.18 0.11 0.01 -0.04 -0.03 42 1 -0.30 0.02 0.17 -0.25 0.00 0.16 -0.09 0.01 0.02 43 1 0.27 0.04 -0.14 0.20 0.07 -0.10 0.19 0.04 -0.06 88 89 90 A A A Frequencies -- 1328.8611 1337.2804 1343.1243 Red. masses -- 1.5972 2.5991 2.1814 Frc consts -- 1.6618 2.7385 2.3185 IR Inten -- 62.4673 2.4760 80.3289 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.04 -0.02 -0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 5 1 -0.07 0.47 0.01 0.01 -0.05 -0.01 0.03 -0.17 -0.01 6 7 0.00 -0.01 0.00 0.00 0.16 -0.03 -0.00 -0.06 0.02 7 7 -0.00 -0.00 0.02 0.03 -0.03 -0.14 -0.01 0.00 0.06 8 7 0.00 0.01 0.01 0.01 -0.01 -0.10 -0.01 0.01 0.03 9 7 -0.01 0.03 0.01 0.01 -0.01 -0.05 0.03 -0.04 -0.11 10 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.02 -0.02 -0.03 -0.15 0.18 0.01 0.06 -0.07 12 6 0.00 -0.00 -0.00 -0.00 -0.03 0.01 0.00 0.01 -0.01 13 6 0.01 -0.00 0.00 0.03 0.00 0.03 0.01 -0.00 -0.02 14 6 -0.09 -0.03 0.04 0.02 -0.02 -0.00 0.05 0.02 -0.06 15 6 -0.01 -0.03 -0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 16 6 0.02 0.01 0.02 0.00 0.00 0.00 -0.01 -0.00 -0.01 17 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 18 6 0.00 -0.01 0.00 0.00 0.00 0.01 -0.00 0.01 0.00 19 6 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 -0.01 0.00 -0.01 -0.00 0.01 -0.00 0.01 -0.00 0.01 21 6 0.02 -0.02 -0.05 -0.01 -0.01 0.02 -0.03 -0.00 0.08 22 6 0.02 0.04 -0.08 -0.01 0.03 0.04 -0.03 0.04 0.13 23 6 -0.01 0.04 0.03 -0.00 0.01 0.00 0.00 -0.01 -0.01 24 6 -0.01 -0.06 0.04 0.00 -0.02 -0.01 0.01 0.00 -0.05 25 6 0.00 -0.10 0.02 -0.01 -0.02 0.04 -0.02 0.01 0.06 26 6 -0.00 0.01 -0.00 -0.01 -0.00 0.03 -0.02 -0.02 0.07 27 6 -0.01 0.02 0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.01 28 6 -0.00 0.03 0.00 0.00 0.05 -0.02 0.00 0.13 -0.05 29 6 0.01 0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.03 -0.01 30 6 0.01 -0.00 -0.02 0.00 -0.01 -0.01 0.01 -0.05 -0.02 31 6 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.01 32 1 0.01 -0.06 -0.06 -0.10 0.39 0.46 0.04 -0.14 -0.17 33 1 -0.00 -0.00 0.00 -0.04 0.09 0.19 0.02 -0.04 -0.10 34 1 -0.00 0.01 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.01 35 1 0.03 0.07 0.04 0.00 -0.01 -0.00 -0.01 -0.04 -0.03 36 1 -0.13 -0.08 0.47 0.00 -0.00 0.01 0.10 0.05 -0.35 37 1 0.00 0.01 -0.02 0.01 -0.00 -0.01 0.00 0.00 0.01 38 1 0.08 0.07 -0.36 0.06 0.04 -0.26 0.10 0.06 -0.44 39 1 0.05 -0.19 -0.15 0.05 -0.18 -0.15 0.10 -0.36 -0.29 40 1 -0.08 -0.04 0.31 -0.04 -0.05 0.19 -0.08 -0.10 0.35 41 1 -0.07 0.28 0.20 -0.04 0.14 0.11 -0.06 0.21 0.19 42 1 0.02 -0.00 -0.03 -0.06 0.03 0.01 -0.07 0.01 0.04 43 1 0.13 -0.02 -0.11 -0.33 0.02 0.35 -0.03 -0.01 0.00 91 92 93 A A A Frequencies -- 1365.4857 1374.8047 1389.0374 Red. masses -- 2.5331 2.4011 6.4721 Frc consts -- 2.7827 2.6739 7.3574 IR Inten -- 624.0738 35.2335 336.7160 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 3 9 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.02 -0.02 -0.02 4 8 -0.01 0.01 -0.00 -0.00 0.00 0.01 -0.03 0.02 -0.00 5 1 0.02 -0.12 0.01 0.01 -0.04 0.00 0.05 -0.32 -0.01 6 7 0.01 0.04 -0.05 0.01 0.03 -0.06 -0.01 -0.02 0.05 7 7 0.01 0.03 -0.05 0.01 0.03 -0.04 -0.01 -0.02 0.04 8 7 0.01 -0.04 0.04 0.01 -0.04 0.06 0.02 0.05 -0.08 9 7 -0.03 -0.03 0.13 0.03 -0.00 -0.11 -0.01 -0.08 0.05 10 7 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.01 -0.04 0.03 -0.00 -0.03 0.01 0.00 0.01 -0.00 12 6 -0.01 -0.01 0.04 -0.01 -0.01 0.05 0.01 -0.01 -0.03 13 6 -0.10 0.01 0.05 -0.11 0.01 0.05 -0.05 -0.01 0.05 14 6 0.02 -0.00 -0.01 0.01 0.00 -0.08 0.06 0.03 -0.02 15 6 -0.01 0.01 0.00 -0.00 0.02 0.00 -0.01 -0.20 0.01 16 6 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.06 -0.08 0.08 17 6 0.00 0.01 0.00 0.02 -0.04 0.02 -0.10 0.26 -0.11 18 6 -0.00 -0.00 -0.01 0.01 0.03 0.01 -0.01 -0.17 -0.02 19 6 0.00 -0.01 0.00 -0.02 0.01 -0.02 0.09 -0.05 0.10 20 6 0.00 -0.00 0.00 0.00 -0.05 0.00 -0.03 0.27 -0.06 21 6 0.00 0.01 -0.02 -0.01 -0.01 0.05 -0.03 -0.02 0.06 22 6 0.02 -0.05 -0.08 -0.02 0.05 0.08 0.01 0.02 -0.04 23 6 0.01 -0.07 -0.03 -0.01 0.04 0.03 0.00 -0.09 0.00 24 6 0.00 0.13 -0.01 0.00 -0.06 -0.01 0.00 0.20 -0.04 25 6 0.01 0.08 -0.07 -0.01 -0.09 0.07 -0.00 -0.17 0.05 26 6 -0.00 -0.04 0.03 0.01 0.03 -0.03 0.03 0.02 -0.11 27 6 -0.00 -0.06 0.02 -0.01 0.06 0.00 -0.03 0.13 0.09 28 6 -0.00 0.15 -0.04 0.00 -0.12 0.03 -0.00 -0.13 0.06 29 6 -0.01 -0.03 0.03 0.01 0.02 -0.05 0.03 0.04 -0.15 30 6 0.01 -0.08 -0.03 -0.01 0.07 0.03 -0.02 0.07 0.06 31 6 0.00 -0.02 0.01 -0.00 0.01 -0.00 0.00 0.01 -0.00 32 1 -0.03 0.10 0.09 -0.02 0.09 0.07 0.00 -0.00 -0.01 33 1 -0.01 0.01 0.08 -0.01 -0.00 0.07 0.02 -0.05 -0.10 34 1 -0.00 -0.00 0.00 -0.02 0.02 -0.01 0.16 -0.09 0.19 35 1 -0.00 0.02 0.01 0.01 0.01 -0.01 0.03 -0.03 0.05 36 1 0.01 0.01 -0.03 0.01 0.01 -0.07 0.09 0.01 -0.24 37 1 -0.04 0.06 0.16 0.03 -0.06 -0.11 -0.02 -0.03 0.10 38 1 0.00 -0.04 -0.02 0.02 0.04 -0.07 0.02 0.02 -0.10 39 1 0.03 -0.18 -0.07 -0.00 0.07 -0.01 0.04 -0.14 -0.12 40 1 -0.06 -0.07 0.27 0.03 0.04 -0.12 -0.06 -0.03 0.24 41 1 -0.02 0.05 0.07 0.00 0.01 -0.02 -0.03 0.10 0.08 42 1 0.41 -0.09 -0.10 0.39 -0.09 -0.08 0.25 -0.05 -0.15 43 1 0.53 0.07 -0.43 0.61 0.07 -0.50 0.03 0.12 0.10 94 95 96 A A A Frequencies -- 1394.3152 1395.5543 1428.7486 Red. masses -- 6.5876 2.7288 3.9067 Frc consts -- 7.5457 3.1312 4.6986 IR Inten -- 723.2051 46.1173 68.4927 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.01 -0.00 0.01 0.00 0.01 -0.02 0.01 -0.03 3 9 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.02 -0.01 4 8 0.00 0.01 0.01 0.01 -0.02 -0.00 -0.01 -0.00 -0.00 5 1 0.00 0.01 0.03 -0.02 0.09 0.01 0.01 -0.14 0.02 6 7 -0.01 -0.02 0.04 0.03 0.04 -0.13 -0.00 -0.00 0.01 7 7 -0.00 -0.01 0.02 0.01 0.06 -0.07 0.00 -0.01 -0.01 8 7 -0.00 0.00 -0.04 -0.05 -0.10 0.20 -0.00 -0.01 0.01 9 7 -0.03 -0.10 0.12 -0.00 -0.02 0.02 0.00 -0.00 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 0.02 -0.00 0.00 -0.03 -0.01 -0.00 0.01 0.01 12 6 0.01 0.02 -0.03 -0.02 0.01 0.09 0.00 0.01 -0.02 13 6 0.04 0.01 -0.01 0.10 0.01 -0.13 -0.00 -0.01 -0.01 14 6 0.02 -0.07 0.01 -0.02 0.05 0.01 0.06 0.03 0.03 15 6 0.01 0.23 -0.01 0.01 -0.00 0.01 -0.18 -0.05 -0.18 16 6 -0.08 0.04 -0.10 0.01 -0.02 0.01 0.11 0.12 0.13 17 6 0.09 -0.21 0.10 -0.03 0.02 -0.04 0.10 -0.05 0.10 18 6 0.01 0.15 0.01 -0.01 -0.02 -0.02 -0.15 -0.17 -0.16 19 6 -0.06 0.02 -0.07 0.03 -0.00 0.04 0.09 0.13 0.09 20 6 0.04 -0.22 0.07 -0.00 0.04 -0.01 0.04 -0.08 0.06 21 6 -0.02 0.00 0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.01 22 6 0.02 -0.00 -0.08 -0.00 -0.01 -0.00 -0.01 -0.00 0.02 23 6 0.01 -0.13 -0.02 0.00 -0.03 -0.00 0.00 -0.00 -0.00 24 6 0.00 0.29 -0.05 0.00 0.05 -0.01 -0.00 0.01 0.00 25 6 0.00 -0.16 0.03 0.00 -0.03 0.01 0.00 -0.00 0.00 26 6 0.03 0.01 -0.13 0.01 0.00 -0.02 0.00 -0.00 -0.00 27 6 -0.04 0.12 0.12 -0.01 0.02 0.02 -0.00 0.00 0.00 28 6 -0.01 -0.10 0.05 -0.00 -0.02 0.01 -0.00 -0.00 0.00 29 6 0.04 0.04 -0.17 0.01 0.01 -0.03 0.00 0.00 -0.00 30 6 -0.02 0.06 0.06 -0.00 0.01 0.01 -0.00 0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.01 -0.02 -0.02 -0.00 0.01 0.00 0.00 -0.02 -0.00 33 1 0.01 0.01 -0.06 -0.04 0.05 0.18 -0.00 0.03 0.01 34 1 -0.13 0.05 -0.14 -0.01 -0.03 -0.02 -0.28 0.17 -0.37 35 1 -0.07 0.02 -0.03 -0.03 -0.03 -0.01 0.09 0.63 0.20 36 1 0.02 0.02 -0.08 0.04 0.01 -0.12 0.01 0.00 -0.04 37 1 -0.05 -0.01 0.18 -0.01 -0.00 0.03 -0.00 -0.00 0.00 38 1 0.01 -0.01 -0.05 0.00 -0.00 -0.01 -0.00 -0.00 0.00 39 1 0.05 -0.21 -0.14 0.01 -0.04 -0.03 0.00 -0.01 -0.00 40 1 -0.09 -0.05 0.35 -0.02 -0.01 0.06 -0.00 -0.00 0.01 41 1 -0.03 0.09 0.09 -0.01 0.02 0.02 0.00 -0.00 -0.00 42 1 -0.07 0.04 -0.03 -0.66 0.11 0.47 -0.02 -0.03 0.13 43 1 -0.33 -0.04 0.26 -0.05 -0.23 -0.24 0.03 0.08 0.05 97 98 99 A A A Frequencies -- 1439.4349 1460.4425 1466.8482 Red. masses -- 4.2251 2.5849 3.3740 Frc consts -- 5.1578 3.2484 4.2773 IR Inten -- 22.6720 275.0721 199.5893 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.03 0.03 0.03 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 1 0.00 -0.03 -0.00 0.00 -0.02 0.03 -0.00 0.02 -0.00 6 7 0.04 0.06 -0.19 -0.01 -0.01 0.03 -0.00 0.00 0.00 7 7 -0.04 0.09 0.18 -0.00 0.01 0.00 0.00 -0.00 -0.00 8 7 0.00 0.16 -0.03 0.02 -0.04 -0.04 0.00 0.00 -0.00 9 7 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 6 0.05 -0.19 -0.19 -0.00 0.00 0.00 -0.00 0.00 0.00 12 6 -0.05 -0.10 0.27 -0.00 0.03 -0.01 0.00 -0.00 -0.00 13 6 0.02 -0.03 0.01 0.00 0.04 0.09 -0.00 0.00 0.02 14 6 0.01 -0.01 0.02 0.01 -0.03 -0.02 -0.01 0.00 0.01 15 6 -0.01 -0.01 -0.02 0.02 0.12 0.01 0.00 -0.01 0.00 16 6 0.00 0.01 0.00 0.06 -0.04 0.07 0.01 0.00 0.01 17 6 0.01 -0.01 0.01 -0.09 -0.09 -0.11 -0.01 -0.01 -0.01 18 6 -0.01 -0.01 -0.01 -0.04 0.03 -0.05 0.00 0.01 0.00 19 6 -0.00 0.01 -0.00 0.14 -0.01 0.15 0.01 0.00 0.01 20 6 0.01 -0.01 0.01 -0.09 -0.02 -0.10 -0.01 0.00 -0.01 21 6 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.04 22 6 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.02 0.04 23 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.06 0.01 24 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.13 0.01 25 6 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.12 -0.04 26 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.05 -0.08 -0.16 27 6 -0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.05 0.04 0.17 28 6 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 0.12 -0.06 29 6 0.00 0.00 -0.00 -0.00 0.01 0.01 0.05 -0.10 -0.15 30 6 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.06 0.07 0.20 31 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 32 1 -0.01 0.32 0.02 -0.01 0.04 0.02 -0.00 -0.00 0.00 33 1 0.05 -0.46 -0.24 0.01 0.01 -0.04 -0.00 0.00 0.01 34 1 -0.01 0.02 -0.01 -0.26 -0.03 -0.34 -0.03 0.00 -0.04 35 1 0.01 0.05 0.02 -0.15 -0.20 -0.13 -0.01 -0.03 -0.02 36 1 -0.01 -0.01 0.02 -0.02 -0.00 0.09 -0.03 0.00 0.09 37 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 0.00 -0.09 38 1 -0.00 -0.00 0.00 0.01 0.02 -0.03 -0.08 -0.19 0.38 39 1 -0.00 -0.00 0.00 -0.01 0.04 0.02 0.07 -0.41 -0.16 40 1 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.05 -0.21 0.28 41 1 -0.00 0.00 0.00 -0.01 0.04 0.02 0.08 -0.44 -0.18 42 1 0.05 0.02 -0.48 -0.17 0.15 -0.46 -0.02 0.02 -0.09 43 1 -0.26 -0.11 0.17 -0.09 -0.46 -0.29 0.01 -0.07 -0.06 100 101 102 A A A Frequencies -- 1473.5873 1500.5326 1507.8120 Red. masses -- 1.5411 4.4362 3.7280 Frc consts -- 1.9717 5.8851 4.9936 IR Inten -- 70.4165 254.1091 41.6911 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 2 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 -0.00 0.03 0.02 0.00 0.00 -0.00 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.02 0.00 0.00 -0.00 0.01 0.03 -0.07 7 7 -0.00 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.11 -0.11 8 7 -0.02 0.05 0.03 -0.00 0.02 0.01 -0.05 0.26 0.20 9 7 0.00 0.00 -0.00 0.05 0.05 -0.20 -0.00 -0.01 0.01 10 7 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 11 6 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.02 0.12 0.10 12 6 -0.00 -0.03 0.01 0.00 -0.02 -0.01 0.02 -0.21 -0.06 13 6 -0.02 -0.04 -0.09 -0.00 -0.00 0.00 0.01 -0.06 -0.02 14 6 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 15 6 0.02 0.06 0.01 0.01 0.00 0.01 -0.00 0.01 -0.00 16 6 0.03 -0.02 0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 17 6 -0.05 -0.05 -0.06 0.00 0.02 0.00 0.00 0.00 0.00 18 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 19 6 0.06 -0.01 0.07 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.06 -0.01 -0.06 0.01 -0.00 0.01 -0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 0.01 0.02 -0.03 0.00 0.01 -0.01 22 6 -0.00 0.00 0.00 -0.03 0.00 0.09 -0.01 -0.01 0.02 23 6 0.00 -0.00 -0.00 0.04 -0.15 -0.15 -0.00 0.00 0.01 24 6 -0.00 -0.00 0.00 -0.09 0.06 0.35 0.01 0.02 -0.03 25 6 0.00 0.00 -0.00 0.01 -0.01 -0.05 -0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 0.03 0.03 -0.13 -0.00 -0.00 0.01 27 6 -0.00 -0.00 0.00 0.00 -0.08 0.02 0.00 0.01 -0.00 28 6 -0.00 0.00 0.00 -0.03 0.05 0.09 0.00 -0.01 -0.00 29 6 0.00 -0.00 -0.00 0.01 0.06 -0.06 -0.00 -0.00 0.01 30 6 -0.00 -0.00 0.00 0.02 -0.10 -0.04 -0.00 0.01 -0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 0.01 -0.02 -0.02 0.00 -0.02 -0.01 0.03 -0.35 -0.09 33 1 -0.01 -0.03 0.03 -0.01 0.00 0.03 -0.07 -0.00 0.32 34 1 -0.12 -0.02 -0.16 0.03 -0.01 0.04 -0.00 -0.00 -0.00 35 1 -0.07 -0.13 -0.07 0.02 0.02 0.01 -0.00 0.01 0.00 36 1 -0.01 -0.00 0.07 -0.02 0.02 0.06 -0.01 0.01 0.04 37 1 -0.00 0.00 0.00 -0.11 0.22 0.38 0.01 -0.02 -0.02 38 1 -0.00 -0.00 0.01 -0.09 -0.04 0.36 0.01 0.01 -0.04 39 1 -0.00 -0.00 0.00 -0.08 0.20 0.26 0.01 -0.01 -0.02 40 1 -0.00 -0.00 0.01 -0.09 -0.01 0.36 0.01 0.01 -0.03 41 1 0.00 -0.00 -0.00 -0.06 0.20 0.20 0.00 -0.00 -0.01 42 1 0.37 -0.21 0.46 0.02 -0.00 -0.06 0.09 0.01 -0.68 43 1 0.11 0.58 0.38 -0.00 -0.01 -0.01 -0.15 -0.20 -0.02 103 104 105 A A A Frequencies -- 1567.5407 1583.9251 1587.8854 Red. masses -- 3.5259 6.3613 6.7931 Frc consts -- 5.1045 9.4030 10.0915 IR Inten -- 52.5414 305.2037 1295.7102 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.01 -0.02 -0.01 3 9 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 -0.00 4 8 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 5 1 0.00 -0.02 0.00 -0.01 0.04 -0.01 0.00 -0.00 0.01 6 7 0.00 -0.00 -0.01 -0.02 0.03 0.07 0.02 -0.04 -0.11 7 7 0.00 -0.01 -0.01 -0.01 0.05 0.04 0.01 -0.07 -0.06 8 7 -0.00 0.01 0.00 -0.01 0.01 0.04 0.01 -0.01 -0.08 9 7 -0.01 0.01 0.04 -0.01 -0.04 0.03 0.01 0.06 -0.03 10 7 0.01 -0.01 -0.03 0.00 -0.01 -0.01 -0.00 0.00 0.01 11 6 -0.00 0.02 0.01 0.02 -0.10 -0.08 -0.03 0.14 0.11 12 6 -0.00 -0.00 0.01 0.02 -0.03 -0.11 -0.04 0.06 0.18 13 6 0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.01 14 6 0.02 -0.00 -0.03 -0.03 -0.02 0.03 0.02 -0.04 -0.06 15 6 -0.02 -0.04 -0.02 0.09 0.23 0.08 0.08 0.26 0.07 16 6 0.01 0.02 0.01 -0.05 -0.13 -0.05 -0.07 -0.12 -0.08 17 6 0.01 -0.05 0.01 -0.01 0.26 -0.02 0.02 0.23 0.00 18 6 0.00 0.04 0.00 -0.04 -0.22 -0.05 -0.06 -0.22 -0.07 19 6 0.01 -0.01 0.01 0.01 0.07 0.01 0.04 0.07 0.04 20 6 -0.00 0.03 -0.01 0.00 -0.19 0.03 -0.01 -0.17 0.01 21 6 -0.05 -0.05 0.14 0.06 0.07 -0.20 -0.08 -0.07 0.22 22 6 0.04 0.05 -0.14 -0.06 -0.06 0.20 0.07 0.08 -0.22 23 6 -0.01 0.07 0.05 -0.01 0.03 0.03 -0.01 0.03 0.02 24 6 0.03 -0.10 -0.12 0.05 0.01 -0.17 -0.03 -0.10 0.11 25 6 -0.05 0.08 0.17 -0.03 0.07 0.11 0.01 -0.05 -0.04 26 6 0.02 0.06 -0.11 0.00 0.02 -0.02 0.01 0.00 -0.02 27 6 0.02 -0.12 -0.06 0.01 -0.04 -0.04 -0.01 -0.00 0.03 28 6 -0.04 0.05 0.14 -0.02 -0.02 0.09 0.01 0.05 -0.06 29 6 0.03 0.05 -0.13 0.02 0.05 -0.10 -0.01 -0.04 0.07 30 6 0.02 -0.11 -0.03 0.01 -0.08 -0.01 -0.01 0.05 0.01 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.00 -0.04 -0.01 -0.02 0.23 0.07 0.03 -0.33 -0.10 33 1 0.00 -0.02 -0.01 -0.03 0.14 0.15 0.05 -0.22 -0.24 34 1 -0.02 0.03 -0.03 0.08 -0.15 0.13 0.08 -0.14 0.14 35 1 -0.02 -0.03 -0.03 0.09 0.18 0.15 0.06 0.20 0.16 36 1 0.07 -0.02 -0.20 -0.11 0.03 0.31 0.08 -0.03 -0.25 37 1 0.03 -0.06 -0.13 0.03 -0.08 -0.14 -0.01 0.04 0.04 38 1 -0.11 -0.02 0.45 -0.04 -0.01 0.16 0.00 -0.00 -0.02 39 1 -0.09 0.28 0.28 -0.04 0.14 0.10 0.01 -0.07 -0.02 40 1 -0.10 -0.03 0.41 -0.06 -0.01 0.23 0.03 -0.01 -0.13 41 1 -0.09 0.25 0.28 -0.05 0.13 0.16 0.03 -0.08 -0.10 42 1 -0.02 0.01 -0.01 0.06 -0.01 -0.00 0.04 -0.02 0.04 43 1 -0.02 -0.01 0.01 0.04 0.02 -0.03 -0.06 0.05 0.11 106 107 108 A A A Frequencies -- 1591.2003 1635.5204 1649.7309 Red. masses -- 5.1679 7.1526 7.8435 Frc consts -- 7.7094 11.2726 12.5772 IR Inten -- 77.4281 1.2299 133.2250 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.02 3 9 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 4 8 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.03 0.03 6 7 0.04 -0.07 -0.16 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.02 -0.10 -0.08 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.03 -0.04 -0.14 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.04 0.02 -0.00 0.04 -0.00 0.00 0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.04 0.21 0.16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.06 0.10 0.27 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 -0.01 -0.00 0.04 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 -0.03 0.02 0.05 0.01 -0.00 -0.01 0.02 -0.00 -0.02 15 6 -0.01 -0.04 -0.01 0.01 0.01 0.01 -0.13 0.06 -0.13 16 6 0.02 0.01 0.02 -0.01 -0.00 -0.02 0.28 -0.08 0.33 17 6 -0.01 -0.02 -0.01 0.01 -0.00 0.01 -0.22 0.16 -0.26 18 6 0.02 0.03 0.02 -0.01 -0.01 -0.01 0.14 0.05 0.14 19 6 -0.02 -0.01 -0.02 0.01 0.00 0.01 -0.22 0.04 -0.24 20 6 0.01 0.01 0.00 -0.01 0.00 -0.01 0.13 -0.21 0.17 21 6 0.07 0.06 -0.20 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 -0.06 -0.06 0.19 0.02 0.01 -0.07 0.01 0.01 -0.04 23 6 0.00 -0.00 -0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 24 6 0.03 0.05 -0.10 -0.01 -0.09 0.07 -0.00 -0.00 0.02 25 6 -0.01 0.04 0.04 0.01 0.37 -0.16 0.00 0.01 -0.01 26 6 -0.00 -0.00 0.01 -0.03 -0.19 0.17 -0.00 -0.01 0.00 27 6 0.01 -0.00 -0.02 -0.03 0.27 0.05 -0.00 0.01 0.00 28 6 -0.01 -0.03 0.05 0.00 -0.34 0.09 0.00 -0.01 0.00 29 6 0.01 0.03 -0.06 0.02 0.16 -0.14 -0.00 0.00 -0.00 30 6 0.00 -0.04 -0.01 0.02 -0.24 -0.02 0.00 -0.01 -0.00 31 6 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 0.00 -0.00 32 1 0.05 -0.48 -0.14 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.08 -0.33 -0.38 -0.00 0.00 0.00 -0.00 0.01 0.01 34 1 -0.02 0.02 -0.03 0.01 -0.00 0.02 -0.34 -0.06 -0.42 35 1 0.00 -0.04 -0.02 0.00 0.02 0.00 0.01 -0.26 0.04 36 1 -0.08 0.02 0.25 0.03 -0.01 -0.08 0.02 0.01 -0.11 37 1 0.01 -0.04 -0.06 -0.01 0.07 0.06 -0.00 0.01 0.02 38 1 -0.01 -0.00 0.03 0.09 -0.13 -0.34 0.00 -0.01 -0.01 39 1 -0.01 0.06 0.02 0.10 -0.17 -0.33 0.00 -0.01 -0.01 40 1 -0.03 0.00 0.12 -0.07 0.12 0.22 -0.00 0.00 0.00 41 1 -0.03 0.06 0.09 -0.07 0.07 0.25 -0.00 0.00 0.01 42 1 0.01 -0.01 0.07 0.00 0.00 -0.00 -0.04 0.01 -0.02 43 1 -0.00 0.06 0.09 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 109 110 111 A A A Frequencies -- 1687.4082 2372.4929 3129.2681 Red. masses -- 6.1768 12.6795 1.0650 Frc consts -- 10.3622 42.0497 6.1447 IR Inten -- 26.8927 226.0433 8.8141 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.01 -0.02 0.15 -0.20 -0.53 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.01 -0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.01 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.06 -0.06 -0.20 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.08 0.02 0.31 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.16 -0.24 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.05 0.06 0.17 0.03 -0.04 -0.11 -0.00 0.00 0.00 29 6 0.08 -0.02 -0.30 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.08 0.17 0.25 -0.00 0.00 0.01 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.21 0.27 0.73 0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 37 1 -0.01 0.02 0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.08 0.14 -0.35 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.06 0.31 0.13 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.07 -0.15 0.32 0.00 -0.01 0.00 0.00 -0.00 -0.00 41 1 0.06 -0.33 -0.13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.09 0.41 0.05 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.48 -0.51 0.56 112 113 114 A A A Frequencies -- 3165.3384 3222.9125 3240.1409 Red. masses -- 1.0884 1.1032 1.0890 Frc consts -- 6.4249 6.7517 6.7362 IR Inten -- 329.6596 1.5675 4.8508 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.09 0.01 -0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.05 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.07 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.04 -0.04 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 35 1 0.65 -0.46 0.60 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 -0.00 -0.04 -0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.03 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.09 0.75 0.10 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.09 -0.40 0.46 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.14 0.02 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.06 0.07 42 1 -0.00 -0.00 -0.00 0.21 0.87 0.12 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.22 0.23 -0.26 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3243.4762 3249.3754 3250.3716 Red. masses -- 1.0898 1.0916 1.0892 Frc consts -- 6.7549 6.7906 6.7800 IR Inten -- 0.8224 9.8236 21.8692 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 6 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.09 -0.00 -0.00 -0.01 -0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.08 -0.01 22 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 0.01 -0.07 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 0.01 0.03 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 0.00 0.00 0.02 0.99 0.02 0.00 0.14 0.00 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.14 -0.02 0.01 0.98 0.11 37 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 38 1 0.01 -0.13 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 1 0.02 0.07 -0.08 -0.00 -0.00 0.00 0.00 0.01 -0.01 40 1 -0.09 0.81 0.12 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 1 -0.08 -0.34 0.40 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.03 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 118 119 120 A A A Frequencies -- 3253.7726 3256.9251 3289.6090 Red. masses -- 1.0965 1.0962 1.0977 Frc consts -- 6.8398 6.8513 6.9988 IR Inten -- 9.0804 4.2969 5.5283 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.04 -0.08 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.01 -0.05 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 27 6 -0.01 -0.04 0.05 -0.00 -0.01 0.01 -0.00 -0.00 0.00 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 0.00 -0.01 -0.00 -0.01 0.05 0.01 -0.00 0.00 0.00 30 6 -0.00 -0.01 0.01 0.01 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.17 -0.42 0.88 33 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.08 0.05 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 1 -0.01 -0.04 0.03 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 -0.07 0.60 0.09 -0.01 0.12 0.02 -0.00 0.00 0.00 39 1 0.11 0.49 -0.57 0.02 0.10 -0.11 0.00 0.00 -0.00 40 1 -0.01 0.10 0.02 0.06 -0.52 -0.08 0.00 -0.00 -0.00 41 1 0.02 0.10 -0.12 -0.12 -0.53 0.62 -0.00 -0.00 0.00 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3295.6992 3311.0028 3831.6397 Red. masses -- 1.0945 1.1007 1.0664 Frc consts -- 7.0041 7.1095 9.2240 IR Inten -- 48.7834 2.3868 64.1120 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.97 0.21 0.08 6 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.05 -0.00 0.00 0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.02 -0.04 0.08 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.08 0.84 -0.52 -0.00 0.00 0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.14 0.81 -0.56 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.07 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5697.34610******************** X -0.20918 -0.67847 0.70422 Y 0.01615 0.71766 0.69621 Z 0.97774 -0.15700 0.13916 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01520 0.00281 0.00266 Rotational constants (GHZ): 0.31677 0.05851 0.05538 Zero-point vibrational energy 804266.1 (Joules/Mol) 192.22420 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.59 25.48 41.36 44.13 63.37 (Kelvin) 64.77 85.40 91.79 123.90 149.92 183.63 199.77 222.97 237.74 251.80 273.30 318.72 344.81 397.17 411.91 424.40 449.81 497.02 522.27 548.85 569.05 578.18 584.29 638.43 650.40 665.06 699.17 716.08 771.63 785.12 806.84 818.74 823.40 839.21 859.40 872.26 915.90 948.13 965.89 971.11 977.00 1006.73 1012.96 1076.46 1081.21 1117.37 1140.34 1172.02 1181.38 1212.25 1225.35 1247.85 1256.38 1258.18 1272.88 1304.98 1314.10 1319.53 1353.61 1375.96 1410.58 1417.70 1445.89 1456.22 1488.80 1493.84 1511.34 1522.44 1588.38 1656.24 1699.58 1702.97 1712.65 1742.19 1754.90 1789.88 1794.58 1807.77 1809.88 1847.68 1867.12 1885.13 1911.93 1924.05 1932.46 1964.63 1978.04 1998.52 2006.11 2007.89 2055.65 2071.03 2101.25 2110.47 2120.16 2158.93 2169.41 2255.34 2278.91 2284.61 2289.38 2353.15 2373.59 2427.80 3413.49 4502.32 4554.22 4637.05 4661.84 4666.64 4675.13 4676.56 4681.45 4685.99 4733.01 4741.78 4763.79 5512.87 Zero-point correction= 0.306329 (Hartree/Particle) Thermal correction to Energy= 0.331292 Thermal correction to Enthalpy= 0.332237 Thermal correction to Gibbs Free Energy= 0.247137 Sum of electronic and zero-point Energies= -1752.797015 Sum of electronic and thermal Energies= -1752.772051 Sum of electronic and thermal Enthalpies= -1752.771107 Sum of electronic and thermal Free Energies= -1752.856207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.889 95.069 179.108 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.991 Vibrational 206.112 89.108 98.113 Vibration 1 0.593 1.987 7.611 Vibration 2 0.593 1.986 6.876 Vibration 3 0.593 1.984 5.914 Vibration 4 0.594 1.984 5.785 Vibration 5 0.595 1.980 5.068 Vibration 6 0.595 1.979 5.025 Vibration 7 0.597 1.974 4.478 Vibration 8 0.597 1.972 4.336 Vibration 9 0.601 1.959 3.746 Vibration 10 0.605 1.946 3.374 Vibration 11 0.611 1.926 2.981 Vibration 12 0.614 1.914 2.820 Vibration 13 0.620 1.897 2.610 Vibration 14 0.624 1.885 2.489 Vibration 15 0.627 1.873 2.381 Vibration 16 0.633 1.854 2.228 Vibration 17 0.648 1.808 1.947 Vibration 18 0.657 1.780 1.805 Vibration 19 0.678 1.718 1.558 Vibration 20 0.684 1.699 1.496 Vibration 21 0.689 1.683 1.445 Vibration 22 0.701 1.650 1.348 Vibration 23 0.724 1.585 1.187 Vibration 24 0.737 1.548 1.109 Vibration 25 0.751 1.510 1.033 Vibration 26 0.762 1.480 0.979 Vibration 27 0.767 1.466 0.956 Vibration 28 0.771 1.457 0.940 Vibration 29 0.803 1.375 0.815 Vibration 30 0.811 1.356 0.790 Vibration 31 0.820 1.334 0.760 Vibration 32 0.842 1.281 0.694 Vibration 33 0.853 1.255 0.664 Vibration 34 0.891 1.170 0.573 Vibration 35 0.901 1.149 0.553 Vibration 36 0.916 1.116 0.522 Vibration 37 0.925 1.098 0.506 Vibration 38 0.928 1.091 0.500 Vibration 39 0.940 1.067 0.479 Vibration 40 0.955 1.038 0.454 Vibration 41 0.965 1.019 0.439 Q Log10(Q) Ln(Q) Total Bot 0.211372-113 -113.674953 -261.746252 Total V=0 0.168412D+28 27.226373 62.691040 Vib (Bot) 0.229742-129 -129.638759 -298.504274 Vib (Bot) 1 0.169443D+02 1.229025 2.829934 Vib (Bot) 2 0.116971D+02 1.068077 2.459338 Vib (Bot) 3 0.720298D+01 0.857512 1.974495 Vib (Bot) 4 0.674971D+01 0.829285 1.909500 Vib (Bot) 5 0.469579D+01 0.671709 1.546667 Vib (Bot) 6 0.459412D+01 0.662203 1.524778 Vib (Bot) 7 0.347917D+01 0.541476 1.246794 Vib (Bot) 8 0.323543D+01 0.509933 1.174163 Vib (Bot) 9 0.238910D+01 0.378234 0.870915 Vib (Bot) 10 0.196787D+01 0.293996 0.676951 Vib (Bot) 11 0.159825D+01 0.203644 0.468907 Vib (Bot) 12 0.146490D+01 0.165808 0.381788 Vib (Bot) 13 0.130654D+01 0.116122 0.267380 Vib (Bot) 14 0.122146D+01 0.086879 0.200047 Vib (Bot) 15 0.114959D+01 0.060543 0.139406 Vib (Bot) 16 0.105366D+01 0.022700 0.052268 Vib (Bot) 17 0.892355D+00 -0.049462 -0.113891 Vib (Bot) 18 0.818311D+00 -0.087082 -0.200513 Vib (Bot) 19 0.697919D+00 -0.156195 -0.359652 Vib (Bot) 20 0.669315D+00 -0.174369 -0.401500 Vib (Bot) 21 0.646543D+00 -0.189403 -0.436116 Vib (Bot) 22 0.603905D+00 -0.219031 -0.504338 Vib (Bot) 23 0.535663D+00 -0.271109 -0.624250 Vib (Bot) 24 0.503930D+00 -0.297630 -0.685317 Vib (Bot) 25 0.473482D+00 -0.324697 -0.747641 Vib (Bot) 26 0.452130D+00 -0.344737 -0.793786 Vib (Bot) 27 0.442928D+00 -0.353667 -0.814348 Vib (Bot) 28 0.436923D+00 -0.359595 -0.827998 Vib (Bot) 29 0.388429D+00 -0.410689 -0.945646 Vib (Bot) 30 0.378724D+00 -0.421678 -0.970948 Vib (Bot) 31 0.367281D+00 -0.435002 -1.001629 Vib (Bot) 32 0.342402D+00 -0.465464 -1.071770 Vib (Bot) 33 0.330899D+00 -0.480305 -1.105944 Vib (Bot) 34 0.296445D+00 -0.528057 -1.215895 Vib (Bot) 35 0.288779D+00 -0.539434 -1.242093 Vib (Bot) 36 0.276944D+00 -0.557609 -1.283941 Vib (Bot) 37 0.270714D+00 -0.567490 -1.306694 Vib (Bot) 38 0.268321D+00 -0.571345 -1.315571 Vib (Bot) 39 0.260392D+00 -0.584373 -1.345569 Vib (Bot) 40 0.250676D+00 -0.600887 -1.383594 Vib (Bot) 41 0.244713D+00 -0.611343 -1.407670 Vib (V=0) 0.183049D+12 11.262567 25.933018 Vib (V=0) 1 0.174517D+02 1.241838 2.859438 Vib (V=0) 2 0.122077D+02 1.086635 2.502070 Vib (V=0) 3 0.772031D+01 0.887635 2.043855 Vib (V=0) 4 0.726821D+01 0.861427 1.983510 Vib (V=0) 5 0.522234D+01 0.717865 1.652945 Vib (V=0) 6 0.512125D+01 0.709376 1.633399 Vib (V=0) 7 0.401492D+01 0.603677 1.390017 Vib (V=0) 8 0.377384D+01 0.576784 1.328093 Vib (V=0) 9 0.294086D+01 0.468474 1.078701 Vib (V=0) 10 0.253040D+01 0.403188 0.928376 Vib (V=0) 11 0.217463D+01 0.337386 0.776859 Vib (V=0) 12 0.204788D+01 0.311305 0.716806 Vib (V=0) 13 0.189894D+01 0.278512 0.641297 Vib (V=0) 14 0.181984D+01 0.260032 0.598746 Vib (V=0) 15 0.175362D+01 0.243935 0.561681 Vib (V=0) 16 0.166627D+01 0.221746 0.510590 Vib (V=0) 17 0.152289D+01 0.182668 0.420608 Vib (V=0) 18 0.145897D+01 0.164048 0.377734 Vib (V=0) 19 0.135854D+01 0.133072 0.306411 Vib (V=0) 20 0.133545D+01 0.125629 0.289271 Vib (V=0) 21 0.131732D+01 0.119692 0.275602 Vib (V=0) 22 0.128403D+01 0.108575 0.250003 Vib (V=0) 23 0.123276D+01 0.090878 0.209254 Vib (V=0) 24 0.120989D+01 0.082746 0.190531 Vib (V=0) 25 0.118861D+01 0.075040 0.172785 Vib (V=0) 26 0.117411D+01 0.069708 0.160508 Vib (V=0) 27 0.116797D+01 0.067432 0.155268 Vib (V=0) 28 0.116400D+01 0.065955 0.151866 Vib (V=0) 29 0.113315D+01 0.054287 0.125000 Vib (V=0) 30 0.112724D+01 0.052017 0.119773 Vib (V=0) 31 0.112040D+01 0.049373 0.113685 Vib (V=0) 32 0.110600D+01 0.043756 0.100752 Vib (V=0) 33 0.109958D+01 0.041226 0.094927 Vib (V=0) 34 0.108127D+01 0.033936 0.078140 Vib (V=0) 35 0.107740D+01 0.032378 0.074553 Vib (V=0) 36 0.107157D+01 0.030023 0.069129 Vib (V=0) 37 0.106858D+01 0.028808 0.066333 Vib (V=0) 38 0.106745D+01 0.028346 0.065270 Vib (V=0) 39 0.106374D+01 0.026836 0.061792 Vib (V=0) 40 0.105932D+01 0.025027 0.057627 Vib (V=0) 41 0.105667D+01 0.023940 0.055125 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.270897D+08 7.432804 17.114663 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000094 0.000000069 0.000000166 2 9 -0.000001531 -0.000000274 0.000000709 3 9 -0.000000428 -0.000000209 -0.000000413 4 8 -0.000000625 -0.000000177 -0.000000031 5 1 -0.000000647 -0.000000126 0.000000250 6 7 -0.000001564 -0.000000589 -0.000000720 7 7 -0.000001186 -0.000000492 -0.000000806 8 7 -0.000000981 -0.000000425 -0.000000706 9 7 0.000000523 0.000000156 0.000000058 10 7 0.000002612 0.000000837 0.000000518 11 6 -0.000001534 -0.000000606 -0.000000810 12 6 -0.000001211 -0.000000474 -0.000000634 13 6 -0.000000586 -0.000000296 -0.000000613 14 6 -0.000000517 -0.000000182 -0.000000196 15 6 -0.000000739 -0.000000219 0.000000016 16 6 -0.000001036 -0.000000225 0.000000286 17 6 -0.000001248 -0.000000260 0.000000450 18 6 -0.000001175 -0.000000264 0.000000330 19 6 -0.000000885 -0.000000201 0.000000058 20 6 -0.000000694 -0.000000232 -0.000000117 21 6 -0.000000113 -0.000000059 -0.000000116 22 6 0.000000167 0.000000058 0.000000013 23 6 0.000000556 0.000000205 0.000000262 24 6 0.000000741 0.000000256 0.000000200 25 6 0.000001146 0.000000376 0.000000273 26 6 0.000001392 0.000000472 0.000000403 27 6 0.000001766 0.000000616 0.000000465 28 6 0.000001903 0.000000616 0.000000404 29 6 0.000001656 0.000000505 0.000000293 30 6 0.000001281 0.000000406 0.000000212 31 6 0.000002311 0.000000719 0.000000413 32 1 -0.000001774 -0.000000687 -0.000000910 33 1 -0.000001104 -0.000000421 -0.000000544 34 1 -0.000001112 -0.000000227 0.000000378 35 1 -0.000001329 -0.000000258 0.000000498 36 1 -0.000000008 -0.000000055 -0.000000217 37 1 0.000000671 0.000000267 0.000000384 38 1 0.000001283 0.000000447 0.000000440 39 1 0.000001952 0.000000661 0.000000549 40 1 0.000001780 0.000000535 0.000000219 41 1 0.000001103 0.000000330 0.000000110 42 1 -0.000000482 -0.000000299 -0.000000779 43 1 -0.000000427 -0.000000275 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002612 RMS 0.000000788 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000045 RMS 0.000000006 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 --- 0.00071 0.00267 0.00322 0.00515 0.00630 Eigenvalues --- 0.00837 0.01046 0.01272 0.01546 0.01570 Eigenvalues --- 0.01632 0.01734 0.01754 0.01844 0.01859 Eigenvalues --- 0.02068 0.02170 0.02296 0.02338 0.02376 Eigenvalues --- 0.02454 0.02620 0.02677 0.02726 0.02745 Eigenvalues --- 0.02816 0.02862 0.03146 0.03358 0.03604 Eigenvalues --- 0.03770 0.04246 0.04330 0.04818 0.05180 Eigenvalues --- 0.05665 0.05905 0.06351 0.06594 0.07019 Eigenvalues --- 0.07390 0.08099 0.08278 0.09972 0.10655 Eigenvalues --- 0.10764 0.11127 0.11296 0.11438 0.11694 Eigenvalues --- 0.11874 0.11944 0.12016 0.12161 0.12756 Eigenvalues --- 0.14310 0.15029 0.15484 0.15909 0.16286 Eigenvalues --- 0.17759 0.17958 0.18204 0.18295 0.19032 Eigenvalues --- 0.19400 0.19574 0.19948 0.20732 0.21596 Eigenvalues --- 0.22643 0.23613 0.24045 0.24727 0.26138 Eigenvalues --- 0.27068 0.27841 0.28224 0.28420 0.30196 Eigenvalues --- 0.31020 0.31998 0.32014 0.34892 0.34950 Eigenvalues --- 0.35193 0.35683 0.36358 0.36703 0.36930 Eigenvalues --- 0.37065 0.37105 0.37448 0.37502 0.37531 Eigenvalues --- 0.37916 0.38010 0.38162 0.38448 0.38556 Eigenvalues --- 0.40086 0.40461 0.40731 0.41381 0.43536 Eigenvalues --- 0.43674 0.43698 0.44529 0.45056 0.46871 Eigenvalues --- 0.47749 0.47988 0.48524 0.49189 0.50876 Eigenvalues --- 0.52854 0.52948 0.53622 0.53835 0.54006 Eigenvalues --- 0.56802 0.62861 1.26933 Angle between quadratic step and forces= 79.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34335 -0.00000 0.00000 0.00000 0.00000 3.34335 R2 3.17571 -0.00000 0.00000 -0.00000 -0.00000 3.17571 R3 2.54587 0.00000 0.00000 0.00000 0.00000 2.54587 R4 2.59648 0.00000 0.00000 0.00000 0.00000 2.59648 R5 1.82652 -0.00000 0.00000 0.00000 0.00000 1.82652 R6 2.65754 -0.00000 0.00000 0.00000 0.00000 2.65754 R7 2.56696 0.00000 0.00000 -0.00000 -0.00000 2.56696 R8 2.49474 -0.00000 0.00000 0.00000 0.00000 2.49474 R9 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R10 2.49432 -0.00000 0.00000 -0.00000 -0.00000 2.49432 R11 2.54307 -0.00000 0.00000 0.00000 0.00000 2.54307 R12 2.72197 0.00000 0.00000 0.00000 0.00000 2.72197 R13 2.53623 -0.00000 0.00000 0.00000 0.00000 2.53623 R14 2.52402 -0.00000 0.00000 -0.00000 -0.00000 2.52402 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04429 -0.00000 0.00000 0.00000 0.00000 2.04429 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92608 -0.00000 0.00000 0.00000 0.00000 2.92608 R19 2.05568 -0.00000 0.00000 0.00000 0.00000 2.05568 R20 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R21 2.95060 -0.00000 0.00000 -0.00000 -0.00000 2.95060 R22 2.79280 -0.00000 0.00000 0.00000 0.00000 2.79280 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63744 0.00000 0.00000 -0.00000 -0.00000 2.63744 R25 2.62005 -0.00000 0.00000 0.00000 0.00000 2.62005 R26 2.04789 -0.00000 0.00000 -0.00000 -0.00000 2.04789 R27 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R28 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R29 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R30 2.58859 0.00000 0.00000 0.00000 0.00000 2.58859 R31 2.60872 -0.00000 0.00000 -0.00000 -0.00000 2.60872 R32 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R33 2.65805 0.00000 0.00000 0.00000 0.00000 2.65805 R34 2.04445 0.00000 0.00000 0.00000 0.00000 2.04445 R35 2.77887 0.00000 0.00000 -0.00000 -0.00000 2.77887 R36 2.64726 -0.00000 0.00000 0.00000 0.00000 2.64726 R37 2.64885 0.00000 0.00000 -0.00000 -0.00000 2.64885 R38 2.61846 -0.00000 0.00000 -0.00000 -0.00000 2.61846 R39 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64700 -0.00000 0.00000 -0.00000 -0.00000 2.64700 R41 2.04905 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R42 2.64870 -0.00000 0.00000 -0.00000 -0.00000 2.64870 R43 2.70163 -0.00000 0.00000 -0.00000 -0.00000 2.70163 R44 2.61633 -0.00000 0.00000 -0.00000 -0.00000 2.61633 R45 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55441 -0.00000 0.00000 -0.00000 -0.00000 1.55441 A2 1.90758 -0.00000 0.00000 -0.00000 -0.00000 1.90758 A3 1.78744 -0.00000 0.00000 -0.00000 -0.00000 1.78744 A4 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A5 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A6 2.11312 -0.00000 0.00000 -0.00000 -0.00000 2.11312 A7 2.25312 -0.00000 0.00000 0.00000 0.00000 2.25312 A8 1.95702 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A9 2.01029 0.00000 0.00000 0.00000 0.00000 2.01029 A10 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A11 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A12 1.92510 -0.00000 0.00000 -0.00000 -0.00000 1.92510 A13 2.21696 -0.00000 0.00000 0.00000 0.00000 2.21696 A14 2.14112 0.00000 0.00000 0.00000 0.00000 2.14112 A15 1.95332 -0.00000 0.00000 0.00000 0.00000 1.95332 A16 1.87901 -0.00000 0.00000 -0.00000 -0.00000 1.87901 A17 1.90905 -0.00000 0.00000 0.00000 0.00000 1.90905 A18 1.92259 0.00000 0.00000 -0.00000 -0.00000 1.92259 A19 1.88529 -0.00000 0.00000 0.00000 0.00000 1.88529 A20 1.91458 0.00000 0.00000 0.00000 0.00000 1.91458 A21 1.83684 -0.00000 0.00000 -0.00000 -0.00000 1.83684 A22 1.95725 -0.00000 0.00000 -0.00000 -0.00000 1.95725 A23 1.95677 0.00000 0.00000 -0.00000 -0.00000 1.95677 A24 1.93413 0.00000 0.00000 -0.00000 -0.00000 1.93413 A25 1.93467 -0.00000 0.00000 -0.00000 -0.00000 1.93467 A26 1.84631 -0.00000 0.00000 0.00000 0.00000 1.84631 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12934 -0.00000 0.00000 0.00000 0.00000 2.12934 A29 2.05944 0.00000 0.00000 -0.00000 -0.00000 2.05944 A30 2.07166 0.00000 0.00000 -0.00000 -0.00000 2.07166 A31 2.13933 -0.00000 0.00000 -0.00000 -0.00000 2.13933 A32 2.07076 0.00000 0.00000 0.00000 0.00000 2.07076 A33 2.06340 -0.00000 0.00000 -0.00000 -0.00000 2.06340 A34 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A35 2.12882 0.00000 0.00000 0.00000 0.00000 2.12882 A36 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A37 2.05835 -0.00000 0.00000 -0.00000 -0.00000 2.05835 A38 2.14097 -0.00000 0.00000 -0.00000 -0.00000 2.14097 A39 2.06458 -0.00000 0.00000 -0.00000 -0.00000 2.06458 A40 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 A41 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A42 2.15536 0.00000 0.00000 0.00000 0.00000 2.15536 A43 2.22794 -0.00000 0.00000 -0.00000 -0.00000 2.22794 A44 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 A45 2.01311 0.00000 0.00000 0.00000 0.00000 2.01311 A46 1.96805 0.00000 0.00000 0.00000 0.00000 1.96805 A47 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 A48 2.12348 0.00000 0.00000 0.00000 0.00000 2.12348 A49 1.95057 -0.00000 0.00000 0.00000 0.00000 1.95057 A50 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A51 2.23386 -0.00000 0.00000 -0.00000 -0.00000 2.23386 A52 1.99468 -0.00000 0.00000 0.00000 0.00000 1.99468 A53 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A54 2.18770 -0.00000 0.00000 -0.00000 -0.00000 2.18770 A55 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A56 2.07956 0.00000 0.00000 0.00000 0.00000 2.07956 A57 2.08156 -0.00000 0.00000 0.00000 0.00000 2.08156 A58 2.10434 -0.00000 0.00000 -0.00000 -0.00000 2.10434 A59 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A60 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A61 2.08893 0.00000 0.00000 -0.00000 -0.00000 2.08893 A62 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A63 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A64 2.09805 0.00000 0.00000 0.00000 0.00000 2.09805 A65 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A66 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A67 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A68 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10552 -0.00000 0.00000 -0.00000 -0.00000 2.10552 A71 2.07964 0.00000 0.00000 0.00000 0.00000 2.07964 A72 2.09802 0.00000 0.00000 0.00000 0.00000 2.09802 A73 3.14187 -0.00000 0.00000 0.00000 0.00000 3.14187 A74 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D2 3.08061 -0.00000 0.00000 -0.00000 -0.00000 3.08061 D3 0.00177 0.00000 0.00000 -0.00000 -0.00000 0.00177 D4 3.13761 0.00000 0.00000 -0.00000 -0.00000 3.13761 D5 -2.86452 -0.00000 0.00000 -0.00000 -0.00000 -2.86453 D6 -0.76021 0.00000 0.00000 -0.00000 -0.00000 -0.76021 D7 1.31396 0.00000 0.00000 -0.00000 -0.00000 1.31396 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D10 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D11 3.13810 0.00000 0.00000 -0.00000 -0.00000 3.13810 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10802 -0.00000 0.00000 -0.00000 -0.00000 -3.10802 D14 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D15 -3.13255 -0.00000 0.00000 -0.00000 -0.00000 -3.13255 D16 0.00642 -0.00000 0.00000 -0.00000 -0.00000 0.00642 D17 -3.13661 0.00000 0.00000 0.00000 0.00000 -3.13661 D18 3.10581 -0.00000 0.00000 0.00000 0.00000 3.10581 D19 -0.03722 0.00000 0.00000 0.00000 0.00000 -0.03722 D20 1.78162 0.00000 0.00000 0.00000 0.00000 1.78162 D21 -0.33355 0.00000 0.00000 0.00000 0.00000 -0.33355 D22 -2.41294 0.00000 0.00000 0.00000 0.00000 -2.41294 D23 -1.31361 0.00000 0.00000 0.00000 0.00000 -1.31361 D24 2.85440 0.00000 0.00000 0.00000 0.00000 2.85440 D25 0.77501 0.00000 0.00000 0.00000 0.00000 0.77501 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08011 0.00000 0.00000 0.00000 0.00000 -3.08011 D28 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D29 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D30 1.14873 -0.00000 0.00000 0.00000 0.00000 1.14873 D31 -0.97073 -0.00000 0.00000 0.00000 0.00000 -0.97072 D32 -3.01528 0.00000 0.00000 -0.00000 -0.00000 -3.01528 D33 -3.04467 -0.00000 0.00000 -0.00000 -0.00000 -3.04467 D34 1.11906 -0.00000 0.00000 0.00000 0.00000 1.11906 D35 -0.92549 -0.00000 0.00000 -0.00000 -0.00000 -0.92549 D36 -0.95378 0.00000 0.00000 -0.00000 -0.00000 -0.95378 D37 -3.07324 0.00000 0.00000 0.00000 0.00000 -3.07324 D38 1.16539 0.00000 0.00000 -0.00000 -0.00000 1.16539 D39 -0.04172 -0.00000 0.00000 -0.00000 -0.00000 -0.04172 D40 -3.12775 -0.00000 0.00000 -0.00000 -0.00000 -3.12775 D41 2.00525 -0.00000 0.00000 -0.00000 -0.00000 2.00525 D42 -1.08077 0.00000 0.00000 -0.00000 -0.00000 -1.08077 D43 -2.17988 -0.00000 0.00000 -0.00000 -0.00000 -2.17988 D44 1.01728 -0.00000 0.00000 -0.00000 -0.00000 1.01728 D45 0.10116 0.00000 0.00000 0.00000 0.00000 0.10116 D46 -3.03374 0.00000 0.00000 0.00000 0.00000 -3.03374 D47 -1.94587 0.00000 0.00000 0.00000 0.00000 -1.94587 D48 1.20242 0.00000 0.00000 0.00000 0.00000 1.20243 D49 2.23961 0.00000 0.00000 0.00000 0.00000 2.23961 D50 -0.89528 0.00000 0.00000 0.00000 0.00000 -0.89528 D51 -3.10993 0.00000 0.00000 0.00000 0.00000 -3.10993 D52 -0.02686 0.00000 0.00000 0.00000 0.00000 -0.02686 D53 -0.02170 0.00000 0.00000 -0.00000 -0.00000 -0.02170 D54 3.06137 -0.00000 0.00000 -0.00000 -0.00000 3.06137 D55 0.05234 -0.00000 0.00000 -0.00000 -0.00000 0.05234 D56 -3.12620 -0.00000 0.00000 -0.00000 -0.00000 -3.12620 D57 -3.03471 -0.00000 0.00000 0.00000 0.00000 -3.03471 D58 0.06993 0.00000 0.00000 0.00000 0.00000 0.06993 D59 3.13778 -0.00000 0.00000 0.00000 0.00000 3.13778 D60 -0.05344 -0.00000 0.00000 0.00000 0.00000 -0.05344 D61 0.05238 -0.00000 0.00000 -0.00000 -0.00000 0.05238 D62 -3.13884 0.00000 0.00000 0.00000 0.00000 -3.13884 D63 -3.10809 0.00000 0.00000 0.00000 0.00000 -3.10809 D64 0.08438 0.00000 0.00000 -0.00000 -0.00000 0.08438 D65 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D66 -3.00685 0.00000 0.00000 -0.00000 -0.00000 -3.00685 D67 -0.03627 0.00000 0.00000 0.00000 0.00000 -0.03627 D68 3.05192 0.00000 0.00000 0.00000 0.00000 3.05192 D69 3.06344 0.00000 0.00000 0.00000 0.00000 3.06344 D70 -0.04037 -0.00000 0.00000 -0.00000 -0.00000 -0.04037 D71 0.08248 0.00000 0.00000 -0.00000 -0.00000 0.08248 D72 -3.11844 -0.00000 0.00000 -0.00000 -0.00000 -3.11844 D73 -3.06572 0.00000 0.00000 0.00000 0.00000 -3.06572 D74 0.01655 0.00000 0.00000 -0.00000 -0.00000 0.01655 D75 0.00305 -0.00000 0.00000 0.00000 0.00000 0.00305 D76 3.13494 0.00000 0.00000 -0.00000 -0.00000 3.13494 D77 -3.13225 -0.00000 0.00000 0.00000 0.00000 -3.13224 D78 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D79 -3.09284 0.00000 0.00000 0.00001 0.00001 -3.09284 D80 0.04957 0.00000 0.00000 0.00001 0.00001 0.04958 D81 0.05900 0.00000 0.00000 0.00001 0.00001 0.05901 D82 -3.08177 0.00000 0.00000 0.00001 0.00001 -3.08177 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 -0.00000 0.00000 0.00000 0.00000 -3.13516 D87 3.13884 -0.00000 0.00000 0.00000 0.00000 3.13884 D88 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13673 0.00000 0.00000 -0.00000 -0.00000 3.13673 D94 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D97 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D102 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.288988D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7692 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6805 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3472 -DE/DX = 0.0 ! ! R4 R(3,20) 1.374 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9666 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4063 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3584 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3202 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3505 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3199 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3457 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4404 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3421 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3357 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1621 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0818 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5484 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0878 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0927 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5614 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4779 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3982 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3957 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3865 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0837 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3957 -DE/DX = 0.0 ! ! R28 R(18,19) 1.386 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0904 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3698 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3805 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0854 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4066 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0819 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4705 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4009 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4017 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3856 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0844 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4007 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0843 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4016 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4296 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3845 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0845 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0841 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0609 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.296 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4125 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3156 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7894 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0731 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.094 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1292 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.1812 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2718 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5456 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3002 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0227 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6771 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.9168 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6593 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.3804 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.1564 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.019 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6972 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.2431 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.1421 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1148 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.8177 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.8483 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.7859 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.9267 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.0025 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.9972 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.6973 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.5745 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6455 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2243 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7428 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9722 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.3286 -DE/DX = 0.0 ! ! A37 A(17,18,35) 117.9348 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.6687 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.2919 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.0458 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.4279 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.493 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.6513 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0048 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.3429 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7611 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.4964 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.6667 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7596 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2486 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9908 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.2868 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3647 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3462 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5851 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1501 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.2648 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5697 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.886 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5438 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6869 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2748 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0383 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.2096 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8596 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9308 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6314 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.0047 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3639 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6374 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1548 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2078 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.016 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9829 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3571 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.5061 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.1012 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7718 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -164.1252 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -43.5567 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 75.2844 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.121 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.684 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.287 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7998 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2671 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.0765 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0896 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.4817 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3677 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7146 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 177.95 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -2.1323 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.0795 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.1109 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.2514 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.2643 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.5452 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.4047 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5224 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.4771 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.4514 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9258 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.8174 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.6184 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -172.7628 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.4466 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.1176 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.0267 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.6476 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.0835 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.7722 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.3906 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.207 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.8926 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -61.9238 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.8978 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.2858 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.7959 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.8203 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.4899 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 68.8939 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.3205 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.2957 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.1856 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.5387 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.2431 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.4038 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.9989 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.1181 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.8763 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.0067 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7816 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.0617 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.0011 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.8421 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.0806 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.8347 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.8047 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.28 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.0781 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.8622 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.5221 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.313 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.7255 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.6733 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.6529 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.9483 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.1745 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6186 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4644 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) -0.0204 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.2064 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.8405 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.3809 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.5722 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8283 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4154 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1248 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6315 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8425 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0863 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1118 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9595 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0405 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9683 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7215 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2064 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0583 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9571 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8697 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1149 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0712 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9677 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9443 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0169 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0146 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9426 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9464 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0184 -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 0.565802D+01 0.143812D+02 0.479707D+02 x 0.301249D+00 0.765698D+00 0.255410D+01 y -0.442154D+01 -0.112384D+02 -0.374874D+02 z 0.351744D+01 0.894044D+01 0.298221D+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 0.647213D+03 0.959070D+02 0.106711D+03 aniso 0.100185D+04 0.148459D+03 0.165183D+03 xx 0.229464D+03 0.340030D+02 0.378335D+02 yx -0.692690D+02 -0.102646D+02 -0.114209D+02 yy 0.539641D+03 0.799665D+02 0.889747D+02 zx 0.280697D+02 0.415950D+01 0.462807D+01 zy -0.312985D+03 -0.463796D+02 -0.516042D+02 zz 0.117253D+04 0.173752D+03 0.193325D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.63393572 17.82289880 1.38201042 9 -0.44688849 10.89030527 -9.26579271 9 5.57489781 19.20965859 -9.03532688 8 4.92668043 14.56771890 -2.54641319 1 3.14234422 14.19337428 -2.43603203 7 9.86231410 9.83403008 -6.55237544 7 9.39607310 13.56985929 -8.57368957 7 8.95170515 13.83852585 -6.07497591 7 3.04507618 22.11181447 -0.94825217 7 -1.35736115 34.31371502 5.21323358 6 9.93455859 11.14151309 -8.76021987 6 9.22878502 11.59745061 -4.90534696 6 8.20506927 16.23886591 -5.03093673 6 5.33321019 16.34459770 -4.48031528 6 3.77636380 15.72170821 -6.90812506 6 2.28437755 13.54283620 -6.99434388 6 0.97852966 12.99868175 -9.19963869 6 1.01754743 14.61755905 -11.28137278 6 2.54790264 16.74246603 -11.22563122 6 3.91189837 17.21606559 -9.07714113 6 4.56066555 18.91907770 -3.72207279 6 3.74146855 19.71073982 -1.37524600 6 2.66608201 20.36467261 3.02145914 6 2.45336625 22.51406110 1.47223438 6 1.63897285 25.03220448 2.31948335 6 1.11186397 25.53556528 4.86443360 6 0.34063765 27.92170991 5.61799805 6 0.08778546 29.84675275 3.81886590 6 0.61409169 29.36456081 1.26815785 6 1.38291542 26.97345358 0.53555629 6 -0.70913427 32.31080784 4.58839706 1 10.40907286 10.28603664 -10.55524864 1 8.95524503 11.36154669 -2.89605615 1 2.18718995 12.21094350 -5.44177844 1 -0.24091153 14.19424140 -12.85712493 1 4.62627443 20.37432377 -5.16597414 1 2.27987582 20.21313893 5.02337288 1 1.30429226 24.07377034 6.28764556 1 -0.06405047 28.30159522 7.59043506 1 0.41719037 30.85988324 -0.11935763 1 1.79292147 26.58051354 -1.43284987 1 8.72057319 17.69591514 -6.38633357 1 9.20816099 16.55501206 -3.25405716 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.565802D+01 0.143812D+02 0.479707D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.565802D+01 0.143812D+02 0.479707D+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 0.647213D+03 0.959070D+02 0.106711D+03 aniso 0.100185D+04 0.148459D+03 0.165183D+03 xx 0.226665D+03 0.335882D+02 0.373719D+02 yx -0.514590D+02 -0.762544D+01 -0.848445D+01 yy 0.619885D+03 0.918574D+02 0.102205D+03 zx 0.158331D+02 0.234622D+01 0.261052D+01 zy 0.377585D+03 0.559523D+02 0.622553D+02 zz 0.109509D+04 0.162275D+03 0.180556D+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,2.2005564275,5.357 6155498,7.7226241354\F,-0.3492734031,7.4183643397,1.4678759501\F,2.951 1946588,10.1493770626,4.8143600442\O,2.7285726512,5.9258156384,5.04772 06388\H,1.7840206258,5.7324466671,4.9795028623\N,5.1586943179,6.087779 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SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 2 hours 47 minutes 34.2 seconds. Elapsed time: 0 days 0 hours 41 minutes 55.7 seconds. File lengths (MBytes): RWF= 1416 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 29 08:56:09 2023.